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 = 4.0446508 4.0446508 4.0446508
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508)
1 by 1 by 1 MPI processor grid
Created 4000 atoms
using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508)
create_atoms CPU = 0.004 seconds
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
Initial system volume: 66167.2499448559 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_876687166519_001#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 = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
0 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66167.25 66167.25 2112.3779 2112.3779
1000 -13164.997 -13164.997 -13304.857 -13304.857 270.56911 270.56911 67229.514 67229.514 -248.91816 -248.91816
Loop time of 356.707 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.242 ns/day, 99.085 hours/ns, 2.803 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 | 355.76 | 355.76 | 355.76 | 0.0 | 99.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.15256 | 0.15256 | 0.15256 | 0.0 | 0.04
Output | 0.00027746 | 0.00027746 | 0.00027746 | 0.0 | 0.00
Modify | 0.69843 | 0.69843 | 0.69843 | 0.0 | 0.20
Other | | 0.09945 | | | 0.03
Nlocal: 4000.00 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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 = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 -13164.997 -13164.997 -13304.857 -13304.857 270.56911 270.56911 67229.514 67229.514 -248.91816 -248.91816
2000 -13178.939 -13178.939 -13304.547 -13304.547 242.99681 242.99681 67203.068 67203.068 -179.80604 -179.80604
Loop time of 369.247 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.234 ns/day, 102.569 hours/ns, 2.708 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 368.26 | 368.26 | 368.26 | 0.0 | 99.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.15682 | 0.15682 | 0.15682 | 0.0 | 0.04
Output | 0.00022798 | 0.00022798 | 0.00022798 | 0.0 | 0.00
Modify | 0.72851 | 0.72851 | 0.72851 | 0.0 | 0.20
Other | | 0.102 | | | 0.03
Nlocal: 4000.00 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5841.00 ave 5841 max 5841 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: 285144.0 ave 285144 max 285144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 285144
Ave neighs/atom = 71.286000
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 = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
2000 -13178.939 -13178.939 -13304.547 -13304.547 242.99681 242.99681 67203.068 67203.068 -179.80604 -179.80604
3000 -13170.641 -13170.641 -13301.161 -13301.161 252.50053 252.50053 67202.924 67202.924 22.307295 22.307295
Loop time of 386.522 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.224 ns/day, 107.367 hours/ns, 2.587 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 | 385.46 | 385.46 | 385.46 | 0.0 | 99.72
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.04
Output | 0.00026391 | 0.00026391 | 0.00026391 | 0.0 | 0.00
Modify | 0.79318 | 0.79318 | 0.79318 | 0.0 | 0.21
Other | | 0.1078 | | | 0.03
Nlocal: 4000.00 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5841.00 ave 5841 max 5841 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: 285140.0 ave 285140 max 285140 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 285140
Ave neighs/atom = 71.285000
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 = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
3000 -13170.641 -13170.641 -13301.161 -13301.161 252.50053 252.50053 67202.924 67202.924 22.307295 22.307295
4000 -13175.942 -13175.942 -13307.203 -13307.203 253.93378 253.93378 67165.91 67165.91 121.7167 121.7167
Loop time of 362.686 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.238 ns/day, 100.746 hours/ns, 2.757 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 | 361.71 | 361.71 | 361.71 | 0.0 | 99.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.15414 | 0.15414 | 0.15414 | 0.0 | 0.04
Output | 0.00021895 | 0.00021895 | 0.00021895 | 0.0 | 0.00
Modify | 0.72144 | 0.72144 | 0.72144 | 0.0 | 0.20
Other | | 0.1017 | | | 0.03
Nlocal: 4000.00 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5841.00 ave 5841 max 5841 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: 284526.0 ave 284526 max 284526 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 284526
Ave neighs/atom = 71.131500
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 = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
4000 -13175.942 -13175.942 -13307.203 -13307.203 253.93378 253.93378 67165.91 67165.91 121.7167 121.7167
5000 -13174.451 -13174.451 -13304.893 -13304.893 252.34761 252.34761 67167.609 67167.609 237.72157 237.72157
Loop time of 339.188 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.255 ns/day, 94.219 hours/ns, 2.948 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 338.31 | 338.31 | 338.31 | 0.0 | 99.74
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.14421 | 0.14421 | 0.14421 | 0.0 | 0.04
Output | 0.00018062 | 0.00018062 | 0.00018062 | 0.0 | 0.00
Modify | 0.64101 | 0.64101 | 0.64101 | 0.0 | 0.19
Other | | 0.09695 | | | 0.03
Nlocal: 4000.00 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5841.00 ave 5841 max 5841 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: 285512.0 ave 285512 max 285512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 285512
Ave neighs/atom = 71.378000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 254.814740152505, Press = 250.018352147907
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
5000 -13174.451 -13174.451 -13304.893 -13304.893 252.34761 252.34761 67167.609 67167.609 237.72157 237.72157
6000 -13171.924 -13171.924 -13304.405 -13304.405 256.29347 256.29347 67295.16 67295.16 -1154.9246 -1154.9246
Loop time of 349.662 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.247 ns/day, 97.128 hours/ns, 2.860 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 348.72 | 348.72 | 348.72 | 0.0 | 99.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.04
Output | 0.00021612 | 0.00021612 | 0.00021612 | 0.0 | 0.00
Modify | 0.69433 | 0.69433 | 0.69433 | 0.0 | 0.20
Other | | 0.09829 | | | 0.03
Nlocal: 4000.00 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5841.00 ave 5841 max 5841 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: 285484.0 ave 285484 max 285484 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 285484
Ave neighs/atom = 71.371000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 252.748285321435, Press = 22.5998837283868
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
6000 -13171.924 -13171.924 -13304.405 -13304.405 256.29347 256.29347 67295.16 67295.16 -1154.9246 -1154.9246
7000 -13175.966 -13175.966 -13304.793 -13304.793 249.22458 249.22458 67227.009 67227.009 -510.23549 -510.23549
Loop time of 339.025 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.255 ns/day, 94.174 hours/ns, 2.950 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 | 338.12 | 338.12 | 338.12 | 0.0 | 99.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.14632 | 0.14632 | 0.14632 | 0.0 | 0.04
Output | 0.00017771 | 0.00017771 | 0.00017771 | 0.0 | 0.00
Modify | 0.66086 | 0.66086 | 0.66086 | 0.0 | 0.19
Other | | 0.09591 | | | 0.03
Nlocal: 4000.00 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5841.00 ave 5841 max 5841 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: 284628.0 ave 284628 max 284628 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 284628
Ave neighs/atom = 71.157000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 253.079265261287, Press = -12.8382501765382
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
7000 -13175.966 -13175.966 -13304.793 -13304.793 249.22458 249.22458 67227.009 67227.009 -510.23549 -510.23549
8000 -13171.546 -13171.546 -13302.182 -13302.182 252.72309 252.72309 67124.356 67124.356 907.94088 907.94088
Loop time of 338.641 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.255 ns/day, 94.067 hours/ns, 2.953 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 | 337.74 | 337.74 | 337.74 | 0.0 | 99.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.14546 | 0.14546 | 0.14546 | 0.0 | 0.04
Output | 0.00018168 | 0.00018168 | 0.00018168 | 0.0 | 0.00
Modify | 0.66309 | 0.66309 | 0.66309 | 0.0 | 0.20
Other | | 0.09547 | | | 0.03
Nlocal: 4000.00 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5841.00 ave 5841 max 5841 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: 284800.0 ave 284800 max 284800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 284800
Ave neighs/atom = 71.200000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 253.0886214912, Press = 1.367186572789
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
8000 -13171.546 -13171.546 -13302.182 -13302.182 252.72309 252.72309 67124.356 67124.356 907.94088 907.94088
9000 -13172.866 -13172.866 -13304.672 -13304.672 254.98787 254.98787 67182.287 67182.287 134.44253 134.44253
Loop time of 339.066 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.255 ns/day, 94.185 hours/ns, 2.949 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 | 338.16 | 338.16 | 338.16 | 0.0 | 99.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.14594 | 0.14594 | 0.14594 | 0.0 | 0.04
Output | 0.00017718 | 0.00017718 | 0.00017718 | 0.0 | 0.00
Modify | 0.66118 | 0.66118 | 0.66118 | 0.0 | 0.19
Other | | 0.09628 | | | 0.03
Nlocal: 4000.00 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5841.00 ave 5841 max 5841 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: 285648.0 ave 285648 max 285648 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 285648
Ave neighs/atom = 71.412000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 253.193565385176, Press = 6.96926492105649
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
9000 -13172.866 -13172.866 -13304.672 -13304.672 254.98787 254.98787 67182.287 67182.287 134.44253 134.44253
10000 -13173.709 -13173.709 -13303.663 -13303.663 251.40409 251.40409 67210.607 67210.607 -206.25865 -206.25865
Loop time of 353.595 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.244 ns/day, 98.221 hours/ns, 2.828 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 | 352.64 | 352.64 | 352.64 | 0.0 | 99.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.04
Output | 0.00017734 | 0.00017734 | 0.00017734 | 0.0 | 0.00
Modify | 0.70628 | 0.70628 | 0.70628 | 0.0 | 0.20
Other | | 0.09886 | | | 0.03
Nlocal: 4000.00 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5841.00 ave 5841 max 5841 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: 285474.0 ave 285474 max 285474 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 285474
Ave neighs/atom = 71.368500
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 253.220975481583, Press = 2.82572971551151
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 13 13 13
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
10000 -13173.709 -13173.709 -13303.663 -13303.663 251.40409 251.40409 67210.607 67210.607 -206.25865 -206.25865
11000 -13176.133 -13176.133 -13306.087 -13306.087 251.40475 251.40475 67184.031 67184.031 -24.00113 -24.00113
Loop time of 384.98 on 1 procs for 1000 steps with 4000 atoms
Performance: 0.224 ns/day, 106.939 hours/ns, 2.598 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 383.9 | 383.9 | 383.9 | 0.0 | 99.72
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.04
Output | 0.00018178 | 0.00018178 | 0.00018178 | 0.0 | 0.00
Modify | 0.81011 | 0.81011 | 0.81011 | 0.0 | 0.21
Other | | 0.1069 | | | 0.03
Nlocal: 4000.00 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5841.00 ave 5841 max 5841 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: 284928.0 ave 284928 max 284928 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 284928
Ave neighs/atom = 71.232000
Neighbor list builds = 0
Dangerous builds = 0
67190.5996389037
LAMMPS calculation completed