LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-125-g095d33dafb) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) using 1 OpenMP thread(s) per MPI task atom_style atomic units metal boundary p p p atom_modify sort 0 0.0 lattice sc 1.0 Lattice spacing in x,y,z = 1 1 1 region box block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (10 10 10) 1 by 2 by 2 MPI processor grid create_atoms 1 region box Created 1000 atoms using lattice units in orthogonal box = (0 0 0) to (10 10 10) create_atoms CPU = 0.000 seconds variable l equal 47.6 change_box all x final 0 $l y final 0 $l z final 0 $l remap change_box all x final 0 47.6 y final 0 $l z final 0 $l remap change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap Changing box ... orthogonal box = (0 0 0) to (47.6 10 10) orthogonal box = (0 0 0) to (47.6 47.6 10) orthogonal box = (0 0 0) to (47.6 47.6 47.6) region world block INF INF INF INF INF INF ### interactions pair_style hybrid/overlay pace table linear 10000 ACE version: 2023.11.25 Recursive evaluator is used pair_coeff * * pace potential_files/c_ace.yace C Loading potential_files/c_ace.yace Total number of basis functions C: 20 (r=1) 455 (r>1) Mapping LAMMPS atom type #1(C) -> ACE species type #0 pair_coeff * * table potential_files/d2.table D2 9.0 Reading pair table potential file potential_files/d2.table with DATE: 2021-12-16 WARNING: 8063 of 20000 force values in table D2 are inconsistent with -dE/dr. WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466) WARNING: 2386 of 20000 distance values in table 1e-06 with relative error WARNING: over D2 to re-computed values (src/pair_table.cpp:474) mass 1 12.011000 velocity all create 200 1234 compute c1 all pair pace compute c2 all pair table # calculate the e/atom for each pair style individually variable dUpace equal c_c1/atoms variable dUd2 equal c_c2/atoms ### run timestep 0.001 fix 1 all nvt temp 200.0 200.0 0.01 thermo_style custom step temp pe press etotal v_dUpace v_dUd2 thermo 10 run 100 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11 ghost atom cutoff = 11 binsize = 5.5, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair pace, perpetual attributes: full, newton on, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair table, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.655 | 3.655 | 3.655 Mbytes Step Temp PotEng Press TotEng v_dUpace v_dUd2 0 200 -262.26589 -9971.6713 -236.43971 -0.2577066 -0.0045592958 10 198.00622 -261.95011 -9934.5046 -236.38139 -0.25738304 -0.0045670733 20 199.81545 -261.06219 -9818.4051 -235.25985 -0.25647183 -0.0045903655 30 200.85902 -259.76256 -9639.9086 -233.82546 -0.25513263 -0.0046299265 40 195.00229 -258.4153 -9425.3772 -233.23448 -0.25372979 -0.0046855071 50 198.00573 -257.57066 -9164.7658 -232.00201 -0.25281159 -0.0047590772 60 206.26759 -258.09159 -8877.0162 -231.45607 -0.25323684 -0.0048547477 70 219.81939 -261.10607 -8668.5789 -232.7206 -0.25612771 -0.0049783595 80 250.27428 -268.27862 -8601.1343 -235.96048 -0.2631332 -0.0051454143 90 308.88167 -283.24793 -8745.8792 -243.36177 -0.27785093 -0.0053969977 100 427.60692 -315.05776 -9147.2389 -259.8405 -0.30933434 -0.0057234269 Loop time of 0.69628 on 4 procs for 100 steps with 1000 atoms Performance: 12.409 ns/day, 1.934 hours/ns, 143.620 timesteps/s, 143.620 katom-step/s 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67839 | 0.68307 | 0.69054 | 0.6 | 98.10 Neigh | 0.00034181 | 0.00034811 | 0.00036188 | 0.0 | 0.05 Comm | 0.0045334 | 0.012031 | 0.016704 | 4.4 | 1.73 Output | 0.00015123 | 0.00017175 | 0.0002318 | 0.0 | 0.02 Modify | 0.00041346 | 0.00043062 | 0.00044327 | 0.0 | 0.06 Other | | 0.0002301 | | | 0.03 Nlocal: 250 ave 261 max 246 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 1250 ave 1254 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 6501 ave 6778 max 6320 min Histogram: 1 0 2 0 0 0 0 0 0 1 FullNghs: 4421.5 ave 4595 max 4332 min Histogram: 1 2 0 0 0 0 0 0 0 1 Total # of neighbors = 26004 Ave neighs/atom = 26.004 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00