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lammps/examples/USER/misc/addtorque/log.9Nov16.addtorque.g++.1
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LAMMPS (9 Nov 2016)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
using 1 OpenMP thread(s) per MPI task
units lj
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
boundary f f f
region ball sphere 0.0 0.0 0.0 5.0
region box block -10 10 -10 10 -10 10
region half block -10 0 -10 10 -10 10
# add molecule ids so we can use chunk/atom
fix 0 all property/atom mol ghost yes
create_box 2 box
Created orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
1 by 1 by 1 MPI processor grid
create_atoms 1 region ball
Created 2123 atoms
pair_style lj/cut 4.0
pair_coeff * * 1.0 1.0
mass * 1.0
set group all mol 1
2123 settings made for mol
# label half the sphere with a different type for better visualization
set region half type 2
1142 settings made for type
# use a dynamic group (may require a patch to fix addtorque with older versions of LAMMPS)
group ball dynamic all region ball
dynamic group ball defined
neigh_modify delay 2 every 1 check yes
minimize 0.0 0.0 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
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 = 4.3
ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 16 16 16
Memory usage per processor = 3.68322 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -6.2285099 0 -6.2285099 -0.38871568
1000 0 -7.3616908 0 -7.3616908 -9.1828951e-16
Loop time of 12.4181 on 1 procs for 1000 steps with 2123 atoms
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-6.22850993032 -7.36169083402 -7.36169083402
Force two-norm initial, final = 197.762 3.3539e-12
Force max component initial, final = 7.88704 1.52475e-13
Final line search alpha, max atom move = 1 1.52475e-13
Iterations, force evaluations = 1000 1994
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 12.282 | 12.282 | 12.282 | 0.0 | 98.91
Neigh | 0.06315 | 0.06315 | 0.06315 | 0.0 | 0.51
Comm | 0.000443 | 0.000443 | 0.000443 | 0.0 | 0.00
Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.07231 | | | 0.58
Nlocal: 2123 ave 2123 max 2123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 270799 ave 270799 max 270799 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 270799
Ave neighs/atom = 127.555
Neighbor list builds = 11
Dangerous builds = 0
reset_timestep 0
velocity all create 1.2 12351235
fix 1 all nve
fix 2 all wall/reflect xlo EDGE xhi EDGE ylo EDGE yhi EDGE zlo EDGE zhi EDGE
compute 1 all chunk/atom molecule
compute 2 ball omega/chunk 1
compute 3 ball inertia/chunk 1
# compute rotational kinetic energy: 1/2 * I * omega**2
variable r_ke_x equal c_2[1][1]*c_2[1][1]*c_3[1][1]*0.5
variable r_ke_y equal c_2[1][2]*c_2[1][2]*c_3[1][2]*0.5
variable r_ke_z equal c_2[1][3]*c_2[1][3]*c_3[1][3]*0.5
# output moments of inertia for x,y,z and angular velocity as well as rotational kinertic energy
thermo_style custom step ke pe c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
thermo 500
# dump 1 all atom 100 dump.lammpstrj
# dump 2 all movie 10 ball.mp4 type mass
# equilibration w/o torque added
run 1000 post no
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 16 16 16
Memory usage per processor = 2.68359 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
0 1.7991521 -7.3616908 51125.265 51125.265 51125.265 0.0034331372 -0.0045852283 0.0091015032 0.30129221 0.53743693 2.117541
500 0.8882476 -6.43927 52585.112 52205.936 52112.109 0.0033058719 -0.0043753253 0.0089502237 0.2873458 0.49970143 2.0872595
1000 0.79407357 -6.337372 53754.145 54093.977 53787.624 0.0033214912 -0.0042125031 0.0090171557 0.29651603 0.47995375 2.1867116
Loop time of 4.26119 on 1 procs for 1000 steps with 2123 atoms
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
# start spinning the ball. rotation around z should increase and Erot_z should grow
fix 4 ball addtorque 0.0 0.0 200.0
run 10000 upto post no
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Memory usage per processor = 2.68359 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
1000 0.79407357 -6.337372 53754.145 54093.977 53787.624 0.0033214912 -0.0042125031 0.0090171557 0.29651603 0.47995375 2.1867116
1500 0.68685306 -6.2226287 55026.889 54809.958 55224.858 0.0026096779 -0.0039390202 0.01797948 0.18737807 0.42521238 8.9260406
2000 0.65370325 -6.1832475 54914.897 55655.542 55405.781 0.0029310978 -0.0040761978 0.025816421 0.23589612 0.46236922 18.463634
2500 0.69337585 -6.2170462 54604.66 54800.001 54488.865 0.0028821313 -0.0045216915 0.035781895 0.22679174 0.56021203 34.882245
3000 0.76778067 -6.2850756 53423.198 53620.349 53692.133 0.004088872 -0.004451787 0.044703139 0.44658786 0.53133496 53.64839
3500 0.79707238 -6.3044974 53055.225 53071.129 52927.537 0.0036751739 -0.0037584362 0.054889715 0.3583059 0.3748372 79.732181
4000 0.80746429 -6.3010044 53519.853 53643.284 54058.105 0.003813517 -0.0041637733 0.062983015 0.38916725 0.46500703 107.22047
4500 0.81206394 -6.2884719 53371.354 53883.202 53854.559 0.00385001 -0.003643712 0.072544638 0.39555051 0.35769386 141.71085
5000 0.81648687 -6.2737414 53776.764 54233.367 53762.425 0.0024484228 -0.0043310965 0.080673643 0.16118978 0.50866551 174.94929
5500 0.81888245 -6.2572796 53908.22 53502.342 54717.506 0.0037110524 -0.00327586 0.088836946 0.37120958 0.28707375 215.91536
6000 0.86533749 -6.2804248 53687.533 53571.135 53536.171 0.0025223465 -0.0047753224 0.099646475 0.17078626 0.61081016 265.79156
6500 0.88029206 -6.2719195 53344.67 53291.068 53298.665 0.003937416 -0.0033910578 0.10778737 0.41350774 0.30640427 309.61504
7000 0.9066019 -6.2714707 53928.646 53524.142 54003.175 0.0028500736 -0.0039730774 0.11855069 0.21902903 0.4224485 379.4875
7500 0.94601421 -6.2819912 53534.525 53547.598 53851.344 0.0028610722 -0.0049440438 0.12716472 0.21910969 0.6544472 435.41142
8000 0.9562253 -6.2626222 53486.577 53033.175 53858.803 0.0025501008 -0.0048075887 0.13526164 0.17391198 0.61287549 492.69254
8500 0.99679401 -6.2691139 53566.766 53721.523 53831.283 0.0034137155 -0.0039265 0.14392854 0.3121189 0.41412316 557.56894
9000 1.0371056 -6.2761647 53415.879 53605.078 53985.02 0.0029321914 -0.0046362889 0.1518846 0.2296281 0.57612526 622.6884
9500 1.0598491 -6.26216 53493.003 53049.859 53699.774 0.0032127038 -0.0050624912 0.16002437 0.27606311 0.67980256 687.56651
10000 1.1014855 -6.2654945 53418.49 53251.964 53867.56 0.0037330249 -0.0056278017 0.17103133 0.37220602 0.84330216 787.85924
Loop time of 43.025 on 1 procs for 9000 steps with 2123 atoms
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
# continue without adding more torque. rotation continues at fixed speed
unfix 4
run 5000
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Memory usage per processor = 2.68359 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
10000 1.1014855 -6.2654945 53418.49 53251.964 53867.56 0.0037330249 -0.0056278017 0.17103133 0.37220602 0.84330216 787.85924
10500 1.07259 -6.2363698 52825.233 52896.327 55753.551 0.0035928335 -0.0050843805 0.16344484 0.34094601 0.68370948 744.70621
11000 1.0644214 -6.2282099 52016.795 51950.497 54922.101 0.0047316668 -0.0050149935 0.16196531 0.58229343 0.65328165 720.37919
11500 1.0887339 -6.2525622 52602.789 52903.594 54461.53 0.0044295697 -0.0046710153 0.16698036 0.51606197 0.57713546 759.26022
12000 1.0707466 -6.234719 52785.654 52997.192 54943.066 0.0057389353 -0.0030340721 0.16553451 0.86925773 0.2439353 752.76594
12500 1.0758302 -6.2397291 52375.734 52783.309 55011.986 0.0047029783 -0.0023526884 0.16493895 0.57922337 0.14608158 748.29657
13000 1.0716957 -6.2354221 52711.183 52788.224 55234.737 0.0034033406 -0.00206283 0.16427569 0.30526962 0.11231401 745.29615
13500 1.083667 -6.2475953 52698.902 52203.324 55102.881 0.0032012254 -0.0021366488 0.16381832 0.27002507 0.11916109 739.38261
14000 1.085106 -6.2490655 52767.613 52353.974 55225.438 0.0025647931 -0.0022235227 0.1636534 0.17355699 0.12942041 739.53587
14500 1.0838261 -6.2477856 52292.343 51995.567 54735.836 0.001794954 -0.0029396951 0.16409339 0.084239299 0.22466783 736.92607
15000 1.0827419 -6.2468971 51917.584 51388.833 54481.681 0.0017979486 -0.0025793756 0.16196568 0.083914884 0.17094953 714.60575
Loop time of 22.7848 on 1 procs for 5000 steps with 2123 atoms
Performance: 94800.138 tau/day, 219.445 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 18.891 | 18.891 | 18.891 | 0.0 | 82.91
Neigh | 3.5735 | 3.5735 | 3.5735 | 0.0 | 15.68
Comm | 0.005778 | 0.005778 | 0.005778 | 0.0 | 0.03
Output | 0.001862 | 0.001862 | 0.001862 | 0.0 | 0.01
Modify | 0.27476 | 0.27476 | 0.27476 | 0.0 | 1.21
Other | | 0.0379 | | | 0.17
Nlocal: 2123 ave 2123 max 2123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 242472 ave 242472 max 242472 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 242472
Ave neighs/atom = 114.212
Neighbor list builds = 560
Dangerous builds = 0
Total wall time: 0:01:22
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