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_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
# For Simulator : LAMMPS 22 Sep 2017
# Running on : LAMMPS 2 Aug 2023
#
Lattice spacing in x,y,z = 5.4877574 5.4877574 5.4877574
Created orthogonal box = (0 0 0) to (54.877574 54.877574 54.877574)
1 by 1 by 1 MPI processor grid
Created 2000 atoms
using lattice units in orthogonal box = (0 0 0) to (54.877574 54.877574 54.877574)
create_atoms CPU = 0.000 seconds
Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXZ2lJoK/ffield_KIM.eim with DATE: 2010-08-31
Initial system volume: 165266.452534163 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_259779394709_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 = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.0742
ghost atom cutoff = 10.0742
binsize = 5.0371, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eim, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/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) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
0 -1625.9167 -1625.9167 -1691.3284 -1691.3284 253.15 253.15 165266.45 165266.45 422.75693 422.75693
1000 -1554.6927 -1554.6927 -1621.663 -1621.663 259.18198 259.18198 168604.66 168604.66 -28.306299 -28.306299
Loop time of 3.89405 on 1 procs for 1000 steps with 2000 atoms
Performance: 22.188 ns/day, 1.082 hours/ns, 256.802 timesteps/s, 513.604 katom-step/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.7419 | 3.7419 | 3.7419 | 0.0 | 96.09
Neigh | 0.014958 | 0.014958 | 0.014958 | 0.0 | 0.38
Comm | 0.014212 | 0.014212 | 0.014212 | 0.0 | 0.36
Output | 0.00026944 | 0.00026944 | 0.00026944 | 0.0 | 0.01
Modify | 0.097219 | 0.097219 | 0.097219 | 0.0 | 2.50
Other | | 0.02551 | | | 0.66
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 57894 ave 57894 max 57894 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 57894
Ave neighs/atom = 28.947
Neighbor list builds = 6
Dangerous builds = 0
flag: Temp = 253.332309842257, Press = 8.02346243654426
Setting up Verlet run ...
Unit style : metal
Current step : 1000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 -1554.6927 -1554.6927 -1621.663 -1621.663 259.18198 259.18198 168604.66 168604.66 -28.306299 -28.306299
2000 -1556.5644 -1556.5644 -1621.3943 -1621.3943 250.89814 250.89814 168586.88 168586.88 -45.792091 -45.792091
Loop time of 3.45012 on 1 procs for 1000 steps with 2000 atoms
Performance: 25.043 ns/day, 0.958 hours/ns, 289.845 timesteps/s, 579.691 katom-step/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.3175 | 3.3175 | 3.3175 | 0.0 | 96.16
Neigh | 0.013249 | 0.013249 | 0.013249 | 0.0 | 0.38
Comm | 0.018287 | 0.018287 | 0.018287 | 0.0 | 0.53
Output | 5.3691e-05 | 5.3691e-05 | 5.3691e-05 | 0.0 | 0.00
Modify | 0.08791 | 0.08791 | 0.08791 | 0.0 | 2.55
Other | | 0.01311 | | | 0.38
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 57907 ave 57907 max 57907 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 57907
Ave neighs/atom = 28.9535
Neighbor list builds = 5
Dangerous builds = 0
168511.284604262
LAMMPS calculation completed