LAMMPS (5 Oct 2016) # calculate the energy volume curve for InP zincblende # define volume range and filename variable ndelta equal 100 variable volatom_min equal 20.0 variable volatom_max equal 29.0 variable evsvolfile string evsvol.dat # set up cell units metal boundary p p p # setup loop variables for box volume variable amin equal ${volatom_min}^(1/3)*2 variable amin equal 20^(1/3)*2 variable delta equal (${volatom_max}-${volatom_min})/${ndelta} variable delta equal (29-${volatom_min})/${ndelta} variable delta equal (29-20)/${ndelta} variable delta equal (29-20)/100 variable scale equal (${delta}/v_volatom+1)^(1/3) variable scale equal (0.09/v_volatom+1)^(1/3) # set up 8 atom InP zincblende unit cell lattice diamond ${amin} lattice diamond 5.42883523318981 Lattice spacing in x,y,z = 5.42884 5.42884 5.42884 region box prism 0 1 0 1 0 1 0 0 0 create_box 2 box Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 Created 8 atoms mass 1 114.76 mass 2 30.98 # choose potential pair_style vashishta/table 100000 0.2 pair_coeff * * InP.vashishta In P Reading potential file InP.vashishta with DATE: 2015-10-14 # setup neighbor style neighbor 1.0 nsq neigh_modify once no every 1 delay 0 check yes # setup output thermo_style custom step temp pe press vol thermo_modify norm no variable volatom equal vol/atoms variable eatom equal pe/atoms print "# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile} print "# Volume [A^3/atom] Energy [eV/atom]" file evsvol.dat # Volume [A^3/atom] Energy [eV/atom] # loop over range of volumes label loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00149775560818 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale ${scale} remap change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.00149775560818 remap triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0) triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0) triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -24.633958 315900.51 160.72 Loop time of 5.00679e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.007e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 320 ave 320 max 320 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 140 max 140 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 20.09 -3.07924476110437 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00149105588627 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale ${scale} remap change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale 1.00149105588627 remap triclinic box = (-0.00811894 -0.00406553 -0.00406553) to (5.43695 5.4329 5.4329) with tilt (0 0 0) triclinic box = (-0.00811894 -0.00811894 -0.00406553) to (5.43695 5.43695 5.4329) with tilt (0 0 0) triclinic box = (-0.00811894 -0.00811894 -0.00811894) to (5.43695 5.43695 5.43695) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -24.773834 306658.05 161.44 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 320 ave 320 max 320 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 140 max 140 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 20.1799999999997 -3.09672919361856 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00148441583558 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale ${scale} remap change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale 1.00148441583558 remap triclinic box = (-0.0121603 -0.00811894 -0.00811894) to (5.441 5.43695 5.43695) with tilt (0 0 0) triclinic box = (-0.0121603 -0.0121603 -0.00811894) to (5.441 5.441 5.43695) with tilt (0 0 0) triclinic box = (-0.0121603 -0.0121603 -0.0121603) to (5.441 5.441 5.441) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -24.909614 297676.86 162.16 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 320 ave 320 max 320 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 140 max 140 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 20.2699999999996 -3.11370181236749 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00147783466245 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale ${scale} remap change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale 1.00147783466245 remap triclinic box = (-0.0161898 -0.0121603 -0.0121603) to (5.44502 5.441 5.441) with tilt (0 0 0) triclinic box = (-0.0161898 -0.0161898 -0.0121603) to (5.44502 5.44502 5.441) with tilt (0 0 0) triclinic box = (-0.0161898 -0.0161898 -0.0161898) to (5.44502 5.44502 5.44502) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -25.041417 288949.18 162.88 Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 320 ave 320 max 320 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 140 max 140 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 20.3599999999999 -3.13017708183534 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00147131158722 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale ${scale} remap change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale 1.00147131158722 remap triclinic box = (-0.0202073 -0.0161898 -0.0161898) to (5.44904 5.44502 5.44502) with tilt (0 0 0) triclinic box = (-0.0202073 -0.0202073 -0.0161898) to (5.44904 5.44904 5.44502) with tilt (0 0 0) triclinic box = (-0.0202073 -0.0202073 -0.0202073) to (5.44904 5.44904 5.44904) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -25.169352 280467.47 163.6 Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 20.4500000000002 -3.14616903315461 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00146484584395 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale ${scale} remap change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale 1.00146484584395 remap triclinic box = (-0.0242131 -0.0202073 -0.0202073) to (5.45305 5.44904 5.44904) with tilt (0 0 0) triclinic box = (-0.0242131 -0.0242131 -0.0202073) to (5.45305 5.45305 5.44904) with tilt (0 0 0) triclinic box = (-0.0242131 -0.0242131 -0.0242131) to (5.45305 5.45305 5.45305) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -25.29353 272224.45 164.32 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 20.5400000000003 -3.16169128462301 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.0014584366801 y scale ${scale} z scale ${scale} remap change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale ${scale} remap change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale 1.0014584366801 remap triclinic box = (-0.0282073 -0.0242131 -0.0242131) to (5.45704 5.45305 5.45305) with tilt (0 0 0) triclinic box = (-0.0282073 -0.0282073 -0.0242131) to (5.45704 5.45704 5.45305) with tilt (0 0 0) triclinic box = (-0.0282073 -0.0282073 -0.0282073) to (5.45704 5.45704 5.45704) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -25.414056 264213.09 165.04 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 20.6300000000001 -3.17675702854268 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00145208335626 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale ${scale} remap change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale 1.00145208335626 remap triclinic box = (-0.0321898 -0.0282073 -0.0282073) to (5.46103 5.45704 5.45704) with tilt (0 0 0) triclinic box = (-0.0321898 -0.0321898 -0.0282073) to (5.46103 5.46103 5.45704) with tilt (0 0 0) triclinic box = (-0.0321898 -0.0321898 -0.0321898) to (5.46103 5.46103 5.46103) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -25.531033 256426.59 165.76 Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 20.7200000000001 -3.19137907910259 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00144578514582 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale ${scale} remap change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale 1.00144578514582 remap triclinic box = (-0.0361608 -0.0321898 -0.0321898) to (5.465 5.46103 5.46103) with tilt (0 0 0) triclinic box = (-0.0361608 -0.0361608 -0.0321898) to (5.465 5.465 5.46103) with tilt (0 0 0) triclinic box = (-0.0361608 -0.0361608 -0.0361608) to (5.465 5.465 5.465) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -25.644559 248858.32 166.48 Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 20.8100000000003 -3.20556992522185 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00143954133473 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale ${scale} remap change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale 1.00143954133473 remap triclinic box = (-0.0401203 -0.0361608 -0.0361608) to (5.46896 5.465 5.465) with tilt (0 0 0) triclinic box = (-0.0401203 -0.0401203 -0.0361608) to (5.46896 5.46896 5.465) with tilt (0 0 0) triclinic box = (-0.0401203 -0.0401203 -0.0401203) to (5.46896 5.46896 5.46896) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -25.754685 240961.63 167.2 Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.623e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 20.9000000000003 -3.21933562950284 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00143335122124 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale ${scale} remap change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale 1.00143335122124 remap triclinic box = (-0.0440686 -0.0401203 -0.0401203) to (5.4729 5.46896 5.46896) with tilt (0 0 0) triclinic box = (-0.0440686 -0.0440686 -0.0401203) to (5.4729 5.4729 5.46896) with tilt (0 0 0) triclinic box = (-0.0440686 -0.0440686 -0.0440686) to (5.4729 5.4729 5.4729) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -25.861048 232444.2 167.92 Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.099e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 20.9900000000005 -3.2326310536184 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00142721411559 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale ${scale} remap change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale 1.00142721411559 remap triclinic box = (-0.0480055 -0.0440686 -0.0440686) to (5.47684 5.4729 5.4729) with tilt (0 0 0) triclinic box = (-0.0480055 -0.0480055 -0.0440686) to (5.47684 5.47684 5.4729) with tilt (0 0 0) triclinic box = (-0.0480055 -0.0480055 -0.0480055) to (5.47684 5.47684 5.47684) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -25.963633 224145.1 168.64 Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 21.0800000000004 -3.24545417461743 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00142112933981 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale ${scale} remap change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale 1.00142112933981 remap triclinic box = (-0.0519313 -0.0480055 -0.0480055) to (5.48077 5.47684 5.47684) with tilt (0 0 0) triclinic box = (-0.0519313 -0.0519313 -0.0480055) to (5.48077 5.48077 5.47684) with tilt (0 0 0) triclinic box = (-0.0519313 -0.0519313 -0.0519313) to (5.48077 5.48077 5.48077) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -26.062537 216058.22 169.36 Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.099e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 21.1700000000001 -3.25781708529455 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00141509622744 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale ${scale} remap change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale 1.00141509622744 remap triclinic box = (-0.0558459 -0.0519313 -0.0519313) to (5.48468 5.48077 5.48077) with tilt (0 0 0) triclinic box = (-0.0558459 -0.0558459 -0.0519313) to (5.48468 5.48468 5.48077) with tilt (0 0 0) triclinic box = (-0.0558459 -0.0558459 -0.0558459) to (5.48468 5.48468 5.48468) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -26.157852 208177.67 170.08 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 21.2600000000005 -3.26973156065351 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00140911412325 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale ${scale} remap change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale 1.00140911412325 remap triclinic box = (-0.0597495 -0.0558459 -0.0558459) to (5.48858 5.48468 5.48468) with tilt (0 0 0) triclinic box = (-0.0597495 -0.0597495 -0.0558459) to (5.48858 5.48858 5.48468) with tilt (0 0 0) triclinic box = (-0.0597495 -0.0597495 -0.0597495) to (5.48858 5.48858 5.48858) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -26.249672 200497.73 170.8 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 21.3500000000002 -3.2812090201723 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00140318238311 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale ${scale} remap change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale 1.00140318238311 remap triclinic box = (-0.0636422 -0.0597495 -0.0597495) to (5.49248 5.48858 5.48858) with tilt (0 0 0) triclinic box = (-0.0636422 -0.0636422 -0.0597495) to (5.49248 5.49248 5.48858) with tilt (0 0 0) triclinic box = (-0.0636422 -0.0636422 -0.0636422) to (5.49248 5.49248 5.49248) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -26.338085 193012.87 171.52 Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 21.4400000000004 -3.29226057421918 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00139730037362 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale ${scale} remap change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale 1.00139730037362 remap triclinic box = (-0.067524 -0.0636422 -0.0636422) to (5.49636 5.49248 5.49248) with tilt (0 0 0) triclinic box = (-0.067524 -0.067524 -0.0636422) to (5.49636 5.49636 5.49248) with tilt (0 0 0) triclinic box = (-0.067524 -0.067524 -0.067524) to (5.49636 5.49636 5.49636) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -26.423176 185717.72 172.24 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 21.5300000000002 -3.3028970269302 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00139146747202 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale ${scale} remap change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale 1.00139146747202 remap triclinic box = (-0.071395 -0.067524 -0.067524) to (5.50023 5.49636 5.49636) with tilt (0 0 0) triclinic box = (-0.071395 -0.071395 -0.067524) to (5.50023 5.50023 5.49636) with tilt (0 0 0) triclinic box = (-0.071395 -0.071395 -0.071395) to (5.50023 5.50023 5.50023) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -26.505031 178607.08 172.96 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 21.6200000000004 -3.31312888783497 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00138568306585 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale ${scale} remap change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale 1.00138568306585 remap triclinic box = (-0.0752552 -0.071395 -0.071395) to (5.50409 5.50023 5.50023) with tilt (0 0 0) triclinic box = (-0.0752552 -0.0752552 -0.071395) to (5.50409 5.50409 5.50023) with tilt (0 0 0) triclinic box = (-0.0752552 -0.0752552 -0.0752552) to (5.50409 5.50409 5.50409) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -26.583731 171675.9 173.68 Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 21.7100000000001 -3.32296638082467 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00137994655284 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale ${scale} remap change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale 1.00137994655284 remap triclinic box = (-0.0791048 -0.0752552 -0.0752552) to (5.50794 5.50409 5.50409) with tilt (0 0 0) triclinic box = (-0.0791048 -0.0791048 -0.0752552) to (5.50794 5.50794 5.50409) with tilt (0 0 0) triclinic box = (-0.0791048 -0.0791048 -0.0791048) to (5.50794 5.50794 5.50794) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -26.659356 164919.3 174.4 Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.623e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 21.7999999999999 -3.33241945212794 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00137425734062 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale ${scale} remap change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale 1.00137425734062 remap triclinic box = (-0.0829438 -0.0791048 -0.0791048) to (5.51178 5.50794 5.50794) with tilt (0 0 0) triclinic box = (-0.0829438 -0.0829438 -0.0791048) to (5.51178 5.51178 5.50794) with tilt (0 0 0) triclinic box = (-0.0829438 -0.0829438 -0.0829438) to (5.51178 5.51178 5.51178) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -26.731982 158332.53 175.12 Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.099e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 320 ave 321 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 21.89 -3.34149777744401 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00136861484656 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale ${scale} remap change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale 1.00136861484656 remap triclinic box = (-0.0867724 -0.0829438 -0.0829438) to (5.51561 5.51178 5.51178) with tilt (0 0 0) triclinic box = (-0.0867724 -0.0867724 -0.0829438) to (5.51561 5.51561 5.51178) with tilt (0 0 0) triclinic box = (-0.0867724 -0.0867724 -0.0867724) to (5.51561 5.51561 5.51561) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -26.801686 151911 175.84 Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 21.9800000000002 -3.35021077299747 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00136301849755 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale ${scale} remap change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale 1.00136301849755 remap triclinic box = (-0.0905904 -0.0867724 -0.0867724) to (5.51943 5.51561 5.51561) with tilt (0 0 0) triclinic box = (-0.0905904 -0.0905904 -0.0867724) to (5.51943 5.51943 5.51561) with tilt (0 0 0) triclinic box = (-0.0905904 -0.0905904 -0.0905904) to (5.51943 5.51943 5.51943) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -26.86854 145650.27 176.56 Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.801e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 22.0700000000002 -3.35856755860265 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00135746772984 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale ${scale} remap change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale 1.00135746772984 remap triclinic box = (-0.0943981 -0.0905904 -0.0905904) to (5.52323 5.51943 5.51943) with tilt (0 0 0) triclinic box = (-0.0943981 -0.0943981 -0.0905904) to (5.52323 5.52323 5.51943) with tilt (0 0 0) triclinic box = (-0.0943981 -0.0943981 -0.0943981) to (5.52323 5.52323 5.52323) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -26.932617 139545.99 177.28 Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.623e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 22.1600000000005 -3.36657708746844 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00135196198879 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale ${scale} remap change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale 1.00135196198879 remap triclinic box = (-0.0981955 -0.0943981 -0.0943981) to (5.52703 5.52323 5.52323) with tilt (0 0 0) triclinic box = (-0.0981955 -0.0981955 -0.0943981) to (5.52703 5.52703 5.52323) with tilt (0 0 0) triclinic box = (-0.0981955 -0.0981955 -0.0981955) to (5.52703 5.52703 5.52703) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -26.993984 133593.98 178 Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 22.2500000000003 -3.37424801030897 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00134650072876 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale ${scale} remap change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale 1.00134650072876 remap triclinic box = (-0.101983 -0.0981955 -0.0981955) to (5.53082 5.52703 5.52703) with tilt (0 0 0) triclinic box = (-0.101983 -0.101983 -0.0981955) to (5.53082 5.53082 5.52703) with tilt (0 0 0) triclinic box = (-0.101983 -0.101983 -0.101983) to (5.53082 5.53082 5.53082) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.05271 127790.17 178.72 Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 22.34 -3.38158876850745 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00134108341287 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale ${scale} remap change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale 1.00134108341287 remap triclinic box = (-0.10576 -0.101983 -0.101983) to (5.53459 5.53082 5.53082) with tilt (0 0 0) triclinic box = (-0.10576 -0.10576 -0.101983) to (5.53459 5.53459 5.53082) with tilt (0 0 0) triclinic box = (-0.10576 -0.10576 -0.10576) to (5.53459 5.53459 5.53459) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.108861 122130.62 179.44 Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.801e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 22.4299999999997 -3.38860757333225 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00133570951285 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale ${scale} remap change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale 1.00133570951285 remap triclinic box = (-0.109527 -0.10576 -0.10576) to (5.53836 5.53459 5.53459) with tilt (0 0 0) triclinic box = (-0.109527 -0.109527 -0.10576) to (5.53836 5.53836 5.53459) with tilt (0 0 0) triclinic box = (-0.109527 -0.109527 -0.109527) to (5.53836 5.53836 5.53836) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.162499 116611.48 180.16 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 22.5199999999998 -3.3953124347329 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00133037850885 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale ${scale} remap change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale 1.00133037850885 remap triclinic box = (-0.113284 -0.109527 -0.109527) to (5.54212 5.53836 5.53836) with tilt (0 0 0) triclinic box = (-0.113284 -0.113284 -0.109527) to (5.54212 5.54212 5.53836) with tilt (0 0 0) triclinic box = (-0.113284 -0.113284 -0.113284) to (5.54212 5.54212 5.54212) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.213689 111229.06 180.88 Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 22.6099999999997 -3.40171110563534 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00132508988931 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale ${scale} remap change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale 1.00132508988931 remap triclinic box = (-0.117031 -0.113284 -0.113284) to (5.54587 5.54212 5.54212) with tilt (0 0 0) triclinic box = (-0.117031 -0.117031 -0.113284) to (5.54587 5.54587 5.54212) with tilt (0 0 0) triclinic box = (-0.117031 -0.117031 -0.117031) to (5.54587 5.54587 5.54587) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.262489 105979.74 181.6 Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.623e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 22.6999999999996 -3.40781118615957 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00131984315076 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale ${scale} remap change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale 1.00131984315076 remap triclinic box = (-0.120768 -0.117031 -0.117031) to (5.5496 5.54587 5.54587) with tilt (0 0 0) triclinic box = (-0.120768 -0.120768 -0.117031) to (5.5496 5.5496 5.54587) with tilt (0 0 0) triclinic box = (-0.120768 -0.120768 -0.120768) to (5.5496 5.5496 5.5496) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.30896 100860.02 182.32 Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 22.7899999999997 -3.41362005494696 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00131463779767 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale ${scale} remap change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale 1.00131463779767 remap triclinic box = (-0.124495 -0.120768 -0.120768) to (5.55333 5.5496 5.5496) with tilt (0 0 0) triclinic box = (-0.124495 -0.124495 -0.120768) to (5.55333 5.55333 5.5496) with tilt (0 0 0) triclinic box = (-0.124495 -0.124495 -0.124495) to (5.55333 5.55333 5.55333) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.353159 95866.501 183.04 Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.623e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 22.88 -3.41914489069788 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00130947334229 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale ${scale} remap change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale 1.00130947334229 remap triclinic box = (-0.128212 -0.124495 -0.124495) to (5.55705 5.55333 5.55333) with tilt (0 0 0) triclinic box = (-0.128212 -0.128212 -0.124495) to (5.55705 5.55705 5.55333) with tilt (0 0 0) triclinic box = (-0.128212 -0.128212 -0.128212) to (5.55705 5.55705 5.55705) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.395142 90995.883 183.76 Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.801e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 22.9699999999997 -3.42439268963348 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00130434930454 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale ${scale} remap change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale 1.00130434930454 remap triclinic box = (-0.13192 -0.128212 -0.128212) to (5.56076 5.55705 5.55705) with tilt (0 0 0) triclinic box = (-0.13192 -0.13192 -0.128212) to (5.56076 5.56076 5.55705) with tilt (0 0 0) triclinic box = (-0.13192 -0.13192 -0.13192) to (5.56076 5.56076 5.56076) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.434962 86244.965 184.48 Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 23.0599999999998 -3.42937026312516 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00129926521177 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale ${scale} remap change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale 1.00129926521177 remap triclinic box = (-0.135618 -0.13192 -0.13192) to (5.56445 5.56076 5.56076) with tilt (0 0 0) triclinic box = (-0.135618 -0.135618 -0.13192) to (5.56445 5.56445 5.56076) with tilt (0 0 0) triclinic box = (-0.135618 -0.135618 -0.135618) to (5.56445 5.56445 5.56445) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.472674 81610.635 185.2 Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 23.1499999999995 -3.43408424864333 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00129422059873 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale ${scale} remap change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale 1.00129422059873 remap triclinic box = (-0.139307 -0.135618 -0.135618) to (5.56814 5.56445 5.56445) with tilt (0 0 0) triclinic box = (-0.139307 -0.139307 -0.135618) to (5.56814 5.56814 5.56445) with tilt (0 0 0) triclinic box = (-0.139307 -0.139307 -0.139307) to (5.56814 5.56814 5.56814) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.508329 77089.873 185.92 Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.503e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 23.2399999999998 -3.43854111065203 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00128921500731 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale ${scale} remap change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale 1.00128921500731 remap triclinic box = (-0.142986 -0.139307 -0.139307) to (5.57182 5.56814 5.56814) with tilt (0 0 0) triclinic box = (-0.142986 -0.142986 -0.139307) to (5.57182 5.57182 5.56814) with tilt (0 0 0) triclinic box = (-0.142986 -0.142986 -0.142986) to (5.57182 5.57182 5.57182) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.541977 72679.744 186.64 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 140 ave 350 max 70 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 560 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 23.3299999999999 -3.44274714722931 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.0012842479865 y scale ${scale} z scale ${scale} remap change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale ${scale} remap change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale 1.0012842479865 remap triclinic box = (-0.146656 -0.142986 -0.142986) to (5.57549 5.57182 5.57182) with tilt (0 0 0) triclinic box = (-0.146656 -0.146656 -0.142986) to (5.57549 5.57549 5.57182) with tilt (0 0 0) triclinic box = (-0.146656 -0.146656 -0.146656) to (5.57549 5.57549 5.57549) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.573668 68377.396 187.36 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 23.4199999999997 -3.44670849623452 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00127931909221 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale ${scale} remap change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale 1.00127931909221 remap triclinic box = (-0.150316 -0.146656 -0.146656) to (5.57915 5.57549 5.57549) with tilt (0 0 0) triclinic box = (-0.150316 -0.150316 -0.146656) to (5.57915 5.57915 5.57549) with tilt (0 0 0) triclinic box = (-0.150316 -0.150316 -0.150316) to (5.57915 5.57915 5.57915) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.603449 64180.063 188.08 Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.623e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 23.5100000000001 -3.45043112723527 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00127442788711 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale ${scale} remap change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale 1.00127442788711 remap triclinic box = (-0.153967 -0.150316 -0.150316) to (5.5828 5.57915 5.57915) with tilt (0 0 0) triclinic box = (-0.153967 -0.153967 -0.150316) to (5.5828 5.5828 5.57915) with tilt (0 0 0) triclinic box = (-0.153967 -0.153967 -0.153967) to (5.5828 5.5828 5.5828) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.631367 60085.061 188.8 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 23.5999999999998 -3.45392085701917 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00126957394058 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale ${scale} remap change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale 1.00126957394058 remap triclinic box = (-0.157608 -0.153967 -0.153967) to (5.58644 5.5828 5.5828) with tilt (0 0 0) triclinic box = (-0.157608 -0.157608 -0.153967) to (5.58644 5.58644 5.5828) with tilt (0 0 0) triclinic box = (-0.157608 -0.157608 -0.157608) to (5.58644 5.58644 5.58644) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.657467 56089.766 189.52 Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.801e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 23.6899999999998 -3.45718337884913 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.0012647568285 y scale ${scale} z scale ${scale} remap change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale ${scale} remap change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale 1.0012647568285 remap triclinic box = (-0.161241 -0.157608 -0.157608) to (5.59008 5.58644 5.58644) with tilt (0 0 0) triclinic box = (-0.161241 -0.161241 -0.157608) to (5.59008 5.59008 5.58644) with tilt (0 0 0) triclinic box = (-0.161241 -0.161241 -0.161241) to (5.59008 5.59008 5.59008) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.681794 52191.647 190.24 Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 23.78 -3.46022420465504 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00125997613317 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale ${scale} remap change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale 1.00125997613317 remap triclinic box = (-0.164864 -0.161241 -0.161241) to (5.5937 5.59008 5.59008) with tilt (0 0 0) triclinic box = (-0.164864 -0.164864 -0.161241) to (5.5937 5.5937 5.59008) with tilt (0 0 0) triclinic box = (-0.164864 -0.164864 -0.164864) to (5.5937 5.5937 5.5937) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.70439 48388.232 190.96 Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.623e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 23.8699999999999 -3.46304873498094 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00125523144319 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale ${scale} remap change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale 1.00125523144319 remap triclinic box = (-0.168478 -0.164864 -0.164864) to (5.59731 5.5937 5.5937) with tilt (0 0 0) triclinic box = (-0.168478 -0.168478 -0.164864) to (5.59731 5.59731 5.5937) with tilt (0 0 0) triclinic box = (-0.168478 -0.168478 -0.168478) to (5.59731 5.59731 5.59731) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.725298 44677.126 191.68 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 23.9599999999996 -3.46566221328401 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00125052235334 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale ${scale} remap change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale 1.00125052235334 remap triclinic box = (-0.172083 -0.168478 -0.168478) to (5.60092 5.59731 5.59731) with tilt (0 0 0) triclinic box = (-0.172083 -0.172083 -0.168478) to (5.60092 5.60092 5.59731) with tilt (0 0 0) triclinic box = (-0.172083 -0.172083 -0.172083) to (5.60092 5.60092 5.60092) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.744558 41055.991 192.4 Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.503e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 24.0499999999997 -3.46806977472626 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00124584846443 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale ${scale} remap change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale 1.00124584846443 remap triclinic box = (-0.175679 -0.172083 -0.172083) to (5.60451 5.60092 5.60092) with tilt (0 0 0) triclinic box = (-0.175679 -0.175679 -0.172083) to (5.60451 5.60451 5.60092) with tilt (0 0 0) triclinic box = (-0.175679 -0.175679 -0.175679) to (5.60451 5.60451 5.60451) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.762211 37522.574 193.12 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 24.1399999999998 -3.47027638084147 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00124120938324 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale ${scale} remap change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale 1.00124120938324 remap triclinic box = (-0.179267 -0.175679 -0.175679) to (5.6081 5.60451 5.60451) with tilt (0 0 0) triclinic box = (-0.179267 -0.179267 -0.175679) to (5.6081 5.6081 5.60451) with tilt (0 0 0) triclinic box = (-0.179267 -0.179267 -0.179267) to (5.6081 5.6081 5.6081) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.778295 34074.66 193.84 Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 24.2299999999998 -3.47228692286952 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00123660472238 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale ${scale} remap change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale 1.00123660472238 remap triclinic box = (-0.182845 -0.179267 -0.179267) to (5.61168 5.6081 5.6081) with tilt (0 0 0) triclinic box = (-0.182845 -0.182845 -0.179267) to (5.61168 5.61168 5.6081) with tilt (0 0 0) triclinic box = (-0.182845 -0.182845 -0.182845) to (5.61168 5.61168 5.61168) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.792849 30710.111 194.56 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 24.3199999999999 -3.47410613611888 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00123203410018 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale ${scale} remap change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale 1.00123203410018 remap triclinic box = (-0.186414 -0.182845 -0.182845) to (5.61525 5.61168 5.61168) with tilt (0 0 0) triclinic box = (-0.186414 -0.186414 -0.182845) to (5.61525 5.61525 5.61168) with tilt (0 0 0) triclinic box = (-0.186414 -0.186414 -0.186414) to (5.61525 5.61525 5.61525) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.805909 27426.844 195.28 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 24.4099999999996 -3.47573864495606 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00122749714061 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale ${scale} remap change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale 1.00122749714061 remap triclinic box = (-0.189975 -0.186414 -0.186414) to (5.61881 5.61525 5.61525) with tilt (0 0 0) triclinic box = (-0.189975 -0.189975 -0.186414) to (5.61881 5.61881 5.61525) with tilt (0 0 0) triclinic box = (-0.189975 -0.189975 -0.189975) to (5.61881 5.61881 5.61881) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.817512 24222.839 196 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 24.4999999999996 -3.47718895065578 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00122299347313 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale ${scale} remap change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale 1.00122299347313 remap triclinic box = (-0.193527 -0.189975 -0.189975) to (5.62236 5.61881 5.61881) with tilt (0 0 0) triclinic box = (-0.193527 -0.193527 -0.189975) to (5.62236 5.62236 5.61881) with tilt (0 0 0) triclinic box = (-0.193527 -0.193527 -0.193527) to (5.62236 5.62236 5.62236) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.827692 21096.122 196.72 Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 24.5899999999993 -3.47846145685936 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00121852273265 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale ${scale} remap change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale 1.00121852273265 remap triclinic box = (-0.197071 -0.193527 -0.193527) to (5.62591 5.62236 5.62236) with tilt (0 0 0) triclinic box = (-0.197071 -0.197071 -0.193527) to (5.62591 5.62591 5.62236) with tilt (0 0 0) triclinic box = (-0.197071 -0.197071 -0.197071) to (5.62591 5.62591 5.62591) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.836484 18044.777 197.44 Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 24.6799999999993 -3.47956045032069 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00121408455937 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale ${scale} remap change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale 1.00121408455937 remap triclinic box = (-0.200605 -0.197071 -0.197071) to (5.62944 5.62591 5.62591) with tilt (0 0 0) triclinic box = (-0.200605 -0.200605 -0.197071) to (5.62944 5.62944 5.62591) with tilt (0 0 0) triclinic box = (-0.200605 -0.200605 -0.200605) to (5.62944 5.62944 5.62944) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.843921 15066.943 198.16 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 24.769999999999 -3.48049011315107 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00120967859874 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale ${scale} remap change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale 1.00120967859874 remap triclinic box = (-0.204132 -0.200605 -0.200605) to (5.63297 5.62944 5.62944) with tilt (0 0 0) triclinic box = (-0.204132 -0.204132 -0.200605) to (5.63297 5.63297 5.62944) with tilt (0 0 0) triclinic box = (-0.204132 -0.204132 -0.204132) to (5.63297 5.63297 5.63297) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.850036 12160.806 198.88 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 24.859999999999 -3.48125452393207 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00120530450131 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale ${scale} remap change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale 1.00120530450131 remap triclinic box = (-0.207649 -0.204132 -0.204132) to (5.63648 5.63297 5.63297) with tilt (0 0 0) triclinic box = (-0.207649 -0.207649 -0.204132) to (5.63648 5.63648 5.63297) with tilt (0 0 0) triclinic box = (-0.207649 -0.207649 -0.207649) to (5.63648 5.63648 5.63648) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.854861 9324.6056 199.6 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 24.9499999999988 -3.48185765523849 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00120096192269 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale ${scale} remap change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale 1.00120096192269 remap triclinic box = (-0.211159 -0.207649 -0.207649) to (5.63999 5.63648 5.63648) with tilt (0 0 0) triclinic box = (-0.211159 -0.211159 -0.207649) to (5.63999 5.63999 5.63648) with tilt (0 0 0) triclinic box = (-0.211159 -0.211159 -0.211159) to (5.63999 5.63999 5.63999) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.858427 6556.6252 200.32 Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 25.0399999999985 -3.48230338941067 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00119665052343 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale ${scale} remap change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale 1.00119665052343 remap triclinic box = (-0.21466 -0.211159 -0.211159) to (5.64349 5.63999 5.63999) with tilt (0 0 0) triclinic box = (-0.21466 -0.21466 -0.211159) to (5.64349 5.64349 5.63999) with tilt (0 0 0) triclinic box = (-0.21466 -0.21466 -0.21466) to (5.64349 5.64349 5.64349) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.860764 3855.194 201.04 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 25.1299999999987 -3.48259551601696 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00119236996892 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale ${scale} remap change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale 1.00119236996892 remap triclinic box = (-0.218152 -0.21466 -0.21466) to (5.64699 5.64349 5.64349) with tilt (0 0 0) triclinic box = (-0.218152 -0.218152 -0.21466) to (5.64699 5.64699 5.64349) with tilt (0 0 0) triclinic box = (-0.218152 -0.218152 -0.218152) to (5.64699 5.64699 5.64699) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.861902 1218.687 201.76 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 25.2199999999989 -3.48273772892893 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00118811992934 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale ${scale} remap change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale 1.00118811992934 remap triclinic box = (-0.221636 -0.218152 -0.218152) to (5.65047 5.64699 5.64699) with tilt (0 0 0) triclinic box = (-0.221636 -0.221636 -0.218152) to (5.65047 5.65047 5.64699) with tilt (0 0 0) triclinic box = (-0.221636 -0.221636 -0.221636) to (5.65047 5.65047 5.65047) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.861869 -1354.4715 202.48 Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 25.3099999999989 -3.48273361951236 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00118390007955 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale ${scale} remap change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale 1.00118390007955 remap triclinic box = (-0.225112 -0.221636 -0.221636) to (5.65395 5.65047 5.65047) with tilt (0 0 0) triclinic box = (-0.225112 -0.225112 -0.221636) to (5.65395 5.65395 5.65047) with tilt (0 0 0) triclinic box = (-0.225112 -0.225112 -0.225112) to (5.65395 5.65395 5.65395) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.860694 -3865.8233 203.2 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 25.3999999999989 -3.48258671105011 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00117971009901 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale ${scale} remap change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale 1.00117971009901 remap triclinic box = (-0.22858 -0.225112 -0.225112) to (5.65742 5.65395 5.65395) with tilt (0 0 0) triclinic box = (-0.22858 -0.22858 -0.225112) to (5.65742 5.65742 5.65395) with tilt (0 0 0) triclinic box = (-0.22858 -0.22858 -0.22858) to (5.65742 5.65742 5.65742) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.858403 -6316.8674 203.92 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 25.4899999999987 -3.48230043625636 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00117554967171 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale ${scale} remap change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale 1.00117554967171 remap triclinic box = (-0.23204 -0.22858 -0.22858) to (5.66088 5.65742 5.65742) with tilt (0 0 0) triclinic box = (-0.23204 -0.23204 -0.22858) to (5.66088 5.66088 5.65742) with tilt (0 0 0) triclinic box = (-0.23204 -0.23204 -0.23204) to (5.66088 5.66088 5.66088) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.855025 -8709.0557 204.64 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 25.5799999999985 -3.48187813151954 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00117141848607 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale ${scale} remap change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale 1.00117141848607 remap triclinic box = (-0.235491 -0.23204 -0.23204) to (5.66433 5.66088 5.66088) with tilt (0 0 0) triclinic box = (-0.235491 -0.235491 -0.23204) to (5.66433 5.66433 5.66088) with tilt (0 0 0) triclinic box = (-0.235491 -0.235491 -0.235491) to (5.66433 5.66433 5.66433) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.850585 -11043.813 205.36 Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 25.6699999999982 -3.48132307290237 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00116731623489 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale ${scale} remap change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale 1.00116731623489 remap triclinic box = (-0.238935 -0.235491 -0.235491) to (5.66777 5.66433 5.66433) with tilt (0 0 0) triclinic box = (-0.238935 -0.238935 -0.235491) to (5.66777 5.66777 5.66433) with tilt (0 0 0) triclinic box = (-0.238935 -0.238935 -0.238935) to (5.66777 5.66777 5.66777) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.845108 -13322.517 206.08 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 25.7599999999983 -3.48063844047623 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00116324261524 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale ${scale} remap change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale 1.00116324261524 remap triclinic box = (-0.24237 -0.238935 -0.238935) to (5.67121 5.66777 5.66777) with tilt (0 0 0) triclinic box = (-0.24237 -0.24237 -0.238935) to (5.67121 5.67121 5.66777) with tilt (0 0 0) triclinic box = (-0.24237 -0.24237 -0.24237) to (5.67121 5.67121 5.67121) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.838619 -15546.513 206.8 Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 25.8499999999986 -3.47982734781166 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00115919732841 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale ${scale} remap change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale 1.00115919732841 remap triclinic box = (-0.245798 -0.24237 -0.24237) to (5.67463 5.67121 5.67121) with tilt (0 0 0) triclinic box = (-0.245798 -0.245798 -0.24237) to (5.67463 5.67463 5.67121) with tilt (0 0 0) triclinic box = (-0.245798 -0.245798 -0.245798) to (5.67463 5.67463 5.67463) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.831143 -17717.114 207.52 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 25.9399999999987 -3.4788928354531 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00115518007984 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale ${scale} remap change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale 1.00115518007984 remap triclinic box = (-0.249217 -0.245798 -0.245798) to (5.67805 5.67463 5.67463) with tilt (0 0 0) triclinic box = (-0.249217 -0.249217 -0.245798) to (5.67805 5.67805 5.67463) with tilt (0 0 0) triclinic box = (-0.249217 -0.249217 -0.249217) to (5.67805 5.67805 5.67805) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.822703 -19835.592 208.24 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 26.0299999999988 -3.47783785850754 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00115119057903 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale ${scale} remap change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale 1.00115119057903 remap triclinic box = (-0.252629 -0.249217 -0.249217) to (5.68146 5.67805 5.67805) with tilt (0 0 0) triclinic box = (-0.252629 -0.252629 -0.249217) to (5.68146 5.68146 5.67805) with tilt (0 0 0) triclinic box = (-0.252629 -0.252629 -0.252629) to (5.68146 5.68146 5.68146) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.813323 -21903.187 208.96 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 26.1199999999987 -3.47666531294407 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00114722853949 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale ${scale} remap change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale 1.00114722853949 remap triclinic box = (-0.256033 -0.252629 -0.252629) to (5.68487 5.68146 5.68146) with tilt (0 0 0) triclinic box = (-0.256033 -0.256033 -0.252629) to (5.68487 5.68487 5.68146) with tilt (0 0 0) triclinic box = (-0.256033 -0.256033 -0.256033) to (5.68487 5.68487 5.68487) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.803024 -23921.114 209.68 Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 26.209999999999 -3.47537802512348 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00114329367864 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale ${scale} remap change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale 1.00114329367864 remap triclinic box = (-0.259429 -0.256033 -0.256033) to (5.68826 5.68487 5.68487) with tilt (0 0 0) triclinic box = (-0.259429 -0.259429 -0.256033) to (5.68826 5.68826 5.68487) with tilt (0 0 0) triclinic box = (-0.259429 -0.259429 -0.259429) to (5.68826 5.68826 5.68826) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.79183 -25890.548 210.4 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 26.2999999999991 -3.47397875178696 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00113938571778 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale ${scale} remap change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale 1.00113938571778 remap triclinic box = (-0.262817 -0.259429 -0.259429) to (5.69165 5.68826 5.68826) with tilt (0 0 0) triclinic box = (-0.262817 -0.262817 -0.259429) to (5.69165 5.69165 5.68826) with tilt (0 0 0) triclinic box = (-0.262817 -0.262817 -0.262817) to (5.69165 5.69165 5.69165) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.779761 -27812.637 211.12 Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.623e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 26.3899999999989 -3.47247018229518 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00113550438201 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale ${scale} remap change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale 1.00113550438201 remap triclinic box = (-0.266198 -0.262817 -0.262817) to (5.69503 5.69165 5.69165) with tilt (0 0 0) triclinic box = (-0.266198 -0.266198 -0.262817) to (5.69503 5.69503 5.69165) with tilt (0 0 0) triclinic box = (-0.266198 -0.266198 -0.266198) to (5.69503 5.69503 5.69503) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.76684 -29688.5 211.84 Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 26.4799999999987 -3.47085494585666 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00113164940016 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale ${scale} remap change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale 1.00113164940016 remap triclinic box = (-0.269571 -0.266198 -0.266198) to (5.69841 5.69503 5.69503) with tilt (0 0 0) triclinic box = (-0.269571 -0.269571 -0.266198) to (5.69841 5.69841 5.69503) with tilt (0 0 0) triclinic box = (-0.269571 -0.269571 -0.269571) to (5.69841 5.69841 5.69841) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.753085 -31519.225 212.56 Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 26.5699999999991 -3.46913560879052 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00112782050471 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale ${scale} remap change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale 1.00112782050471 remap triclinic box = (-0.272937 -0.269571 -0.269571) to (5.70177 5.69841 5.69841) with tilt (0 0 0) triclinic box = (-0.272937 -0.272937 -0.269571) to (5.70177 5.70177 5.69841) with tilt (0 0 0) triclinic box = (-0.272937 -0.272937 -0.272937) to (5.70177 5.70177 5.70177) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.738517 -33305.874 213.28 Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 26.6599999999992 -3.46731467512286 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00112401743178 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale ${scale} remap change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale 1.00112401743178 remap triclinic box = (-0.276294 -0.272937 -0.272937) to (5.70513 5.70177 5.70177) with tilt (0 0 0) triclinic box = (-0.276294 -0.276294 -0.272937) to (5.70513 5.70513 5.70177) with tilt (0 0 0) triclinic box = (-0.276294 -0.276294 -0.276294) to (5.70513 5.70513 5.70513) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.723157 -35049.482 214 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 26.7499999999995 -3.46539459282743 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00112023992101 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale ${scale} remap change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale 1.00112023992101 remap triclinic box = (-0.279645 -0.276294 -0.276294) to (5.70848 5.70513 5.70513) with tilt (0 0 0) triclinic box = (-0.279645 -0.279645 -0.276294) to (5.70848 5.70848 5.70513) with tilt (0 0 0) triclinic box = (-0.279645 -0.279645 -0.279645) to (5.70848 5.70848 5.70848) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.707022 -36751.056 214.72 Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.623e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 26.8399999999993 -3.46337775356197 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00111648771556 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale ${scale} remap change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale 1.00111648771556 remap triclinic box = (-0.282988 -0.279645 -0.279645) to (5.71182 5.70848 5.70848) with tilt (0 0 0) triclinic box = (-0.282988 -0.282988 -0.279645) to (5.71182 5.71182 5.70848) with tilt (0 0 0) triclinic box = (-0.282988 -0.282988 -0.282988) to (5.71182 5.71182 5.71182) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.690132 -38411.578 215.44 Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.503e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 26.9299999999997 -3.46126648748863 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00111276056198 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale ${scale} remap change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale 1.00111276056198 remap triclinic box = (-0.286323 -0.282988 -0.282988) to (5.71516 5.71182 5.71182) with tilt (0 0 0) triclinic box = (-0.286323 -0.286323 -0.282988) to (5.71516 5.71516 5.71182) with tilt (0 0 0) triclinic box = (-0.286323 -0.286323 -0.286323) to (5.71516 5.71516 5.71516) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.672509 -39943.011 216.16 Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.099e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 27.0199999999998 -3.45906362671183 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00110905821022 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale ${scale} remap change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale 1.00110905821022 remap triclinic box = (-0.289651 -0.286323 -0.286323) to (5.71849 5.71516 5.71516) with tilt (0 0 0) triclinic box = (-0.289651 -0.289651 -0.286323) to (5.71849 5.71849 5.71516) with tilt (0 0 0) triclinic box = (-0.289651 -0.289651 -0.289651) to (5.71849 5.71849 5.71849) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.654292 -41126.386 216.88 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 27.1099999999995 -3.45678648558987 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00110538041355 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale ${scale} remap change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale 1.00110538041355 remap triclinic box = (-0.292972 -0.289651 -0.289651) to (5.72181 5.71849 5.71849) with tilt (0 0 0) triclinic box = (-0.292972 -0.292972 -0.289651) to (5.72181 5.72181 5.71849) with tilt (0 0 0) triclinic box = (-0.292972 -0.292972 -0.292972) to (5.72181 5.72181 5.72181) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.635551 -42275.674 217.6 Loop time of 2.44379e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.444e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 27.1999999999992 -3.45444383380284 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00110172692849 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale ${scale} remap change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale 1.00110172692849 remap triclinic box = (-0.296285 -0.292972 -0.292972) to (5.72512 5.72181 5.72181) with tilt (0 0 0) triclinic box = (-0.296285 -0.296285 -0.292972) to (5.72512 5.72512 5.72181) with tilt (0 0 0) triclinic box = (-0.296285 -0.296285 -0.296285) to (5.72512 5.72512 5.72512) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.6163 -43391.703 218.32 Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 27.2899999999996 -3.45203755585789 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00109809751476 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale ${scale} remap change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale 1.00109809751476 remap triclinic box = (-0.299591 -0.296285 -0.296285) to (5.72843 5.72512 5.72512) with tilt (0 0 0) triclinic box = (-0.299591 -0.299591 -0.296285) to (5.72843 5.72843 5.72512) with tilt (0 0 0) triclinic box = (-0.299591 -0.299591 -0.299591) to (5.72843 5.72843 5.72843) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.596556 -44475.29 219.04 Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 27.3799999999999 -3.44956950476963 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00109449193525 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale ${scale} remap change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale 1.00109449193525 remap triclinic box = (-0.30289 -0.299591 -0.299591) to (5.73172 5.72843 5.72843) with tilt (0 0 0) triclinic box = (-0.30289 -0.30289 -0.299591) to (5.73172 5.73172 5.72843) with tilt (0 0 0) triclinic box = (-0.30289 -0.30289 -0.30289) to (5.73172 5.73172 5.73172) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.576332 -45527.224 219.76 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 27.4700000000001 -3.44704147575673 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00109090995595 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale ${scale} remap change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale 1.00109090995595 remap triclinic box = (-0.306181 -0.30289 -0.30289) to (5.73502 5.73172 5.73172) with tilt (0 0 0) triclinic box = (-0.306181 -0.306181 -0.30289) to (5.73502 5.73502 5.73172) with tilt (0 0 0) triclinic box = (-0.306181 -0.306181 -0.306181) to (5.73502 5.73502 5.73502) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.555642 -46548.278 220.48 Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.801e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 27.5599999999998 -3.44445522830846 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00108735134592 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale ${scale} remap change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale 1.00108735134592 remap triclinic box = (-0.309466 -0.306181 -0.306181) to (5.7383 5.73502 5.73502) with tilt (0 0 0) triclinic box = (-0.309466 -0.309466 -0.306181) to (5.7383 5.7383 5.73502) with tilt (0 0 0) triclinic box = (-0.309466 -0.309466 -0.309466) to (5.7383 5.7383 5.7383) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.5345 -47539.199 221.2 Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.801e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 27.6500000000002 -3.44181247282157 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00108381587718 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale ${scale} remap change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale 1.00108381587718 remap triclinic box = (-0.312743 -0.309466 -0.309466) to (5.74158 5.7383 5.7383) with tilt (0 0 0) triclinic box = (-0.312743 -0.312743 -0.309466) to (5.74158 5.74158 5.7383) with tilt (0 0 0) triclinic box = (-0.312743 -0.312743 -0.312743) to (5.74158 5.74158 5.74158) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.512919 -48500.724 221.92 Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 27.74 -3.43911488401867 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00108030332476 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale ${scale} remap change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale 1.00108030332476 remap triclinic box = (-0.316013 -0.312743 -0.312743) to (5.74485 5.74158 5.74158) with tilt (0 0 0) triclinic box = (-0.316013 -0.316013 -0.312743) to (5.74485 5.74485 5.74158) with tilt (0 0 0) triclinic box = (-0.316013 -0.316013 -0.316013) to (5.74485 5.74485 5.74485) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.490913 -49433.563 222.64 Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 27.8300000000003 -3.43636409078537 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00107681346655 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale ${scale} remap change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale 1.00107681346655 remap triclinic box = (-0.319277 -0.316013 -0.316013) to (5.74811 5.74485 5.74485) with tilt (0 0 0) triclinic box = (-0.319277 -0.319277 -0.316013) to (5.74811 5.74811 5.74485) with tilt (0 0 0) triclinic box = (-0.319277 -0.319277 -0.319277) to (5.74811 5.74811 5.74811) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.468493 -50338.412 223.36 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 27.9200000000003 -3.43356168585029 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00107334608333 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale ${scale} remap change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale 1.00107334608333 remap triclinic box = (-0.322533 -0.319277 -0.319277) to (5.75137 5.74811 5.74811) with tilt (0 0 0) triclinic box = (-0.322533 -0.322533 -0.319277) to (5.75137 5.75137 5.74811) with tilt (0 0 0) triclinic box = (-0.322533 -0.322533 -0.322533) to (5.75137 5.75137 5.75137) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.445674 -51215.951 224.08 Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.623e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 28.0100000000003 -3.43070922343347 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00106990095868 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale ${scale} remap change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale 1.00106990095868 remap triclinic box = (-0.325782 -0.322533 -0.322533) to (5.75462 5.75137 5.75137) with tilt (0 0 0) triclinic box = (-0.325782 -0.325782 -0.322533) to (5.75462 5.75462 5.75137) with tilt (0 0 0) triclinic box = (-0.325782 -0.325782 -0.325782) to (5.75462 5.75462 5.75462) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.422466 -52066.839 224.8 Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 28.0999999999999 -3.42780821868948 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00106647787897 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale ${scale} remap change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale 1.00106647787897 remap triclinic box = (-0.329024 -0.325782 -0.325782) to (5.75786 5.75462 5.75462) with tilt (0 0 0) triclinic box = (-0.329024 -0.329024 -0.325782) to (5.75786 5.75786 5.75462) with tilt (0 0 0) triclinic box = (-0.329024 -0.329024 -0.329024) to (5.75786 5.75786 5.75786) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.398881 -52891.72 225.52 Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.623e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 28.1900000000001 -3.42486015058692 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00106307663326 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale ${scale} remap change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale 1.00106307663326 remap triclinic box = (-0.33226 -0.329024 -0.329024) to (5.76109 5.75786 5.75786) with tilt (0 0 0) triclinic box = (-0.33226 -0.33226 -0.329024) to (5.76109 5.76109 5.75786) with tilt (0 0 0) triclinic box = (-0.33226 -0.33226 -0.33226) to (5.76109 5.76109 5.76109) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.374932 -53691.22 226.24 Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 28.28 -3.42186645878777 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00105969701333 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale ${scale} remap change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale 1.00105969701333 remap triclinic box = (-0.335488 -0.33226 -0.33226) to (5.76432 5.76109 5.76109) with tilt (0 0 0) triclinic box = (-0.335488 -0.335488 -0.33226) to (5.76432 5.76432 5.76109) with tilt (0 0 0) triclinic box = (-0.335488 -0.335488 -0.335488) to (5.76432 5.76432 5.76432) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.350628 -54465.954 226.96 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 28.3700000000003 -3.41882855661638 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00105633881357 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale ${scale} remap change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale 1.00105633881357 remap triclinic box = (-0.33871 -0.335488 -0.335488) to (5.76755 5.76432 5.76432) with tilt (0 0 0) triclinic box = (-0.33871 -0.33871 -0.335488) to (5.76755 5.76755 5.76432) with tilt (0 0 0) triclinic box = (-0.33871 -0.33871 -0.33871) to (5.76755 5.76755 5.76755) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.325983 -55216.517 227.68 Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.384e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 28.4600000000007 -3.41574781520045 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00105300183098 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale ${scale} remap change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale 1.00105300183098 remap triclinic box = (-0.341925 -0.33871 -0.33871) to (5.77076 5.76755 5.76755) with tilt (0 0 0) triclinic box = (-0.341925 -0.341925 -0.33871) to (5.77076 5.77076 5.76755) with tilt (0 0 0) triclinic box = (-0.341925 -0.341925 -0.341925) to (5.77076 5.77076 5.77076) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.301005 -55943.492 228.4 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 28.5500000000008 -3.41262557808629 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00104968586512 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale ${scale} remap change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale 1.00104968586512 remap triclinic box = (-0.345133 -0.341925 -0.341925) to (5.77397 5.77076 5.77076) with tilt (0 0 0) triclinic box = (-0.345133 -0.345133 -0.341925) to (5.77397 5.77397 5.77076) with tilt (0 0 0) triclinic box = (-0.345133 -0.345133 -0.345133) to (5.77397 5.77397 5.77397) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.275705 -56647.446 229.12 Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 28.6400000000005 -3.40946315389735 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00104639071808 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale ${scale} remap change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale 1.00104639071808 remap triclinic box = (-0.348335 -0.345133 -0.345133) to (5.77717 5.77397 5.77397) with tilt (0 0 0) triclinic box = (-0.348335 -0.348335 -0.345133) to (5.77717 5.77717 5.77397) with tilt (0 0 0) triclinic box = (-0.348335 -0.348335 -0.348335) to (5.77717 5.77717 5.77717) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.250095 -57328.932 229.84 Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.503e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 28.7300000000009 -3.40626181875797 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00104311619438 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale ${scale} remap change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale 1.00104311619438 remap triclinic box = (-0.351529 -0.348335 -0.348335) to (5.78036 5.77717 5.77717) with tilt (0 0 0) triclinic box = (-0.351529 -0.351529 -0.348335) to (5.78036 5.78036 5.77717) with tilt (0 0 0) triclinic box = (-0.351529 -0.351529 -0.351529) to (5.78036 5.78036 5.78036) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.224183 -57988.488 230.56 Loop time of 3.93391e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.934e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 28.8200000000006 -3.40302282031206 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00103986210104 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale ${scale} remap change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale 1.00103986210104 remap triclinic box = (-0.354718 -0.351529 -0.351529) to (5.78355 5.78036 5.78036) with tilt (0 0 0) triclinic box = (-0.354718 -0.354718 -0.351529) to (5.78355 5.78355 5.78036) with tilt (0 0 0) triclinic box = (-0.354718 -0.354718 -0.354718) to (5.78355 5.78355 5.78355) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.197979 -58626.642 231.28 Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.801e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 28.9100000000005 -3.39974737580295 next i jump SELF loop variable i loop ${ndelta} variable i loop 100 change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap change_box all x scale 1.00103662824744 y scale ${scale} z scale ${scale} remap change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale ${scale} remap change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale 1.00103662824744 remap triclinic box = (-0.357899 -0.354718 -0.354718) to (5.78673 5.78355 5.78355) with tilt (0 0 0) triclinic box = (-0.357899 -0.357899 -0.354718) to (5.78673 5.78673 5.78355) with tilt (0 0 0) triclinic box = (-0.357899 -0.357899 -0.357899) to (5.78673 5.78673 5.78673) with tilt (0 0 0) # calculate energy # no energy minimization needed for zincblende run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Memory usage per processor = 8.43745 Mbytes Step Temp PotEng Press Volume 0 0 -27.171493 -59243.908 232 Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 199 ave 200 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 92 ave 230 max 46 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 368 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 print "${volatom} ${eatom}" append ${evsvolfile} print "${volatom} ${eatom}" append evsvol.dat 29.0000000000008 -3.39643667393344 next i jump SELF loop Total wall time: 0:00:00