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 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms Time spent = 0.000649929 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) = 2.658 | 2.658 | 2.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6176881 -5.0221006 Loop time of 2.14577e-06 on 1 procs for 0 steps with 500 atoms 93.2% CPU use with 1 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 | | 2.146e-06 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19500 ave 19500 max 19500 min Histogram: 1 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) = 2.658 | 2.658 | 2.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7723127 0 -4.6166327 -5.015531 Loop time of 2.14577e-06 on 1 procs for 0 steps with 500 atoms 93.2% CPU use with 1 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 | | 2.146e-06 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19501 ave 19501 max 19501 min Histogram: 1 0 0 0 0 0 0 0 0 0 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) = 2.658 | 2.658 | 2.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7723127 0 -4.6166327 -5.015531 50 0.70239211 -5.6763152 0 -4.6248342 0.59544428 100 0.7565013 -5.757431 0 -4.6249485 0.21982657 run 0 Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes Step Temp E_pair E_mol TotEng Press 100 0.7565013 -5.7565768 0 -4.6240944 0.22436405 Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 atoms 157.3% CPU use with 1 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 | | 1.907e-06 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1939 ave 1939 max 1939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18757 ave 18757 max 18757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18757 Ave neighs/atom = 37.514 Neighbor list builds = 0 Dangerous builds not checked Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes Step Temp E_pair E_mol TotEng Press 100 0.7565013 -5.757431 0 -4.6249485 0.21982657 150 0.76110797 -5.7664315 0 -4.6270529 0.16005254 200 0.73505651 -5.7266069 0 -4.6262273 0.34189744 run 0 Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes Step Temp E_pair E_mol TotEng Press 200 0.73505651 -5.7181381 0 -4.6177585 0.37629943 Loop time of 2.14577e-06 on 1 procs for 0 steps with 500 atoms 139.8% CPU use with 1 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 | | 2.146e-06 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1899 ave 1899 max 1899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18699 ave 18699 max 18699 min Histogram: 1 0 0 0 0 0 0 0 0 0 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) = 2.658 | 2.658 | 2.658 Mbytes Step Temp E_pair E_mol TotEng Press 200 0.73505651 -5.7266069 0 -4.6262273 0.34189744 250 0.73052476 -5.7206316 0 -4.627036 0.39287516 300 0.76300831 -5.7675007 0 -4.6252773 0.16312925 run 0 Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes Step Temp E_pair E_mol TotEng Press 300 0.76300831 -5.768304 0 -4.6260806 0.15954325 Loop time of 2.14577e-06 on 1 procs for 0 steps with 500 atoms 139.8% CPU use with 1 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 | | 2.146e-06 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1903 ave 1903 max 1903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18715 ave 18715 max 18715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18715 Ave neighs/atom = 37.43 Neighbor list builds = 0 Dangerous builds not checked Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes Step Temp E_pair E_mol TotEng Press 300 0.76300831 -5.768304 0 -4.6260806 0.15954325 350 0.72993309 -5.7193261 0 -4.6266162 0.3358374 400 0.72469448 -5.713463 0 -4.6285954 0.44859547 run 0 Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes Step Temp E_pair E_mol TotEng Press 400 0.72469448 -5.7077332 0 -4.6228655 0.47669832 Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 atoms 157.3% CPU use with 1 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 | | 1.907e-06 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1899 ave 1899 max 1899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18683 ave 18683 max 18683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18683 Ave neighs/atom = 37.366 Neighbor list builds = 0 Dangerous builds not checked Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes Step Temp E_pair E_mol TotEng Press 400 0.72469448 -5.713463 0 -4.6285954 0.44859547 450 0.75305735 -5.7518283 0 -4.6245015 0.34658587 500 0.73092571 -5.7206337 0 -4.6264379 0.43715809 Total wall time: 0:00:02