LAMMPS (22 Aug 2018) # 3d Lennard-Jones Monte Carlo server script variable mode index file if "${mode} == file" then "message server mc file tmp.couple" elif "${mode} == zmq" "message server mc zmq *:5555" message server mc file tmp.couple variable x index 5 variable y index 5 variable z index 5 units lj atom_style atomic atom_modify map yes lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 $x 0 $y 0 $z region box block 0 5 0 $y 0 $z region box block 0 5 0 5 0 $z region box block 0 5 0 5 0 5 create_box 1 box Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms Time spent = 0.000592947 secs mass 1 1.0 pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 0 every 20 check no velocity all create 1.44 87287 loop geom fix 1 all nve thermo 50 server mc run 0 Neighbor list info ... update every 20 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6176881 -5.0221006 Loop time of 3.8147e-06 on 4 procs for 0 steps with 500 atoms 59.0% CPU use with 4 MPI tasks x no 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 | | 3.815e-06 | | |100.00 Nlocal: 125 ave 125 max 125 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1099 ave 1099 max 1099 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 4875 ave 4875 max 4875 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19500 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds not checked run 0 Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7723127 0 -4.6166327 -5.015531 Loop time of 3.03984e-06 on 4 procs for 0 steps with 500 atoms 106.9% CPU use with 4 MPI tasks x no 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 | | 3.04e-06 | | |100.00 Nlocal: 125 ave 125 max 125 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1099 ave 1099 max 1099 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 4875.25 ave 4885 max 4866 min Histogram: 1 0 0 0 2 0 0 0 0 1 Total # of neighbors = 19501 Ave neighs/atom = 39.002 Neighbor list builds = 0 Dangerous builds not checked Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7723127 0 -4.6166327 -5.015531 50 0.70210225 -5.6759068 0 -4.6248598 0.59609192 100 0.75891559 -5.7611234 0 -4.6250267 0.20841608 run 0 Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes Step Temp E_pair E_mol TotEng Press 100 0.75891559 -5.7609392 0 -4.6248426 0.20981291 Loop time of 3.75509e-06 on 4 procs for 0 steps with 500 atoms 113.2% CPU use with 4 MPI tasks x no 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 | | 3.755e-06 | | |100.00 Nlocal: 125 ave 126 max 124 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1085.25 ave 1089 max 1079 min Histogram: 1 0 0 0 0 1 0 0 0 2 Neighs: 4690.25 ave 4996 max 4401 min Histogram: 1 0 0 1 0 1 0 0 0 1 Total # of neighbors = 18761 Ave neighs/atom = 37.522 Neighbor list builds = 0 Dangerous builds not checked Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes Step Temp E_pair E_mol TotEng Press 100 0.75891559 -5.7609392 0 -4.6248426 0.20981291 150 0.75437991 -5.7558622 0 -4.6265555 0.20681722 200 0.73111257 -5.7193748 0 -4.6248993 0.35230715 run 0 Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes Step Temp E_pair E_mol TotEng Press 200 0.73111257 -5.7143906 0 -4.6199151 0.37126023 Loop time of 2.563e-06 on 4 procs for 0 steps with 500 atoms 117.1% CPU use with 4 MPI tasks x no 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 | | 2.563e-06 | | |100.00 Nlocal: 125 ave 126 max 123 min Histogram: 1 0 0 0 0 0 1 0 0 2 Nghost: 1068.5 ave 1076 max 1063 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 4674.75 ave 4938 max 4419 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 18699 Ave neighs/atom = 37.398 Neighbor list builds = 0 Dangerous builds not checked Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes Step Temp E_pair E_mol TotEng Press 200 0.73111257 -5.7193748 0 -4.6248993 0.35230715 250 0.73873144 -5.7312505 0 -4.6253696 0.33061033 300 0.76392796 -5.7719207 0 -4.6283206 0.18197874 run 0 Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes Step Temp E_pair E_mol TotEng Press 300 0.76392796 -5.7725589 0 -4.6289588 0.17994628 Loop time of 3.99351e-06 on 4 procs for 0 steps with 500 atoms 93.9% CPU use with 4 MPI tasks x no 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 | | 3.994e-06 | | |100.00 Nlocal: 125 ave 128 max 121 min Histogram: 1 0 0 0 0 1 0 1 0 1 Nghost: 1069 ave 1080 max 1055 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 4672 ave 4803 max 4600 min Histogram: 2 0 0 1 0 0 0 0 0 1 Total # of neighbors = 18688 Ave neighs/atom = 37.376 Neighbor list builds = 0 Dangerous builds not checked Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes Step Temp E_pair E_mol TotEng Press 300 0.76392796 -5.7725589 0 -4.6289588 0.17994628 350 0.71953041 -5.7041632 0 -4.6270261 0.44866153 400 0.7319047 -5.7216051 0 -4.6259438 0.46321355 run 0 Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes Step Temp E_pair E_mol TotEng Press 400 0.7319047 -5.7158168 0 -4.6201554 0.49192039 Loop time of 3.57628e-06 on 4 procs for 0 steps with 500 atoms 111.8% CPU use with 4 MPI tasks x no 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 | | 3.576e-06 | | |100.00 Nlocal: 125 ave 132 max 118 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 1057.5 ave 1068 max 1049 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 4685.75 ave 5045 max 4229 min Histogram: 1 0 0 1 0 0 0 0 0 2 Total # of neighbors = 18743 Ave neighs/atom = 37.486 Neighbor list builds = 0 Dangerous builds not checked Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes Step Temp E_pair E_mol TotEng Press 400 0.7319047 -5.7216051 0 -4.6259438 0.46321355 450 0.74503154 -5.7405318 0 -4.6252196 0.33211879 500 0.70570501 -5.6824439 0 -4.6260035 0.62020788 Total wall time: 0:00:02