LAMMPS (27 Nov 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 sname index h_atom units real newton on boundary p p p processors 1 * * atom_style wavepacket read_data data.${sname} read_data data.h_atom orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177) 1 by 2 by 2 MPI processor grid reading atoms ... 2 atoms #neighbor 2.0 nsq pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press pair_coeff * * timestep 0.001 fix 1 all nve/awpmd comm_modify vel yes compute energies all pair awpmd/cut variable eke equal c_energies[1] variable epauli equal c_energies[2] variable estatics equal c_energies[3] variable errestrain equal c_energies[4] compute peratom all stress/atom NULL compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) thermo 1 thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press run 10 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.52918 ghost atom cutoff = 2.52918 binsize = 1.26459, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair awpmd/cut, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933) Per MPI rank memory allocation (min/avg/max) = 5.391 | 5.391 | 5.391 Mbytes Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press 0 -266.3192 -266.3192 0 266.32732 0 -532.64652 0 0 156.59865 -0 1 -266.3192 -266.3192 0 266.32789 0 -532.64709 0 0 167.49891 -0 2 -266.3192 -266.3192 1.219316e-15 266.3314 0 -532.6506 0 4.0905525e-13 235.2267 4.7017146e-11 3 -266.3192 -266.3192 8.3179871e-14 266.34548 0 -532.66468 0 2.7905123e-11 506.68594 3.2074377e-09 4 -266.3192 -266.3192 4.4091748e-12 266.39036 0 -532.70955 0 1.4791868e-09 1372.0565 1.7001894e-07 5 -266.31916 -266.31916 9.8904198e-11 266.51357 0 -532.83273 0 3.3180309e-08 3748.6725 3.8137718e-06 6 -266.31893 -266.31893 1.3132578e-09 266.81733 0 -533.13626 0 4.4057077e-07 9611.8807 5.0639565e-05 7 -266.31762 -266.31762 1.2317167e-08 267.50719 0 -533.82481 0 4.1321544e-06 22950.26 0.00047495321 8 -266.31123 -266.31123 9.0048883e-08 268.97689 0 -535.28812 0 3.0209534e-05 51470.197 0.0034723086 9 -266.28324 -266.28324 5.4612621e-07 271.95757 0 -538.24082 0 0.00018321403 109735.25 0.02105877 10 -266.17113 -266.17114 2.8729529e-06 277.79384 0 -543.96498 0 0.00096381615 225424.02 0.11078182 Loop time of 0.00176561 on 4 procs for 10 steps with 2 atoms Performance: 0.489 ns/day, 49.045 hours/ns, 5663.769 timesteps/s 87.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3419e-05 | 0.00012642 | 0.00030923 | 0.0 | 7.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073171 | 0.00086534 | 0.001025 | 0.0 | 49.01 Output | 0.00063562 | 0.00075388 | 0.00094962 | 0.0 | 42.70 Modify | 3.8147e-06 | 4.4703e-06 | 6.1989e-06 | 0.0 | 0.25 Other | | 1.55e-05 | | | 0.88 Nlocal: 0.5 ave 2 max 0 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 249.5 ave 250 max 248 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 56.25 ave 225 max 0 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 225 Ave neighs/atom = 112.5 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00