LAMMPS (30 Jul 2021)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Lattice spacing in x,y,z = 5.4254524 5.4254524 5.4254524
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.254524 54.254524 54.254524)
1 by 1 by 1 MPI processor grid
Created 8000 atoms
using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.254524 54.254524 54.254524)
create_atoms CPU = 0.002 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Initial system volume: 159701.088187084 Angstroms^3
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
- OpenKIM potential: https://openkim.org/cite/MO_634310164305_000#item-citation
The log file lists these citations in BibTeX format.
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
0 -36895.363 -36895.363 -37177.787 -37177.787 273.15 273.15 159701.09 159701.09 1888.9177 1888.9177
1000 -36586.152 -36586.152 -36881.046 -36881.046 285.21069 285.21069 160021.79 160021.79 -822.06769 -822.06769
Loop time of 24.3353 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.550 ns/day, 6.760 hours/ns, 41.093 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 23.636 | 23.636 | 23.636 | 0.0 | 97.13
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.046916 | 0.046916 | 0.046916 | 0.0 | 0.19
Output | 0.00030914 | 0.00030914 | 0.00030914 | 0.0 | 0.00
Modify | 0.58252 | 0.58252 | 0.58252 | 0.0 | 2.39
Other | | 0.06986 | | | 0.29
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 0, Press = 0
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 1000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 -36586.152 -36586.152 -36881.046 -36881.046 285.21069 285.21069 160021.79 160021.79 -822.06769 -822.06769
2000 -36616.358 -36616.358 -36893.585 -36893.585 268.12387 268.12387 159843.51 159843.51 370.92103 370.92103
Loop time of 23.5231 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.673 ns/day, 6.534 hours/ns, 42.511 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 | 22.859 | 22.859 | 22.859 | 0.0 | 97.18
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.045519 | 0.045519 | 0.045519 | 0.0 | 0.19
Output | 0.00015803 | 0.00015803 | 0.00015803 | 0.0 | 0.00
Modify | 0.55722 | 0.55722 | 0.55722 | 0.0 | 2.37
Other | | 0.06112 | | | 0.26
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 0, Press = 0
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
2000 -36616.358 -36616.358 -36893.585 -36893.585 268.12387 268.12387 159843.51 159843.51 370.92103 370.92103
3000 -36603.672 -36603.672 -36881.37 -36881.37 268.57915 268.57915 159916.27 159916.27 -47.575995 -47.575995
Loop time of 23.5027 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.676 ns/day, 6.529 hours/ns, 42.548 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 | 22.841 | 22.841 | 22.841 | 0.0 | 97.19
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.044902 | 0.044902 | 0.044902 | 0.0 | 0.19
Output | 0.00016219 | 0.00016219 | 0.00016219 | 0.0 | 0.00
Modify | 0.55601 | 0.55601 | 0.55601 | 0.0 | 2.37
Other | | 0.06046 | | | 0.26
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 0, Press = 0
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 3000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
3000 -36560.995 -36560.995 -36859.905 -36859.905 289.0948 289.0948 159877.04 159877.04 251.33732 251.33732
4000 -36565.576 -36565.576 -36873.578 -36873.578 297.88796 297.88796 159894.04 159894.04 224.65705 224.65705
Loop time of 23.7494 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.638 ns/day, 6.597 hours/ns, 42.106 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 | 23.063 | 23.063 | 23.063 | 0.0 | 97.11
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.045784 | 0.045784 | 0.045784 | 0.0 | 0.19
Output | 0.00013064 | 0.00013064 | 0.00013064 | 0.0 | 0.00
Modify | 0.57741 | 0.57741 | 0.57741 | 0.0 | 2.43
Other | | 0.06337 | | | 0.27
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 0, Press = 0
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 4000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
4000 -36565.576 -36565.576 -36873.578 -36873.578 297.88796 297.88796 159894.04 159894.04 224.65705 224.65705
5000 -36563.86 -36563.86 -36869.995 -36869.995 296.08305 296.08305 160032.25 160032.25 -866.65468 -866.65468
Loop time of 23.5489 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.669 ns/day, 6.541 hours/ns, 42.465 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 | 22.868 | 22.868 | 22.868 | 0.0 | 97.11
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.045503 | 0.045503 | 0.045503 | 0.0 | 0.19
Output | 0.00012913 | 0.00012913 | 0.00012913 | 0.0 | 0.00
Modify | 0.57303 | 0.57303 | 0.57303 | 0.0 | 2.43
Other | | 0.06258 | | | 0.27
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 295.901525125353, Press = 170.338065201156
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 5000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
5000 -36563.86 -36563.86 -36869.995 -36869.995 296.08305 296.08305 160032.25 160032.25 -866.65468 -866.65468
6000 -36562.098 -36562.098 -36866.059 -36866.059 293.97965 293.97965 159863.01 159863.01 389.4297 389.4297
Loop time of 24.0012 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.600 ns/day, 6.667 hours/ns, 41.665 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 | 23.295 | 23.295 | 23.295 | 0.0 | 97.06
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.045784 | 0.045784 | 0.045784 | 0.0 | 0.19
Output | 0.00012282 | 0.00012282 | 0.00012282 | 0.0 | 0.00
Modify | 0.59646 | 0.59646 | 0.59646 | 0.0 | 2.49
Other | | 0.06393 | | | 0.27
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 292.817847908886, Press = 1.01613005578237
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 6000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
6000 -36562.098 -36562.098 -36866.059 -36866.059 293.97965 293.97965 159863.01 159863.01 389.4297 389.4297
7000 -36569.78 -36569.78 -36871.156 -36871.156 291.47928 291.47928 159858.14 159858.14 389.16784 389.16784
Loop time of 23.3809 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.695 ns/day, 6.495 hours/ns, 42.770 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 | 22.699 | 22.699 | 22.699 | 0.0 | 97.08
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.044918 | 0.044918 | 0.044918 | 0.0 | 0.19
Output | 0.00022732 | 0.00022732 | 0.00022732 | 0.0 | 0.00
Modify | 0.57644 | 0.57644 | 0.57644 | 0.0 | 2.47
Other | | 0.06056 | | | 0.26
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.218547138231, Press = 13.659938723933
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 7000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
7000 -36569.78 -36569.78 -36871.156 -36871.156 291.47928 291.47928 159858.14 159858.14 389.16784 389.16784
8000 -36561.046 -36561.046 -36865.079 -36865.079 294.05017 294.05017 160109.53 160109.53 -1240.4185 -1240.4185
Loop time of 24.0646 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.590 ns/day, 6.685 hours/ns, 41.555 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 | 23.356 | 23.356 | 23.356 | 0.0 | 97.06
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.046147 | 0.046147 | 0.046147 | 0.0 | 0.19
Output | 0.00014642 | 0.00014642 | 0.00014642 | 0.0 | 0.00
Modify | 0.59591 | 0.59591 | 0.59591 | 0.0 | 2.48
Other | | 0.06616 | | | 0.27
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.17887080409, Press = 5.16064441428229
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 8000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
8000 -36561.046 -36561.046 -36865.079 -36865.079 294.05017 294.05017 160109.53 160109.53 -1240.4185 -1240.4185
9000 -36567.262 -36567.262 -36871.805 -36871.805 294.54344 294.54344 159921.37 159921.37 38.314816 38.314816
Loop time of 22.6553 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.814 ns/day, 6.293 hours/ns, 44.140 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 | 21.997 | 21.997 | 21.997 | 0.0 | 97.09
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.044241 | 0.044241 | 0.044241 | 0.0 | 0.20
Output | 0.00020256 | 0.00020256 | 0.00020256 | 0.0 | 0.00
Modify | 0.55591 | 0.55591 | 0.55591 | 0.0 | 2.45
Other | | 0.05779 | | | 0.26
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.152126996763, Press = -1.91204824931258
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 9000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
9000 -36567.262 -36567.262 -36871.805 -36871.805 294.54344 294.54344 159921.37 159921.37 38.314816 38.314816
10000 -36560.834 -36560.834 -36863.489 -36863.489 292.71631 292.71631 159868.81 159868.81 255.75201 255.75201
Loop time of 22.6244 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.819 ns/day, 6.285 hours/ns, 44.200 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 | 21.968 | 21.968 | 21.968 | 0.0 | 97.10
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.043973 | 0.043973 | 0.043973 | 0.0 | 0.19
Output | 0.00011299 | 0.00011299 | 0.00011299 | 0.0 | 0.00
Modify | 0.55481 | 0.55481 | 0.55481 | 0.0 | 2.45
Other | | 0.05738 | | | 0.25
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.154181290361, Press = 3.30104517184592
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 10000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
10000 -36560.834 -36560.834 -36863.489 -36863.489 292.71631 292.71631 159868.81 159868.81 255.75201 255.75201
11000 -36559.574 -36559.574 -36869.019 -36869.019 299.28329 299.28329 159933.06 159933.06 -29.484581 -29.484581
Loop time of 22.6304 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.818 ns/day, 6.286 hours/ns, 44.188 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 | 21.974 | 21.974 | 21.974 | 0.0 | 97.10
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.044036 | 0.044036 | 0.044036 | 0.0 | 0.19
Output | 0.00011987 | 0.00011987 | 0.00011987 | 0.0 | 0.00
Modify | 0.55483 | 0.55483 | 0.55483 | 0.0 | 2.45
Other | | 0.0573 | | | 0.25
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.138634801707, Press = 2.19312190182665
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 11000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
11000 -36559.574 -36559.574 -36869.019 -36869.019 299.28329 299.28329 159933.06 159933.06 -29.484581 -29.484581
12000 -36569.846 -36569.846 -36872.832 -36872.832 293.03672 293.03672 159925.55 159925.55 -69.216115 -69.216115
Loop time of 22.6084 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.822 ns/day, 6.280 hours/ns, 44.231 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 | 21.952 | 21.952 | 21.952 | 0.0 | 97.10
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.043909 | 0.043909 | 0.043909 | 0.0 | 0.19
Output | 0.00011608 | 0.00011608 | 0.00011608 | 0.0 | 0.00
Modify | 0.55478 | 0.55478 | 0.55478 | 0.0 | 2.45
Other | | 0.05766 | | | 0.26
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.12096079642, Press = 2.46781617252797
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 12000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
12000 -36569.846 -36569.846 -36872.832 -36872.832 293.03672 293.03672 159925.55 159925.55 -69.216115 -69.216115
13000 -36555.726 -36555.726 -36867.27 -36867.27 301.31376 301.31376 160022.37 160022.37 -748.431 -748.431
Loop time of 22.6449 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.815 ns/day, 6.290 hours/ns, 44.160 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 | 21.988 | 21.988 | 21.988 | 0.0 | 97.10
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.044099 | 0.044099 | 0.044099 | 0.0 | 0.19
Output | 9.6988e-05 | 9.6988e-05 | 9.6988e-05 | 0.0 | 0.00
Modify | 0.5546 | 0.5546 | 0.5546 | 0.0 | 2.45
Other | | 0.0578 | | | 0.26
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.168849351573, Press = 0.291615104104992
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 13000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
13000 -36555.726 -36555.726 -36867.27 -36867.27 301.31376 301.31376 160022.37 160022.37 -748.431 -748.431
14000 -36568.907 -36568.907 -36870.792 -36870.792 291.97193 291.97193 159831.63 159831.63 567.11017 567.11017
Loop time of 22.6492 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.815 ns/day, 6.291 hours/ns, 44.152 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 | 21.996 | 21.996 | 21.996 | 0.0 | 97.12
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.042998 | 0.042998 | 0.042998 | 0.0 | 0.19
Output | 0.00010494 | 0.00010494 | 0.00010494 | 0.0 | 0.00
Modify | 0.55205 | 0.55205 | 0.55205 | 0.0 | 2.44
Other | | 0.05815 | | | 0.26
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.242276952728, Press = 0.493219990971399
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 14000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
14000 -36568.907 -36568.907 -36870.792 -36870.792 291.97193 291.97193 159831.63 159831.63 567.11017 567.11017
15000 -36563.086 -36563.086 -36865.935 -36865.935 292.90429 292.90429 159910.39 159910.39 -15.983428 -15.983428
Loop time of 22.6289 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.818 ns/day, 6.286 hours/ns, 44.191 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 | 21.976 | 21.976 | 21.976 | 0.0 | 97.11
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.043128 | 0.043128 | 0.043128 | 0.0 | 0.19
Output | 9.6643e-05 | 9.6643e-05 | 9.6643e-05 | 0.0 | 0.00
Modify | 0.55184 | 0.55184 | 0.55184 | 0.0 | 2.44
Other | | 0.05792 | | | 0.26
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.329716488514, Press = 1.81487865023601
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 15000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
15000 -36563.086 -36563.086 -36865.935 -36865.935 292.90429 292.90429 159910.39 159910.39 -15.983428 -15.983428
16000 -36565.966 -36565.966 -36864.868 -36864.868 289.08727 289.08727 159934.77 159934.77 -115.69766 -115.69766
Loop time of 22.7356 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.800 ns/day, 6.315 hours/ns, 43.984 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 | 22.083 | 22.083 | 22.083 | 0.0 | 97.13
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.042939 | 0.042939 | 0.042939 | 0.0 | 0.19
Output | 9.3874e-05 | 9.3874e-05 | 9.3874e-05 | 0.0 | 0.00
Modify | 0.55188 | 0.55188 | 0.55188 | 0.0 | 2.43
Other | | 0.05793 | | | 0.25
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.378959140354, Press = 1.57357993039623
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 16000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
16000 -36565.966 -36565.966 -36864.868 -36864.868 289.08727 289.08727 159934.77 159934.77 -115.69766 -115.69766
17000 -36565.035 -36565.035 -36868.336 -36868.336 293.34131 293.34131 159962.41 159962.41 -230.14209 -230.14209
Loop time of 22.6366 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.817 ns/day, 6.288 hours/ns, 44.176 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 | 21.983 | 21.983 | 21.983 | 0.0 | 97.11
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.043105 | 0.043105 | 0.043105 | 0.0 | 0.19
Output | 0.00010321 | 0.00010321 | 0.00010321 | 0.0 | 0.00
Modify | 0.55216 | 0.55216 | 0.55216 | 0.0 | 2.44
Other | | 0.05806 | | | 0.26
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.405540424401, Press = 0.430215936963244
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 17000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
17000 -36565.035 -36565.035 -36868.336 -36868.336 293.34131 293.34131 159962.41 159962.41 -230.14209 -230.14209
18000 -36568.698 -36568.698 -36873.842 -36873.842 295.12339 295.12339 159828.95 159828.95 658.87303 658.87303
Loop time of 22.6368 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.817 ns/day, 6.288 hours/ns, 44.176 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 | 21.984 | 21.984 | 21.984 | 0.0 | 97.12
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.043079 | 0.043079 | 0.043079 | 0.0 | 0.19
Output | 7.3837e-05 | 7.3837e-05 | 7.3837e-05 | 0.0 | 0.00
Modify | 0.5519 | 0.5519 | 0.5519 | 0.0 | 2.44
Other | | 0.05775 | | | 0.26
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.370417508001, Press = 0.360995109369484
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 18000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
18000 -36568.698 -36568.698 -36873.842 -36873.842 295.12339 295.12339 159828.95 159828.95 658.87303 658.87303
19000 -36564.502 -36564.502 -36870.222 -36870.222 295.68107 295.68107 159845.27 159845.27 492.56315 492.56315
Loop time of 22.7301 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.801 ns/day, 6.314 hours/ns, 43.994 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 | 22.077 | 22.077 | 22.077 | 0.0 | 97.13
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.043034 | 0.043034 | 0.043034 | 0.0 | 0.19
Output | 8.0967e-05 | 8.0967e-05 | 8.0967e-05 | 0.0 | 0.00
Modify | 0.55181 | 0.55181 | 0.55181 | 0.0 | 2.43
Other | | 0.05829 | | | 0.26
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.292523533558, Press = 2.42367358855946
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 19000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
19000 -36564.502 -36564.502 -36870.222 -36870.222 295.68107 295.68107 159845.27 159845.27 492.56315 492.56315
20000 -36570.058 -36570.058 -36870.526 -36870.526 290.6012 290.6012 160047.41 160047.41 -873.30479 -873.30479
Loop time of 22.6269 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.818 ns/day, 6.285 hours/ns, 44.195 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 | 21.973 | 21.973 | 21.973 | 0.0 | 97.11
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.043155 | 0.043155 | 0.043155 | 0.0 | 0.19
Output | 0.00010286 | 0.00010286 | 0.00010286 | 0.0 | 0.00
Modify | 0.55189 | 0.55189 | 0.55189 | 0.0 | 2.44
Other | | 0.05833 | | | 0.26
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 293.217263322928, Press = 1.05560149692601
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.941586
ghost atom cutoff = 4.941586
binsize = 2.470793, bins = 22 22 22
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 4.941586
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 20000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
20000 -36570.058 -36570.058 -36870.526 -36870.526 290.6012 290.6012 160047.41 160047.41 -873.30479 -873.30479
21000 -36564.12 -36564.12 -36868.589 -36868.589 294.47154 294.47154 159924.03 159924.03 -3.2009803 -3.2009803
Loop time of 22.6144 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.821 ns/day, 6.282 hours/ns, 44.220 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 | 21.962 | 21.962 | 21.962 | 0.0 | 97.11
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.04296 | 0.04296 | 0.04296 | 0.0 | 0.19
Output | 7.9349e-05 | 7.9349e-05 | 7.9349e-05 | 0.0 | 0.00
Modify | 0.55139 | 0.55139 | 0.55139 | 0.0 | 2.44
Other | | 0.05818 | | | 0.26
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4995.00 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224000.0 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
159918.620853309
LAMMPS calculation completed