LAMMPS (2 Aug 2023 - Update 1)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Using KIM Simulator Model : Sim_LAMMPS_SNAP_ChenDengTran_2017_Mo__SM_003882782678_000
# For Simulator : LAMMPS 12 Dec 2018
# Running on : LAMMPS 2 Aug 2023
#
Lattice spacing in x,y,z = 3.1599882 3.1599882 3.1599882
Created orthogonal box = (0 0 0) to (31.599882 31.599882 31.599882)
1 by 1 by 1 MPI processor grid
Created 2000 atoms
using lattice units in orthogonal box = (0 0 0) to (31.599882 31.599882 31.599882)
create_atoms CPU = 0.000 seconds
Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXvclZXv/Mo_Chen_PRM2017.snapcoeff with DATE: 2017-09-18
SNAP Element = Mo, Radius 0.5, Weight 1
Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXvclZXv/Mo_Chen_PRM2017.snapparam with DATE: 2017-09-18
SNAP keyword rcutfac 4.615858
SNAP keyword twojmax 6
Initial system volume: 31554.1427988195 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 Project: doi:10.1007/s11837-011-0102-6
- OpenKIM potential: https://openkim.org/cite/SM_003882782678_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 = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.615858
ghost atom cutoff = 6.615858
binsize = 3.307929, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair snap, perpetual
attributes: full, newton on
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) = 4.754 | 4.754 | 4.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
0 -44741.371 -44741.371 -44811.95 -44811.95 273.15 273.15 31554.143 31554.143 2389.1234 2389.1234
1000 -44675.191 -44675.191 -44745.737 -44745.737 273.01984 273.01984 31754.432 31754.432 -1584.351 -1584.351
Loop time of 167.425 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.516 ns/day, 46.507 hours/ns, 5.973 timesteps/s, 11.946 katom-step/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 | 167.34 | 167.34 | 167.34 | 0.0 | 99.95
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.016216 | 0.016216 | 0.016216 | 0.0 | 0.01
Output | 7.0953e-05 | 7.0953e-05 | 7.0953e-05 | 0.0 | 0.00
Modify | 0.063532 | 0.063532 | 0.063532 | 0.0 | 0.04
Other | | 0.008084 | | | 0.00
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 274.656530599969, Press = 47.1113773340949
Setting up Verlet run ...
Unit style : metal
Current step : 1000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.754 | 4.754 | 4.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 -44675.191 -44675.191 -44745.737 -44745.737 273.01984 273.01984 31754.432 31754.432 -1584.351 -1584.351
2000 -44666.519 -44666.519 -44738.433 -44738.433 278.31386 278.31386 31759.921 31759.921 -515.76882 -515.76882
Loop time of 165.082 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.523 ns/day, 45.856 hours/ns, 6.058 timesteps/s, 12.115 katom-step/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 | 165 | 165 | 165 | 0.0 | 99.95
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.014306 | 0.014306 | 0.014306 | 0.0 | 0.01
Output | 5.1987e-05 | 5.1987e-05 | 5.1987e-05 | 0.0 | 0.00
Modify | 0.061399 | 0.061399 | 0.061399 | 0.0 | 0.04
Other | | 0.005496 | | | 0.00
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 127998
Ave neighs/atom = 63.999
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 273.360146099648, Press = 8.30424009803461
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.754 | 4.754 | 4.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
2000 -44666.519 -44666.519 -44738.433 -44738.433 278.31386 278.31386 31759.921 31759.921 -515.76882 -515.76882
3000 -44671.046 -44671.046 -44740.385 -44740.385 268.34697 268.34697 31724.855 31724.855 1988.183 1988.183
Loop time of 164.366 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.526 ns/day, 45.657 hours/ns, 6.084 timesteps/s, 12.168 katom-step/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 | 164.29 | 164.29 | 164.29 | 0.0 | 99.95
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.014228 | 0.014228 | 0.014228 | 0.0 | 0.01
Output | 5.376e-05 | 5.376e-05 | 5.376e-05 | 0.0 | 0.00
Modify | 0.060917 | 0.060917 | 0.060917 | 0.0 | 0.04
Other | | 0.005414 | | | 0.00
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 272.959580476348, Press = 7.06543517949634
Setting up Verlet run ...
Unit style : metal
Current step : 3000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.754 | 4.754 | 4.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
3000 -44671.046 -44671.046 -44740.385 -44740.385 268.34697 268.34697 31724.855 31724.855 1988.183 1988.183
4000 -44670.613 -44670.613 -44740.322 -44740.322 269.78038 269.78038 31770.78 31770.78 -1791.4497 -1791.4497
Loop time of 163.578 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.528 ns/day, 45.438 hours/ns, 6.113 timesteps/s, 12.227 katom-step/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 | 163.5 | 163.5 | 163.5 | 0.0 | 99.95
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.013956 | 0.013956 | 0.013956 | 0.0 | 0.01
Output | 7.1063e-05 | 7.1063e-05 | 7.1063e-05 | 0.0 | 0.00
Modify | 0.060243 | 0.060243 | 0.060243 | 0.0 | 0.04
Other | | 0.005276 | | | 0.00
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
31748.2569501666
LAMMPS calculation completed