LAMMPS (8 Apr 2021) using 1 OpenMP thread(s) per MPI task # This example demonstrates the use of various fix qeq variants with # a pair style using charges, in this case pair_style buck/coul/long units metal atom_style charge read_data data.aC Reading data file ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) 1 by 2 by 2 MPI processor grid reading atoms ... 1200 atoms read_data CPU = 0.009 seconds #replicate 2 2 2 pair_style buck/coul/long 12.0 pair_coeff 2 2 1388.77 .3623188 175.0 pair_coeff 1 2 18003 .2052124 133.5381 pair_coeff 1 1 0 .1 0 fix 2 all qeq/shielded 1 10 1.0e-20 10 param.qeq2 include buck.inc kspace_style pppm 1e-6 neighbor 1.0 bin neigh_modify delay 0 every 1 check yes group type1 type 1 400 atoms in group type1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 group type2 type 2 800 atoms in group type2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 variable qtot equal count(type1)*c_q1+count(type2)*c_q2 variable nqeq equal f_2 thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq thermo 10 thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" timestep 0.0001 fix 1 all nve velocity all create 300.0 1281937 run 0 post no PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:339) G vector (1/distance) = 0.30705229 grid = 48 48 54 stencil order = 5 estimated absolute RMS force accuracy = 1.8909403e-05 estimated relative force accuracy = 1.3131854e-06 using double precision FFTW3 3d grid and FFT values/proc = 57970 32256 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 binsize = 6.5, bins = 4 4 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair buck/coul/long, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) fix qeq/shielded, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard WARNING: Fix qeq CG convergence failed (4.299911728887494e-19) after 10 iterations at step 0 (src/QEQ/fix_qeq.cpp:410) WARNING: Fix qeq CG convergence failed (5.273380778822746e-18) after 10 iterations at step 0 (src/QEQ/fix_qeq.cpp:410) Per MPI rank memory allocation (min/avg/max) = 14.97 | 15.02 | 15.08 Mbytes Step PotEng c_q1 c_q2 v_qtot v_nqeq 0 -2879.00327 0.76536977 -0.38268489 0.000000000000 10 Loop time of 3.33786e-06 on 4 procs for 0 steps with 1200 atoms write_restart qeq.restart System init for write_restart ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:339) G vector (1/distance) = 0.27644401 grid = 27 27 30 stencil order = 5 estimated absolute RMS force accuracy = 1.4502702e-05 estimated relative force accuracy = 1.0071569e-06 using double precision FFTW3 3d grid and FFT values/proc = 14960 5832 clear using 1 OpenMP thread(s) per MPI task print "Using fix qeq/point" Using fix qeq/point read_restart qeq.restart Reading restart file ... restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 restoring atom style charge from restart orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) 1 by 2 by 2 MPI processor grid restoring pair style buck/coul/long from restart 1200 atoms read_restart CPU = 0.001 seconds fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2 include buck.inc kspace_style pppm 1e-6 neighbor 1.0 bin neigh_modify delay 0 every 1 check yes group type1 type 1 400 atoms in group type1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 group type2 type 2 800 atoms in group type2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 variable qtot equal count(type1)*c_q1+count(type2)*c_q2 variable nqeq equal f_2 thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq thermo 10 thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" timestep 0.0001 fix 1 all nve run 100 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:339) G vector (1/distance) = 0.27644401 grid = 27 27 30 stencil order = 5 estimated absolute RMS force accuracy = 1.4502702e-05 estimated relative force accuracy = 1.0071569e-06 using double precision FFTW3 3d grid and FFT values/proc = 14960 5832 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 binsize = 6.5, bins = 4 4 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair buck/coul/long, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) fix qeq/point, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.10 | 11.14 | 11.16 Mbytes Step PotEng c_q1 c_q2 v_qtot v_nqeq 0 -3432.17988 0.85228288 -0.42614144 -0.000000000000 3 10 -3452.03328 0.85475605 -0.42737803 -0.000000000000 8 20 -3497.57515 0.85994936 -0.42997468 0.000000000000 8 30 -3568.22095 0.86767937 -0.43383969 0.000000000000 8 40 -3633.24956 0.87335551 -0.43667775 -0.000000000000 8 50 -3700.10219 0.87805056 -0.43902528 0.000000000000 8 60 -3784.36769 0.88402303 -0.44201151 0.000000000000 8 70 -3877.51378 0.89008950 -0.44504475 0.000000000000 8 80 -3965.29722 0.89431515 -0.44715757 0.000000000000 8 90 -4048.36764 0.89698588 -0.44849294 -0.000000000000 8 100 -4118.65809 0.89719102 -0.44859551 0.000000000000 8 Loop time of 3.30911 on 4 procs for 100 steps with 1200 atoms Performance: 0.261 ns/day, 91.920 hours/ns, 30.220 timesteps/s 99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67613 | 0.68904 | 0.71562 | 1.9 | 20.82 Kspace | 0.36056 | 0.3881 | 0.39892 | 2.6 | 11.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013339 | 0.017982 | 0.019974 | 2.0 | 0.54 Output | 0.0006721 | 0.00099713 | 0.0019572 | 0.0 | 0.03 Modify | 2.2109 | 2.211 | 2.211 | 0.0 | 66.81 Other | | 0.002041 | | | 0.06 Nlocal: 300.000 ave 300 max 300 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 4875.00 ave 4880 max 4870 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 91900.0 ave 91900 max 91900 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 183800.0 ave 183800 max 183800 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735200 Ave neighs/atom = 612.66667 Neighbor list builds = 0 Dangerous builds = 0 clear using 1 OpenMP thread(s) per MPI task print "Using fix qeq/shielded" Using fix qeq/shielded read_restart qeq.restart Reading restart file ... restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 restoring atom style charge from restart orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) 1 by 2 by 2 MPI processor grid restoring pair style buck/coul/long from restart 1200 atoms read_restart CPU = 0.006 seconds fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 include buck.inc kspace_style pppm 1e-6 neighbor 1.0 bin neigh_modify delay 0 every 1 check yes group type1 type 1 400 atoms in group type1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 group type2 type 2 800 atoms in group type2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 variable qtot equal count(type1)*c_q1+count(type2)*c_q2 variable nqeq equal f_2 thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq thermo 10 thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" timestep 0.0001 fix 1 all nve run 100 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:339) G vector (1/distance) = 0.27644401 grid = 27 27 30 stencil order = 5 estimated absolute RMS force accuracy = 1.4502702e-05 estimated relative force accuracy = 1.0071569e-06 using double precision FFTW3 3d grid and FFT values/proc = 14960 5832 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 binsize = 6.5, bins = 4 4 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair buck/coul/long, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) fix qeq/shielded, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.10 | 11.14 | 11.16 Mbytes Step PotEng c_q1 c_q2 v_qtot v_nqeq 0 -2879.00309 0.76536977 -0.38268489 0.000000000000 3 10 -2882.50998 0.76536972 -0.38268486 0.000000000000 2 20 -2893.89472 0.76536950 -0.38268475 -0.000000000000 2 30 -2913.6181 0.76536875 -0.38268438 -0.000000000000 1 40 -2942.24129 0.76536939 -0.38268470 0.000000000000 1 50 -2980.18817 0.76536780 -0.38268390 0.000000000000 2 60 -3027.60957 0.76536804 -0.38268402 -0.000000000000 2 70 -3084.12552 0.76536573 -0.38268287 0.000000000000 2 80 -3148.8697 0.76536550 -0.38268275 0.000000000000 1 90 -3220.43086 0.76536380 -0.38268190 0.000000000000 2 100 -3297.0618 0.76536251 -0.38268126 0.000000000000 2 Loop time of 2.25559 on 4 procs for 100 steps with 1200 atoms Performance: 0.383 ns/day, 62.655 hours/ns, 44.334 timesteps/s 97.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67442 | 0.69181 | 0.70907 | 2.0 | 30.67 Kspace | 0.39381 | 0.41151 | 0.43023 | 2.6 | 18.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012851 | 0.01426 | 0.015146 | 0.7 | 0.63 Output | 0.00066686 | 0.00098681 | 0.0019395 | 0.0 | 0.04 Modify | 1.1349 | 1.135 | 1.135 | 0.0 | 50.32 Other | | 0.002035 | | | 0.09 Nlocal: 300.000 ave 300 max 300 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 4875.00 ave 4880 max 4870 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 91900.0 ave 91900 max 91900 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 183800.0 ave 183800 max 183800 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735200 Ave neighs/atom = 612.66667 Neighbor list builds = 0 Dangerous builds = 0 clear using 1 OpenMP thread(s) per MPI task print "Using fix qeq/slater" Using fix qeq/slater read_restart qeq.restart Reading restart file ... restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 restoring atom style charge from restart orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) 1 by 2 by 2 MPI processor grid restoring pair style buck/coul/long from restart 1200 atoms read_restart CPU = 0.012 seconds fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 include buck.inc kspace_style pppm 1e-6 neighbor 1.0 bin neigh_modify delay 0 every 1 check yes group type1 type 1 400 atoms in group type1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 group type2 type 2 800 atoms in group type2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 variable qtot equal count(type1)*c_q1+count(type2)*c_q2 variable nqeq equal f_2 thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq thermo 10 thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" timestep 0.0001 fix 1 all nve run 100 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:339) G vector (1/distance) = 0.27644401 grid = 27 27 30 stencil order = 5 estimated absolute RMS force accuracy = 1.4502702e-05 estimated relative force accuracy = 1.0071569e-06 using double precision FFTW3 3d grid and FFT values/proc = 14960 5832 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 binsize = 6.5, bins = 4 4 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair buck/coul/long, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) fix qeq/shielded, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.10 | 11.14 | 11.16 Mbytes Step PotEng c_q1 c_q2 v_qtot v_nqeq 0 -2879.00309 0.76536977 -0.38268489 0.000000000000 3 10 -2882.50998 0.76536972 -0.38268486 0.000000000000 2 20 -2893.89472 0.76536950 -0.38268475 -0.000000000000 2 30 -2913.6181 0.76536875 -0.38268438 -0.000000000000 1 40 -2942.24129 0.76536939 -0.38268470 0.000000000000 1 50 -2980.18817 0.76536780 -0.38268390 0.000000000000 2 60 -3027.60957 0.76536804 -0.38268402 -0.000000000000 2 70 -3084.12552 0.76536573 -0.38268287 0.000000000000 2 80 -3148.8697 0.76536550 -0.38268275 0.000000000000 1 90 -3220.43086 0.76536380 -0.38268190 0.000000000000 2 100 -3297.0618 0.76536251 -0.38268126 0.000000000000 2 Loop time of 2.39249 on 4 procs for 100 steps with 1200 atoms Performance: 0.361 ns/day, 66.458 hours/ns, 41.797 timesteps/s 96.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6751 | 0.70301 | 0.71919 | 2.1 | 29.38 Kspace | 0.45569 | 0.47315 | 0.49885 | 2.6 | 19.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012967 | 0.018681 | 0.020909 | 2.4 | 0.78 Output | 0.00066733 | 0.00099397 | 0.0019579 | 0.0 | 0.04 Modify | 1.1945 | 1.1946 | 1.1947 | 0.0 | 49.93 Other | | 0.002046 | | | 0.09 Nlocal: 300.000 ave 300 max 300 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 4875.00 ave 4880 max 4870 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 91900.0 ave 91900 max 91900 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 183800.0 ave 183800 max 183800 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735200 Ave neighs/atom = 612.66667 Neighbor list builds = 0 Dangerous builds = 0 clear using 1 OpenMP thread(s) per MPI task print "Using fix qeq/dynamic" Using fix qeq/dynamic read_restart qeq.restart Reading restart file ... restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 restoring atom style charge from restart orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) 1 by 2 by 2 MPI processor grid restoring pair style buck/coul/long from restart 1200 atoms read_restart CPU = 0.002 seconds fix 2 all qeq/dynamic 1 10 1.0e-3 100 param.qeq2 include buck.inc kspace_style pppm 1e-6 neighbor 1.0 bin neigh_modify delay 0 every 1 check yes group type1 type 1 400 atoms in group type1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 group type2 type 2 800 atoms in group type2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 variable qtot equal count(type1)*c_q1+count(type2)*c_q2 variable nqeq equal f_2 thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq thermo 10 thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" timestep 0.0001 fix 1 all nve run 100 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:339) G vector (1/distance) = 0.27644401 grid = 27 27 30 stencil order = 5 estimated absolute RMS force accuracy = 1.4502702e-05 estimated relative force accuracy = 1.0071569e-06 using double precision FFTW3 3d grid and FFT values/proc = 14960 5832 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 binsize = 6.5, bins = 4 4 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair buck/coul/long, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) fix qeq/dynamic, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 9.195 | 9.246 | 9.278 Mbytes Step PotEng c_q1 c_q2 v_qtot v_nqeq 0 -3432.38094 0.85231286 -0.42615643 -0.000000000001 43 10 -3452.05217 0.85475894 -0.42737947 -0.000000000003 17 20 -3497.8643 0.85999180 -0.42999590 0.000000000000 22 30 -3568.53169 0.86772479 -0.43386239 -0.000000000000 22 40 -3633.43753 0.87338291 -0.43669146 0.000000000006 22 50 -3700.27953 0.87807632 -0.43903816 0.000000000003 22 60 -3784.4004 0.88402822 -0.44201411 0.000000000009 17 70 -3877.73706 0.89012201 -0.44506100 0.000000000010 22 80 -3965.36111 0.89432486 -0.44716243 0.000000000011 17 90 -4048.57901 0.89701688 -0.44850844 0.000000000012 22 100 -4118.62736 0.89718691 -0.44859346 0.000000000013 17 Loop time of 5.27704 on 4 procs for 100 steps with 1200 atoms Performance: 0.164 ns/day, 146.584 hours/ns, 18.950 timesteps/s 98.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68437 | 0.69096 | 0.69826 | 0.7 | 13.09 Kspace | 0.38484 | 0.38941 | 0.39524 | 0.7 | 7.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012609 | 0.01529 | 0.016842 | 1.3 | 0.29 Output | 0.00067735 | 0.0010006 | 0.0019588 | 1.7 | 0.02 Modify | 4.1783 | 4.1783 | 4.1784 | 0.0 | 79.18 Other | | 0.002027 | | | 0.04 Nlocal: 300.000 ave 300 max 300 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 4875.00 ave 4880 max 4870 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 91900.0 ave 93081 max 90719 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 367600 Ave neighs/atom = 306.33333 Neighbor list builds = 0 Dangerous builds = 0 clear using 1 OpenMP thread(s) per MPI task print "Using fix qeq/fire" Using fix qeq/fire read_restart qeq.restart Reading restart file ... restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 restoring atom style charge from restart orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) 1 by 2 by 2 MPI processor grid restoring pair style buck/coul/long from restart 1200 atoms read_restart CPU = 0.001 seconds fix 2 all qeq/fire 1 10 1.0e-3 100 param.qeq2 include buck.inc kspace_style pppm 1e-6 neighbor 1.0 bin neigh_modify delay 0 every 1 check yes group type1 type 1 400 atoms in group type1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 group type2 type 2 800 atoms in group type2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 variable qtot equal count(type1)*c_q1+count(type2)*c_q2 variable nqeq equal f_2 thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq thermo 10 thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" timestep 0.0001 fix 1 all nve run 100 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:339) G vector (1/distance) = 0.27644401 grid = 27 27 30 stencil order = 5 estimated absolute RMS force accuracy = 1.4502702e-05 estimated relative force accuracy = 1.0071569e-06 using double precision FFTW3 3d grid and FFT values/proc = 14960 5832 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 binsize = 6.5, bins = 4 4 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair buck/coul/long, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) fix qeq/fire, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 9.195 | 9.246 | 9.278 Mbytes Step PotEng c_q1 c_q2 v_qtot v_nqeq 0 -3432.05316 0.85226679 -0.42613339 0.000000000001 37 10 -3452.04937 0.85475813 -0.42737906 0.000000000001 10 20 -3497.83659 0.85998739 -0.42999370 0.000000000002 13 30 -3568.47793 0.86771599 -0.43385799 0.000000000002 13 40 -3633.35326 0.87337029 -0.43668514 0.000000000002 13 50 -3700.16079 0.87805847 -0.43902924 0.000000000000 13 60 -3784.31906 0.88401635 -0.44200818 -0.000000000001 11 70 -3877.60163 0.89010162 -0.44505081 -0.000000000000 13 80 -3965.28179 0.89431356 -0.44715678 0.000000000001 11 90 -4048.33861 0.89698069 -0.44849034 0.000000000001 13 100 -4118.63861 0.89718818 -0.44859409 0.000000000002 12 Loop time of 3.88026 on 4 procs for 100 steps with 1200 atoms Performance: 0.223 ns/day, 107.785 hours/ns, 25.771 timesteps/s 98.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68424 | 0.69912 | 0.73572 | 2.5 | 18.02 Kspace | 0.38093 | 0.41715 | 0.43168 | 3.2 | 10.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012711 | 0.013318 | 0.014003 | 0.4 | 0.34 Output | 0.00066566 | 0.00098735 | 0.0019317 | 0.0 | 0.03 Modify | 2.7477 | 2.7477 | 2.7477 | 0.0 | 70.81 Other | | 0.002004 | | | 0.05 Nlocal: 300.000 ave 300 max 300 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 4875.00 ave 4880 max 4870 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 91900.0 ave 93081 max 90719 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 367600 Ave neighs/atom = 306.33333 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:17