LAMMPS (17 Feb 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # 3d soft repulsive particles units real atom_style atomic lattice fcc 5.0 origin 0.1 0.1 0.1 Lattice spacing in x,y,z = 5 5 5 region box block -5 5 -5 5 -5 5 create_box 2 box Created orthogonal box = (-25 -25 -25) to (25 25 25) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (-25 -25 -25) to (25 25 25) create_atoms CPU = 0.000 seconds set type 1 type/ratio 2 0.5 424662346 Setting atom values ... 2000 settings made for type/ratio mass * 1.0 velocity all create 3.0 87287 pair_style python 9.0 pair_coeff * * py_pot.Harmonic A B neighbor 1.0 bin neigh_modify every 2 delay 4 check yes fix 1 all nve thermo 50 run 250 post no generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair python, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.225 | 3.225 | 3.225 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 423843.22 0 423878.98 249277.9 50 79.665061 422928.03 0 423877.66 248995.64 100 108.5878 422583.81 0 423878.21 250822.76 150 130.90607 422317.45 0 423877.89 251949.08 200 120.05458 422447.24 0 423878.33 252105.09 250 135.76605 422259.47 0 423877.84 252077.41 Loop time of 4.70112 on 4 procs for 250 steps with 4000 atoms write_restart repulsive.restart System init for write_restart ... generated 0 of 1 mixed pair_coeff terms from geometric mixing rule clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart repulsive.restart Reading restart file ... restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 restoring atom style atomic from restart orthogonal box = (-25 -25 -25) to (25 25 25) 1 by 2 by 2 MPI processor grid pair style python stores no restart info 4000 atoms read_restart CPU = 0.001 seconds pair_style python 10.0 pair_coeff * * py_pot.Harmonic A B shell rm -f python.dat pair_write 1 1 1000 rsq 0.1 10.0 python.dat PYTH_A_A Creating table file python.dat with DATE: 2022-03-18 generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair python, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard pair_write 2 2 1000 rsq 0.1 10.0 python.dat PYTH_B_B Appending to table file python.dat with DATE: 2022-03-18 generated 0 of 1 mixed pair_coeff terms from geometric mixing rule pair_write 1 2 1000 rsq 0.1 10.0 python.dat PYTH_A_B Appending to table file python.dat with DATE: 2022-03-18 generated 0 of 1 mixed pair_coeff terms from geometric mixing rule fix 1 all nve thermo 50 run 250 post no generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 3.666 | 3.667 | 3.667 Mbytes Step Temp E_pair E_mol TotEng Press 250 135.76605 422259.47 0 423877.84 252077.41 300 119.63404 422452.21 0 423878.28 251958.74 350 129.35013 422336.12 0 423878 252069.99 400 123.04377 422411.48 0 423878.19 252024.23 450 126.01375 422375.98 0 423878.1 252019.19 500 126.91094 422365.34 0 423878.15 252012.59 Loop time of 6.20423 on 4 procs for 250 steps with 4000 atoms clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart repulsive.restart Reading restart file ... restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 restoring atom style atomic from restart orthogonal box = (-25 -25 -25) to (25 25 25) 1 by 2 by 2 MPI processor grid pair style python stores no restart info 4000 atoms read_restart CPU = 0.001 seconds pair_style harmonic/cut pair_coeff 1 1 0.2 9.0 pair_coeff 2 2 0.4 9.0 shell rm -f harmonic.dat pair_write 1 1 1000 rsq 0.1 10.0 harmonic.dat HARM_1_1 Creating table file harmonic.dat with DATE: 2022-03-18 generated 1 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11 ghost atom cutoff = 11 binsize = 5.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair harmonic/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard pair_write 2 2 1000 rsq 0.1 10.0 harmonic.dat HARM_2_2 Appending to table file harmonic.dat with DATE: 2022-03-18 generated 1 of 1 mixed pair_coeff terms from geometric mixing rule pair_write 1 2 1000 rsq 0.1 10.0 harmonic.dat HARM_1_2 Appending to table file harmonic.dat with DATE: 2022-03-18 generated 1 of 1 mixed pair_coeff terms from geometric mixing rule neighbor 1.0 bin neigh_modify every 2 delay 4 check yes fix 1 all nve thermo 50 run 250 post no generated 1 of 1 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 3.227 | 3.227 | 3.229 Mbytes Step Temp E_pair E_mol TotEng Press 250 135.76605 422259.47 0 423877.84 252077.41 300 119.63404 422452.21 0 423878.28 251958.74 350 129.35013 422336.12 0 423878 252069.99 400 123.04377 422411.48 0 423878.19 252024.23 450 126.01375 422375.98 0 423878.1 252019.19 500 126.91094 422365.34 0 423878.15 252012.59 Loop time of 0.257048 on 4 procs for 250 steps with 4000 atoms clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart repulsive.restart Reading restart file ... restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 restoring atom style atomic from restart orthogonal box = (-25 -25 -25) to (25 25 25) 1 by 2 by 2 MPI processor grid pair style python stores no restart info 4000 atoms read_restart CPU = 0.000 seconds pair_style table spline 1000 pair_coeff 1 1 python.dat PYTH_A_A Reading pair table potential file python.dat with DATE: 2022-03-18 pair_coeff 1 2 python.dat PYTH_A_B Reading pair table potential file python.dat with DATE: 2022-03-18 pair_coeff 2 2 python.dat PYTH_B_B Reading pair table potential file python.dat with DATE: 2022-03-18 neighbor 1.0 bin neigh_modify every 2 delay 4 check yes fix 1 all nve thermo 50 run 250 post no generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11 ghost atom cutoff = 11 binsize = 5.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair table, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.257 | 3.257 | 3.257 Mbytes Step Temp E_pair E_mol TotEng Press 250 135.76605 422259.47 0 423877.84 252077.38 300 119.63401 422452.21 0 423878.28 251958.73 350 129.35009 422336.11 0 423878 252069.98 400 123.04383 422411.48 0 423878.19 252024.21 450 126.01378 422375.98 0 423878.1 252019.16 500 126.91078 422365.34 0 423878.15 252012.57 Loop time of 0.497624 on 4 procs for 250 steps with 4000 atoms # remove temporary files shell rm repulsive.restart harmonic.dat python.dat Total wall time: 0:00:11