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 1 by 1 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) = 4.036 | 4.036 | 4.036 Mbytes Step Temp E_pair TotEng Press v_delenergy v_delpress 0 300 -945.9873 -936.0989 45359.818 0 2.1827873e-11 10 280.68558 -945.35055 -936.09878 46326.919 0 2.910383e-11 20 228.73618 -943.63789 -936.09844 48903.598 0 -2.910383e-11 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 2.910383e-11 60 53.124678 -937.84857 -936.09751 56878.948 0 0 70 74.623347 -938.5575 -936.09782 55565.237 0 4.3655746e-11 80 109.4762 -939.70663 -936.09815 53665.652 0 2.910383e-11 90 142.02657 -940.77975 -936.09837 52001.1 0 0 100 161.73598 -941.42945 -936.09842 51114.997 0 1.4551915e-11 Loop time of 11.4718 on 1 procs for 100 steps with 256 atoms Performance: 0.377 ns/day, 63.732 hours/ns, 8.717 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.468 | 11.468 | 11.468 | 0.0 | 99.96 Neigh | 0.001181 | 0.001181 | 0.001181 | 0.0 | 0.01 Comm | 0.001207 | 0.001207 | 0.001207 | 0.0 | 0.01 Output | 0.000876 | 0.000876 | 0.000876 | 0.0 | 0.01 Modify | 0.000455 | 0.000455 | 0.000455 | 0.0 | 0.00 Other | | 0.000397 | | | 0.00 Nlocal: 256.000 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2201.00 ave 2201 max 2201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43118.0 ave 43118 max 43118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43118 Ave neighs/atom = 168.42969 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:11