LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # simple test of fcc Cu with ACE product units metal atom_style atomic neighbor 0.3 bin neigh_modify every 2 delay 10 check yes variable a equal 3.597 lattice fcc $a lattice fcc 3.597 Lattice spacing in x,y,z = 3.5970000 3.5970000 3.5970000 region box block 0 4 0 4 0 4 create_box 1 box Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (14.388000 14.388000 14.388000) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 256 atoms create_atoms CPU = 0.000 seconds mass 1 26.98 group Al type 1 256 atoms in group Al pair_style pace product ACE version: 2021.2.3 Product evaluator is used pair_coeff * * Cu-PBE-core-rep.ace Cu Loading Cu-PBE-core-rep.ace Total number of basis functions Cu: 16 (r=1) 726 (r>1) Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 velocity all create 300 8728 loop geom timestep 0.0005 fix 1 all nve compute eatom all pe/atom compute energy all reduce sum c_eatom variable delenergy equal c_energy-pe compute satom all stress/atom NULL compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press thermo 10 thermo_style custom step temp epair etotal press v_delenergy v_delpress run 100 Neighbor list info ... update every 2 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.7 ghost atom cutoff = 7.7 binsize = 3.85, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair pace, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.005 | 4.005 | 4.005 Mbytes Step Temp E_pair TotEng Press v_delenergy v_delpress 0 300 -945.9873 -936.0989 45359.818 0 -1.4551915e-11 10 280.68558 -945.35055 -936.09878 46326.919 0 2.910383e-11 20 228.73618 -943.63789 -936.09844 48903.598 0 0 30 160.53661 -941.38948 -936.09798 52222.083 0 -2.910383e-11 40 97.732944 -939.31899 -936.09758 55176.875 0 2.1827873e-11 50 59.165961 -938.04759 -936.0974 56850.103 0 -1.4551915e-11 60 53.124678 -937.84857 -936.09751 56878.948 0 7.2759576e-12 70 74.623347 -938.5575 -936.09782 55565.237 0 0 80 109.4762 -939.70663 -936.09815 53665.652 0 2.1827873e-11 90 142.02657 -940.77975 -936.09837 52001.1 0 -1.4551915e-11 100 161.73598 -941.42945 -936.09842 51114.997 0 1.4551915e-11 Loop time of 3.54317 on 4 procs for 100 steps with 256 atoms Performance: 1.219 ns/day, 19.684 hours/ns, 28.223 timesteps/s 98.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1375 | 3.3058 | 3.469 | 6.5 | 93.30 Neigh | 0.000284 | 0.00031975 | 0.000352 | 0.0 | 0.01 Comm | 0.071607 | 0.23492 | 0.40336 | 24.6 | 6.63 Output | 0.001189 | 0.0012315 | 0.001347 | 0.2 | 0.03 Modify | 0.000311 | 0.00032725 | 0.000351 | 0.0 | 0.01 Other | | 0.0005298 | | | 0.01 Nlocal: 64.0000 ave 71 max 57 min Histogram: 1 0 0 0 1 1 0 0 0 1 Nghost: 1373.00 ave 1380 max 1366 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 0.00000 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 10779.5 ave 11978 max 9604 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 43118 Ave neighs/atom = 168.42969 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:03