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 1 by 1 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) = 5.111 | 5.111 | 5.111 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 0 266.32746 0 -532.64666 0 0 159.30733 -0 2 -266.3192 -266.3192 1.7273458e-17 266.32797 0 -532.64718 0 5.7948873e-15 169.14686 6.6606909e-13 3 -266.3192 -266.3192 4.6899813e-15 266.32927 0 -532.64847 0 1.5733915e-12 194.06892 1.8084691e-10 4 -266.3192 -266.3192 1.4824973e-13 266.33199 0 -532.6512 0 4.9734712e-11 246.65762 5.7165485e-09 5 -266.3192 -266.3192 1.9298888e-12 266.33712 0 -532.65632 0 6.4743771e-10 345.53056 7.441702e-08 6 -266.3192 -266.3192 1.5343223e-11 266.34601 0 -532.66521 0 5.1473332e-09 516.91949 5.9163869e-07 7 -266.3192 -266.3192 8.8661674e-11 266.36051 0 -532.6797 0 2.9744154e-08 796.4357 3.4188175e-06 8 -266.31919 -266.31919 4.0865149e-10 266.38304 0 -532.70223 0 1.3709411e-07 1231.0302 1.5757709e-05 9 -266.31918 -266.31918 1.5889509e-09 266.41674 0 -532.73592 0 5.3306012e-07 1881.1652 6.1270366e-05 10 -266.31916 -266.31916 5.4070747e-09 266.46554 0 -532.7847 0 1.8139615e-06 2823.2238 0.00020849822 Loop time of 0.000725031 on 1 procs for 10 steps with 2 atoms Performance: 1.192 ns/day, 20.140 hours/ns, 13792.516 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 42.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 16.61 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 38.67 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.85 Other | | 9.537e-06 | | | 1.32 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 248 ave 248 max 248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225 ave 225 max 225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225 Ave neighs/atom = 112.5 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00