LAMMPS (18 Feb 2020) KOKKOS mode is enabled (src/KOKKOS/kokkos.cpp:85) will use up to 4 GPU(s) per node WARNING: Detected MPICH. Disabling CUDA-aware MPI (src/KOKKOS/kokkos.cpp:266) using 1 OpenMP thread(s) per MPI task package kokkos package kokkos newton off neigh full comm device cuda/aware off # 3d Lennard-Jones melt processors * * * grid numa variable x index 7 variable y index 7 variable z index 7 variable xx equal 20*$x variable xx equal 20*7 variable yy equal 20*$y variable yy equal 20*7 variable zz equal 20*$z variable zz equal 20*7 units lj atom_style atomic lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 ${xx} 0 ${yy} 0 ${zz} region box block 0 140 0 ${yy} 0 ${zz} region box block 0 140 0 140 0 ${zz} region box block 0 140 0 140 0 140 create_box 1 box Created orthogonal box = (0 0 0) to (235.143 235.143 235.143) 2 by 3 by 4 MPI processor grid 2 by 3 by 4 core grid within node create_atoms 1 box Created 10976000 atoms create_atoms CPU = 0.124691 secs mass 1 1.0 velocity all create 1.44 87287 loop geom 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 fix 1 all nve thermo 50 thermo_style custom step time temp press pe ke etotal density run 500 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 = 2.8, bins = 84 84 84 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/kk, perpetual attributes: full, newton off, kokkos_device pair build: full/bin/kk/device stencil: full/bin/3d bin: kk/device Per MPI rank memory allocation (min/avg/max) = 76.07 | 76.79 | 77.62 Mbytes Step Time Temp Press PotEng KinEng TotEng Density 0 0 1.44 -5.0196694 -6.7733681 2.1599998 -4.6133683 0.8442 50 0.25 0.7409383 0.32430559 -5.732807 1.1114074 -4.6213997 0.8442 100 0.5 0.75907554 0.19237471 -5.7609198 1.1386132 -4.6223066 0.8442 150 0.75 0.76002505 0.19276742 -5.7626209 1.1400375 -4.6225835 0.8442 200 1 0.75685385 0.22556053 -5.7579044 1.1352807 -4.6226238 0.8442 250 1.25 0.75279812 0.26391048 -5.7517653 1.1291971 -4.6225683 0.8442 300 1.5 0.74848453 0.30435705 -5.745208 1.1227267 -4.6224813 0.8442 350 1.75 0.74414823 0.34466673 -5.738571 1.1162222 -4.6223487 0.8442 400 2 0.73944933 0.38809468 -5.7313937 1.1091739 -4.6222198 0.8442 450 2.25 0.73522248 0.42727382 -5.7249166 1.1028336 -4.622083 0.8442 500 2.5 0.73077364 0.46863845 -5.7180565 1.0961604 -4.6218961 0.8442 Loop time of 45.6387 on 24 procs for 500 steps with 10976000 atoms Performance: 4732.821 tau/day, 10.956 timesteps/s 78.8% CPU use with 24 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.2 | 29.054 | 30.203 | 12.5 | 63.66 Neigh | 4.184 | 4.765 | 5.7599 | 22.5 | 10.44 Comm | 7.3732 | 8.1777 | 9.154 | 15.3 | 17.92 Output | 0.077394 | 0.17584 | 0.29508 | 16.6 | 0.39 Modify | 2.3793 | 2.7697 | 3.8226 | 24.5 | 6.07 Other | | 0.6964 | | | 1.53 Nlocal: 457333 ave 458066 max 456315 min Histogram: 3 1 2 2 0 1 5 3 4 3 Nghost: 106451 ave 107475 max 105823 min Histogram: 2 7 7 0 0 0 2 2 2 2 Neighs: 0 ave 0 max 0 min Histogram: 24 0 0 0 0 0 0 0 0 0 FullNghs: 3.42651e+07 ave 3.43323e+07 max 3.41734e+07 min Histogram: 2 2 1 1 2 2 5 2 4 3 Total # of neighbors = 822362394 Ave neighs/atom = 74.9237 Neighbor list builds = 25 Dangerous builds not checked Total wall time: 0:00:50