LAMMPS (5 Sep 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task variable T equal 0.8 variable p_solid equal 0.05 read_data data.mop orthogonal box = (0 0 -2) to (9.52441 9.52441 16) 1 by 2 by 2 MPI processor grid reading atoms ... 1224 atoms reading velocities ... 1224 velocities pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 pair_coeff 1 2 0.5 1.0 pair_coeff 2 2 0.0 0.0 neigh_modify delay 0 group liquid type 1 792 atoms in group liquid group solid type 2 432 atoms in group solid region bottom block INF INF INF INF INF 7.0 group bottom region bottom 630 atoms in group bottom group solid_bottom intersect solid bottom 216 atoms in group solid_bottom group solid_up subtract solid solid_bottom 216 atoms in group solid_up variable faSolid equal ${p_solid}*lx*ly/count(solid_up) variable faSolid equal 0.05*lx*ly/count(solid_up) fix piston_up solid_up aveforce NULL NULL -${faSolid} fix piston_up solid_up aveforce NULL NULL -0.0209986841649146 fix freeze_up solid_up setforce 0.0 0.0 NULL fix freeze_bottom solid_bottom setforce 0.0 0.0 0.0 fix nvesol solid nve compute Tliq liquid temp fix nvtliq liquid nvt temp $T $T 0.5 fix nvtliq liquid nvt temp 0.8 $T 0.5 fix nvtliq liquid nvt temp 0.8 0.8 0.5 fix_modify nvtliq temp Tliq WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1404) thermo 1000 thermo_modify flush yes temp Tliq WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) fix fxbal all balance 1000 1.05 shift z 10 1.05 compute mopz0 all stress/mop z center kin conf fix mopz0t all ave/time 1 1 1 c_mopz0[*] file mopz0.time compute moppz liquid stress/mop/profile z 0.0 0.1 kin conf fix moppzt all ave/time 1 1 1 c_moppz[*] ave running overwrite file moppz.time mode vector run 0 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 7 7 13 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute stress/mop, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute stress/mop/profile, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 3.509 | 3.51 | 3.511 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.82011245 -3.0642111 0 -2.2692246 0.16906107 1632.8577 Loop time of 4.06504e-05 on 4 procs for 0 steps with 1224 atoms 65.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.065e-05 | | |100.00 Nlocal: 306 ave 320 max 295 min Histogram: 1 1 0 0 0 0 1 0 0 1 Nghost: 1450.25 ave 1485 max 1422 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 10060.2 ave 10866 max 9507 min Histogram: 2 0 0 0 0 1 0 0 0 1 Total # of neighbors = 40241 Ave neighs/atom = 32.8766 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00