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lammps/examples/USER/phonon/3-3D-FCC-Cu-EAM/log.lammps.example
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log.lammps.example
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LAMMPS (21 Feb 2013)
# 3D copper block simulation
boundary p p p
units metal
atom_style atomic
# geometry
read_data data.pos
triclinic box = (0 0 0) to (20.4495 17.7098 16.697) with tilt (10.2248 10.2248 5.90327)
2 by 1 by 1 MPI processor grid
512 atoms
# EAM potential
pair_style eam/opt
pair_coeff * * cuu3.eam
neighbor 0.5 nsq
neigh_modify every 1 delay 0 check yes
#Langevin random seed
variable r equal 57085
variable t equal 300
variable d equal 1
# initialize
velocity all create $t 28459 rot yes dist gaussian mom yes
velocity all create 300 28459 rot yes dist gaussian mom yes
reset_timestep 0
# fixes
fix 1 all npt temp $t $t $d iso 1. 1. 1. pchain 8 drag 1.0
fix 1 all npt temp 300 $t $d iso 1. 1. 1. pchain 8 drag 1.0
fix 1 all npt temp 300 300 $d iso 1. 1. 1. pchain 8 drag 1.0
fix 1 all npt temp 300 300 1 iso 1. 1. 1. pchain 8 drag 1.0
fix 2 all phonon 10 50000 500000 map.in CuPhonon
#
timestep 2e-3
# output
# 1 2 3 4 5 6 7 8 9 10 11 12
thermo_style custom step temp pe ke press vol lx ly lz xy xz yz
thermo 100
restart 2000000 restart.one restart.two
# execution
run 6500000
Memory usage per processor = 1.99284 Mbytes
Step Temp PotEng KinEng Press Volume Lx Ly Lz Xy Xz Yz
0 300 -1812.48 19.81558 3500.1579 6046.9291 20.449528 17.709811 16.69697 10.224764 10.224764 5.9032703
100 153.63803 -1802.7325 10.148089 9969.8877 6046.1053 20.448599 17.709007 16.696212 10.2243 10.2243 5.9030022
200 147.66123 -1802.0353 9.7533097 6181.6515 6065.3651 20.470289 17.727791 16.713921 10.235145 10.235145 5.9092635
300 159.44388 -1802.4447 10.531577 1302.3641 6085.5588 20.492982 17.747443 16.73245 10.246491 10.246491 5.9158143
400 153.00479 -1801.6578 10.106262 -1272.5545 6099.3441 20.508444 17.760833 16.745074 10.254222 10.254222 5.9202778
500 161.86187 -1801.842 10.69129 -3430.236 6109.3399 20.519641 17.770531 16.754217 10.259821 10.259821 5.9235102
600 153.59685 -1800.8779 10.145369 -2860.2245 6109.8157 20.520174 17.770992 16.754652 10.260087 10.260087 5.923664
700 160.07641 -1800.8861 10.573356 -2239.7816 6107.275 20.517329 17.768528 16.752329 10.258665 10.258665 5.9228427
800 165.73442 -1800.8403 10.947079 -904.95606 6101.8375 20.511238 17.763253 16.747356 10.255619 10.255619 5.9210845
900 183.19989 -1801.5728 12.100707 -392.42323 6098.2511 20.507219 17.759773 16.744074 10.253609 10.253609 5.9199242
1000 162.15993 -1799.7547 10.710977 2745.7457 6089.0632 20.496915 17.750849 16.735661 10.248457 10.248457 5.9169496
...
6497500 307.52985 -1792.5473 20.312941 619.31021 6131.6172 20.544552 17.792104 16.774557 10.272276 10.272276 5.9307013
6497600 306.86159 -1792.5052 20.268801 -216.3856 6136.1966 20.549665 17.796532 16.778732 10.274833 10.274833 5.9321774
6497700 307.39996 -1792.5441 20.304362 -1228.3787 6140.5334 20.554505 17.800724 16.782683 10.277253 10.277253 5.9335746
6497800 293.9944 -1791.6597 19.418898 -450.0792 6139.4195 20.553263 17.799648 16.781669 10.276631 10.276631 5.9332158
6497900 313.02542 -1792.9199 20.675934 -1116.6261 6138.9447 20.552733 17.799189 16.781236 10.276366 10.276366 5.9330629
6498000 308.12517 -1792.5984 20.352264 19.870716 6135.0609 20.548397 17.795434 16.777696 10.274199 10.274199 5.9318114
6498100 297.5883 -1791.9056 19.656283 1183.6464 6131.2578 20.544151 17.791756 16.774229 10.272075 10.272075 5.9305855
6498200 318.62339 -1793.3014 21.045691 -558.41649 6134.9852 20.548313 17.795361 16.777627 10.274157 10.274157 5.931787
6498300 309.31473 -1792.6866 20.430836 -77.461979 6134.513 20.547786 17.794904 16.777197 10.273893 10.273893 5.9316348
6498400 302.20014 -1792.222 19.960903 723.61365 6132.0109 20.544992 17.792485 16.774916 10.272496 10.272496 5.9308283
6498500 300.44204 -1792.1064 19.844778 508.60679 6134.3039 20.547552 17.794702 16.777006 10.273776 10.273776 5.9315674
6498600 301.02636 -1792.1458 19.883374 -163.11994 6137.2413 20.550832 17.797542 16.779684 10.275416 10.275416 5.9325141
6498700 305.52569 -1792.4421 20.180563 -247.52326 6136.8028 20.550342 17.797118 16.779284 10.275171 10.275171 5.9323727
6498800 305.44716 -1792.4378 20.175375 -686.44372 6138.5481 20.55229 17.798805 16.780875 10.276145 10.276145 5.9329351
6498900 306.47904 -1792.5062 20.243533 -1558.472 6142.2496 20.55642 17.802382 16.784247 10.27821 10.27821 5.9341274
6499000 296.19916 -1791.8274 19.564527 -1327.6975 6142.7934 20.557027 17.802907 16.784742 10.278513 10.278513 5.9343025
6499100 297.83841 -1791.9367 19.672803 -1318.6973 6142.4329 20.556625 17.802559 16.784414 10.278312 10.278312 5.9341864
6499200 310.32619 -1792.7601 20.497645 -1248.6938 6140.2575 20.554198 17.800457 16.782432 10.277099 10.277099 5.9334858
6499300 303.00762 -1792.2744 20.014239 -455.90856 6138.2025 20.551904 17.798471 16.78056 10.275952 10.275952 5.9328238
6499400 298.93151 -1792.0026 19.745004 413.35674 6134.767 20.548069 17.79515 16.777428 10.274035 10.274035 5.9317167
6499500 297.91339 -1791.934 19.677755 1161.119 6131.5489 20.544476 17.792038 16.774494 10.272238 10.272238 5.9306793
6499600 302.8607 -1792.2598 20.004535 1575.6419 6128.6345 20.54122 17.789219 16.771836 10.27061 10.27061 5.9297395
6499700 293.31991 -1791.6317 19.374348 2344.8729 6126.6124 20.538961 17.787262 16.769991 10.26948 10.26948 5.9290873
6499800 307.59734 -1792.5808 20.317399 897.33724 6130.1931 20.542961 17.790726 16.773258 10.271481 10.271481 5.9302422
6499900 302.22243 -1792.2306 19.962376 633.39905 6133.3022 20.546434 17.793734 16.776093 10.273217 10.273217 5.9312446
6500000 311.80592 -1792.8634 20.595384 -794.36355 6137.8655 20.551528 17.798146 16.780252 10.275764 10.275764 5.9327152
Loop time of 3793.94 on 2 procs for 6500000 steps with 512 atoms
Pair time (%) = 2249.87 (59.3018)
Neigh time (%) = 1155.6 (30.4591)
Comm time (%) = 152.897 (4.03002)
Outpt time (%) = 3.23674 (0.0853134)
Other time (%) = 232.331 (6.12375)
Nlocal: 256 ave 259 max 253 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 1265 ave 1268 max 1262 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 6923 ave 7073 max 6773 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 13846
Ave neighs/atom = 27.043
Neighbor list builds = 388421
Dangerous builds = 0
write_restart Restart.final
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