# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.229680836200714*${_u_distance} variable latticeconst_converted equal 4.229680836200714*1 lattice fcc ${latticeconst_converted} lattice fcc 4.22968083620071 Lattice spacing in x,y,z = 4.22968 4.22968 4.22968 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2968 42.2968 42.2968) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000465155 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 75669.8359948081 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*1*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 75669.8359948081*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 75669.8359948081 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.9 ghost atom cutoff = 12.9 binsize = 6.45, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 58.706765 58.706765 -103.16402 -103.16402 313.15 313.15 75669.836 75669.836 2284.8874 2284.8874 1000 143.875 143.875 -19.10133 -19.10133 315.28875 315.28875 112088.45 112088.45 4606.9048 4606.9048 Loop time of 74.6032 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.723 hours/ns, 13.404 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.95 | 71.95 | 71.95 | 0.0 | 96.44 Neigh | 1.9228 | 1.9228 | 1.9228 | 0.0 | 2.58 Comm | 0.21883 | 0.21883 | 0.21883 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.44987 | 0.44987 | 0.44987 | 0.0 | 0.60 Other | | 0.06147 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10569 ave 10569 max 10569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2923e+06 ave 1.2923e+06 max 1.2923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1292298 Ave neighs/atom = 323.075 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 143.875 143.875 -19.10133 -19.10133 315.28875 315.28875 112088.45 112088.45 4606.9048 4606.9048 2000 142.3312 142.3312 -20.582637 -20.582637 315.16786 315.16786 152258.71 152258.71 2310.1675 2310.1675 Loop time of 56.3973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.666 hours/ns, 17.731 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.1 | 54.1 | 54.1 | 0.0 | 95.93 Neigh | 1.7538 | 1.7538 | 1.7538 | 0.0 | 3.11 Comm | 0.18722 | 0.18722 | 0.18722 | 0.0 | 0.33 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33637 | 0.33637 | 0.33637 | 0.0 | 0.60 Other | | 0.02024 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9244 ave 9244 max 9244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 945078 ave 945078 max 945078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945078 Ave neighs/atom = 236.269 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 142.3312 142.3312 -20.582637 -20.582637 315.16786 315.16786 152258.71 152258.71 2310.1675 2310.1675 3000 144.35788 144.35788 -16.770424 -16.770424 311.71363 311.71363 196019.38 196019.38 1488.4941 1488.4941 Loop time of 40.3334 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.204 hours/ns, 24.793 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.563 | 38.563 | 38.563 | 0.0 | 95.61 Neigh | 1.2264 | 1.2264 | 1.2264 | 0.0 | 3.04 Comm | 0.10443 | 0.10443 | 0.10443 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41959 | 0.41959 | 0.41959 | 0.0 | 1.04 Other | | 0.01961 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 738298 ave 738298 max 738298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738298 Ave neighs/atom = 184.575 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 144.35788 144.35788 -16.770424 -16.770424 311.71363 311.71363 196019.38 196019.38 1488.4941 1488.4941 4000 147.7132 147.7132 -13.819588 -13.819588 312.49614 312.49614 245562.1 245562.1 1055.5109 1055.5109 Loop time of 32.4668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.661 ns/day, 9.019 hours/ns, 30.801 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.956 | 30.956 | 30.956 | 0.0 | 95.35 Neigh | 1.0213 | 1.0213 | 1.0213 | 0.0 | 3.15 Comm | 0.075146 | 0.075146 | 0.075146 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39576 | 0.39576 | 0.39576 | 0.0 | 1.22 Other | | 0.01876 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7366 ave 7366 max 7366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586278 ave 586278 max 586278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586278 Ave neighs/atom = 146.57 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 147.7132 147.7132 -13.819588 -13.819588 312.49614 312.49614 245562.1 245562.1 1055.5109 1055.5109 5000 151.32009 151.32009 -11.131851 -11.131851 314.2743 314.2743 302328.97 302328.97 786.36806 786.36806 Loop time of 26.8749 on 1 procs for 1000 steps with 4000 atoms Performance: 3.215 ns/day, 7.465 hours/ns, 37.209 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.625 | 25.625 | 25.625 | 0.0 | 95.35 Neigh | 0.82695 | 0.82695 | 0.82695 | 0.0 | 3.08 Comm | 0.069359 | 0.069359 | 0.069359 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33547 | 0.33547 | 0.33547 | 0.0 | 1.25 Other | | 0.01854 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6699 ave 6699 max 6699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475180 ave 475180 max 475180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475180 Ave neighs/atom = 118.795 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.148418870477, Press = 779.702914913533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 151.32009 151.32009 -11.131851 -11.131851 314.2743 314.2743 302328.97 302328.97 786.36806 786.36806 6000 153.31163 153.31163 -10.224182 -10.224182 316.37113 316.37113 368099.28 368099.28 596.82858 596.82858 Loop time of 21.05 on 1 procs for 1000 steps with 4000 atoms Performance: 4.105 ns/day, 5.847 hours/ns, 47.506 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.711 | 19.711 | 19.711 | 0.0 | 93.64 Neigh | 0.77624 | 0.77624 | 0.77624 | 0.0 | 3.69 Comm | 0.12576 | 0.12576 | 0.12576 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39889 | 0.39889 | 0.39889 | 0.0 | 1.89 Other | | 0.03792 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6210 ave 6210 max 6210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390940 ave 390940 max 390940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390940 Ave neighs/atom = 97.735 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.286600704028, Press = 685.4059249198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 153.31163 153.31163 -10.224182 -10.224182 316.37113 316.37113 368099.28 368099.28 596.82858 596.82858 7000 154.94764 154.94764 -8.8860978 -8.8860978 316.94747 316.94747 444868.98 444868.98 468.51896 468.51896 Loop time of 17.8443 on 1 procs for 1000 steps with 4000 atoms Performance: 4.842 ns/day, 4.957 hours/ns, 56.040 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.574 | 16.574 | 16.574 | 0.0 | 92.88 Neigh | 0.62898 | 0.62898 | 0.62898 | 0.0 | 3.52 Comm | 0.10301 | 0.10301 | 0.10301 | 0.0 | 0.58 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50055 | 0.50055 | 0.50055 | 0.0 | 2.81 Other | | 0.03802 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322796 ave 322796 max 322796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322796 Ave neighs/atom = 80.699 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.123664216215, Press = 610.25024614963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 154.94764 154.94764 -8.8860978 -8.8860978 316.94747 316.94747 444868.98 444868.98 468.51896 468.51896 8000 155.17319 155.17319 -7.1215598 -7.1215598 313.97019 313.97019 534935.27 534935.27 379.48682 379.48682 Loop time of 14.7562 on 1 procs for 1000 steps with 4000 atoms Performance: 5.855 ns/day, 4.099 hours/ns, 67.768 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.663 | 13.663 | 13.663 | 0.0 | 92.59 Neigh | 0.5685 | 0.5685 | 0.5685 | 0.0 | 3.85 Comm | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.74 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37852 | 0.37852 | 0.37852 | 0.0 | 2.57 Other | | 0.03736 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269134 ave 269134 max 269134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269134 Ave neighs/atom = 67.2835 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.16941528521, Press = 549.662811407869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 155.17319 155.17319 -7.1215598 -7.1215598 313.97019 313.97019 534935.27 534935.27 379.48682 379.48682 9000 154.34477 154.34477 -5.8117538 -5.8117538 309.83365 309.83365 640255.54 640255.54 304.4872 304.4872 Loop time of 13.0544 on 1 procs for 1000 steps with 4000 atoms Performance: 6.618 ns/day, 3.626 hours/ns, 76.602 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.938 | 11.938 | 11.938 | 0.0 | 91.45 Neigh | 0.48273 | 0.48273 | 0.48273 | 0.0 | 3.70 Comm | 0.14735 | 0.14735 | 0.14735 | 0.0 | 1.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42919 | 0.42919 | 0.42919 | 0.0 | 3.29 Other | | 0.05718 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226234 ave 226234 max 226234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226234 Ave neighs/atom = 56.5585 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.197248751375, Press = 498.62170644108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 154.34477 154.34477 -5.8117538 -5.8117538 309.83365 309.83365 640255.54 640255.54 304.4872 304.4872 10000 158.05769 158.05769 -5.3494136 -5.3494136 316.12211 316.12211 764660.05 764660.05 251.19625 251.19625 Loop time of 10.5181 on 1 procs for 1000 steps with 4000 atoms Performance: 8.214 ns/day, 2.922 hours/ns, 95.074 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6974 | 9.6974 | 9.6974 | 0.0 | 92.20 Neigh | 0.43282 | 0.43282 | 0.43282 | 0.0 | 4.12 Comm | 0.05362 | 0.05362 | 0.05362 | 0.0 | 0.51 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.31771 | 0.31771 | 0.31771 | 0.0 | 3.02 Other | | 0.01647 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187736 ave 187736 max 187736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187736 Ave neighs/atom = 46.934 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.211050842438, Press = 455.755747981131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 158.05769 158.05769 -5.3494136 -5.3494136 316.12211 316.12211 764660.05 764660.05 251.19625 251.19625 11000 157.99709 157.99709 -3.8520519 -3.8520519 313.10814 313.10814 910127.61 910127.61 211.33367 211.33367 Loop time of 9.27582 on 1 procs for 1000 steps with 4000 atoms Performance: 9.315 ns/day, 2.577 hours/ns, 107.807 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.306 | 8.306 | 8.306 | 0.0 | 89.55 Neigh | 0.3984 | 0.3984 | 0.3984 | 0.0 | 4.30 Comm | 0.091537 | 0.091537 | 0.091537 | 0.0 | 0.99 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46382 | 0.46382 | 0.46382 | 0.0 | 5.00 Other | | 0.016 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156814 ave 156814 max 156814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156814 Ave neighs/atom = 39.2035 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.255491960258, Press = 418.655635513799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 157.99709 157.99709 -3.8520519 -3.8520519 313.10814 313.10814 910127.61 910127.61 211.33367 211.33367 12000 158.95973 158.95973 -3.8866624 -3.8866624 315.03738 315.03738 1080291.3 1080291.3 170.51784 170.51784 Loop time of 8.52606 on 1 procs for 1000 steps with 4000 atoms Performance: 10.134 ns/day, 2.368 hours/ns, 117.287 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.449 | 7.449 | 7.449 | 0.0 | 87.37 Neigh | 0.48777 | 0.48777 | 0.48777 | 0.0 | 5.72 Comm | 0.071006 | 0.071006 | 0.071006 | 0.0 | 0.83 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.48224 | 0.48224 | 0.48224 | 0.0 | 5.66 Other | | 0.03605 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3859 ave 3859 max 3859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132372 ave 132372 max 132372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132372 Ave neighs/atom = 33.093 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.294798925254, Press = 386.30273734582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 158.95973 158.95973 -3.8866624 -3.8866624 315.03738 315.03738 1080291.3 1080291.3 170.51784 170.51784 13000 159.65593 159.65593 -3.2247526 -3.2247526 315.10372 315.10372 1279601.5 1279601.5 142.3935 142.3935 Loop time of 7.53245 on 1 procs for 1000 steps with 4000 atoms Performance: 11.470 ns/day, 2.092 hours/ns, 132.759 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5862 | 6.5862 | 6.5862 | 0.0 | 87.44 Neigh | 0.37527 | 0.37527 | 0.37527 | 0.0 | 4.98 Comm | 0.048267 | 0.048267 | 0.048267 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46694 | 0.46694 | 0.46694 | 0.0 | 6.20 Other | | 0.05575 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112590 ave 112590 max 112590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112590 Ave neighs/atom = 28.1475 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221257649923, Press = 357.983716472664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 159.65593 159.65593 -3.2247526 -3.2247526 315.10372 315.10372 1279601.5 1279601.5 142.3935 142.3935 14000 158.11785 158.11785 -2.8076659 -2.8076659 311.32132 311.32132 1512546.6 1512546.6 118.81406 118.81406 Loop time of 6.24942 on 1 procs for 1000 steps with 4000 atoms Performance: 13.825 ns/day, 1.736 hours/ns, 160.015 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4843 | 5.4843 | 5.4843 | 0.0 | 87.76 Neigh | 0.35683 | 0.35683 | 0.35683 | 0.0 | 5.71 Comm | 0.026818 | 0.026818 | 0.026818 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35575 | 0.35575 | 0.35575 | 0.0 | 5.69 Other | | 0.02568 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94864 ave 94864 max 94864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94864 Ave neighs/atom = 23.716 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.040205659336, Press = 332.983865479262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 158.11785 158.11785 -2.8076659 -2.8076659 311.32132 311.32132 1512546.6 1512546.6 118.81406 118.81406 15000 158.87267 158.87267 -2.5562214 -2.5562214 312.29513 312.29513 1785414.1 1785414.1 98.924589 98.924589 Loop time of 5.50751 on 1 procs for 1000 steps with 4000 atoms Performance: 15.688 ns/day, 1.530 hours/ns, 181.570 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6226 | 4.6226 | 4.6226 | 0.0 | 83.93 Neigh | 0.30789 | 0.30789 | 0.30789 | 0.0 | 5.59 Comm | 0.065057 | 0.065057 | 0.065057 | 0.0 | 1.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45674 | 0.45674 | 0.45674 | 0.0 | 8.29 Other | | 0.05518 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80706 ave 80706 max 80706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80706 Ave neighs/atom = 20.1765 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.86644611916, Press = 310.859365723883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 158.87267 158.87267 -2.5562214 -2.5562214 312.29513 312.29513 1785414.1 1785414.1 98.924589 98.924589 16000 158.72025 158.72025 -1.9805593 -1.9805593 310.88662 310.88662 2104965.5 2104965.5 83.848275 83.848275 Loop time of 4.78615 on 1 procs for 1000 steps with 4000 atoms Performance: 18.052 ns/day, 1.329 hours/ns, 208.936 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0666 | 4.0666 | 4.0666 | 0.0 | 84.97 Neigh | 0.24233 | 0.24233 | 0.24233 | 0.0 | 5.06 Comm | 0.084726 | 0.084726 | 0.084726 | 0.0 | 1.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33676 | 0.33676 | 0.33676 | 0.0 | 7.04 Other | | 0.05566 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69034 ave 69034 max 69034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69034 Ave neighs/atom = 17.2585 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.741610760285, Press = 291.15525388063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.17 | 13.17 | 13.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 158.72025 158.72025 -1.9805593 -1.9805593 310.88662 310.88662 2104965.5 2104965.5 83.848275 83.848275 17000 159.80253 159.80253 -1.4063488 -1.4063488 311.8695 311.8695 2480988.6 2480988.6 72.11978 72.11978 Loop time of 4.2202 on 1 procs for 1000 steps with 4000 atoms Performance: 20.473 ns/day, 1.172 hours/ns, 236.955 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5159 | 3.5159 | 3.5159 | 0.0 | 83.31 Neigh | 0.25016 | 0.25016 | 0.25016 | 0.0 | 5.93 Comm | 0.023206 | 0.023206 | 0.023206 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37604 | 0.37604 | 0.37604 | 0.0 | 8.91 Other | | 0.0549 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58208 ave 58208 max 58208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58208 Ave neighs/atom = 14.552 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.781985666372, Press = 273.562087469199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 159.80253 159.80253 -1.4063488 -1.4063488 311.8695 311.8695 2480988.6 2480988.6 72.11978 72.11978 18000 161.02142 161.02142 -1.4424066 -1.4424066 314.29728 314.29728 2922297.2 2922297.2 60.818603 60.818603 Loop time of 4.25697 on 1 procs for 1000 steps with 4000 atoms Performance: 20.296 ns/day, 1.182 hours/ns, 234.909 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5439 | 3.5439 | 3.5439 | 0.0 | 83.25 Neigh | 0.2009 | 0.2009 | 0.2009 | 0.0 | 4.72 Comm | 0.06211 | 0.06211 | 0.06211 | 0.0 | 1.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4155 | 0.4155 | 0.4155 | 0.0 | 9.76 Other | | 0.03458 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2597 ave 2597 max 2597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48762 ave 48762 max 48762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48762 Ave neighs/atom = 12.1905 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.813534837196, Press = 257.735025963802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.19 | 13.19 | 13.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 161.02142 161.02142 -1.4424066 -1.4424066 314.29728 314.29728 2922297.2 2922297.2 60.818603 60.818603 19000 160.46669 160.46669 -1.2054849 -1.2054849 312.76579 312.76579 3438613.6 3438613.6 50.927977 50.927977 Loop time of 3.64648 on 1 procs for 1000 steps with 4000 atoms Performance: 23.694 ns/day, 1.013 hours/ns, 274.237 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7995 | 2.7995 | 2.7995 | 0.0 | 76.77 Neigh | 0.23024 | 0.23024 | 0.23024 | 0.0 | 6.31 Comm | 0.061226 | 0.061226 | 0.061226 | 0.0 | 1.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50107 | 0.50107 | 0.50107 | 0.0 | 13.74 Other | | 0.05435 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2422 ave 2422 max 2422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42120 ave 42120 max 42120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42120 Ave neighs/atom = 10.53 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.816212958706, Press = 243.419262033987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.2 | 13.2 | 13.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 160.46669 160.46669 -1.2054849 -1.2054849 312.76579 312.76579 3438613.6 3438613.6 50.927977 50.927977 20000 162.69777 162.69777 -0.8571642 -0.8571642 316.40811 316.40811 4040659 4040659 44.163339 44.163339 Loop time of 3.23286 on 1 procs for 1000 steps with 4000 atoms Performance: 26.726 ns/day, 0.898 hours/ns, 309.324 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5487 | 2.5487 | 2.5487 | 0.0 | 78.84 Neigh | 0.18193 | 0.18193 | 0.18193 | 0.0 | 5.63 Comm | 0.040063 | 0.040063 | 0.040063 | 0.0 | 1.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40766 | 0.40766 | 0.40766 | 0.0 | 12.61 Other | | 0.05448 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35598 ave 35598 max 35598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35598 Ave neighs/atom = 8.8995 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801322195621, Press = 230.417041955468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 162.69777 162.69777 -0.8571642 -0.8571642 316.40811 316.40811 4040659 4040659 44.163339 44.163339 21000 158.07637 158.07637 -0.7032719 -0.7032719 307.16998 307.16998 4749512.7 4749512.7 36.476472 36.476472 Loop time of 3.08718 on 1 procs for 1000 steps with 4000 atoms Performance: 27.987 ns/day, 0.858 hours/ns, 323.921 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5219 | 2.5219 | 2.5219 | 0.0 | 81.69 Neigh | 0.19794 | 0.19794 | 0.19794 | 0.0 | 6.41 Comm | 0.038976 | 0.038976 | 0.038976 | 0.0 | 1.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29455 | 0.29455 | 0.29455 | 0.0 | 9.54 Other | | 0.03382 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2083 ave 2083 max 2083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30184 ave 30184 max 30184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30184 Ave neighs/atom = 7.546 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.841813141383, Press = 218.605580423703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.23 | 13.23 | 13.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 158.07637 158.07637 -0.7032719 -0.7032719 307.16998 307.16998 4749512.7 4749512.7 36.476472 36.476472 22000 156.48364 156.48364 -0.47902182 -0.47902182 303.65492 303.65492 5575335.7 5575335.7 30.762361 30.762361 Loop time of 2.95955 on 1 procs for 1000 steps with 4000 atoms Performance: 29.194 ns/day, 0.822 hours/ns, 337.889 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3583 | 2.3583 | 2.3583 | 0.0 | 79.68 Neigh | 0.146 | 0.146 | 0.146 | 0.0 | 4.93 Comm | 0.037589 | 0.037589 | 0.037589 | 0.0 | 1.27 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.32382 | 0.32382 | 0.32382 | 0.0 | 10.94 Other | | 0.0938 | | | 3.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1992 ave 1992 max 1992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25530 ave 25530 max 25530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25530 Ave neighs/atom = 6.3825 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.750337955382, Press = 207.808057608857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 156.48364 156.48364 -0.47902182 -0.47902182 303.65492 303.65492 5575335.7 5575335.7 30.762361 30.762361 23000 160.91212 160.91212 -0.63239461 -0.63239461 312.51882 312.51882 6541358.8 6541358.8 26.653282 26.653282 Loop time of 2.4493 on 1 procs for 1000 steps with 4000 atoms Performance: 35.275 ns/day, 0.680 hours/ns, 408.280 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8837 | 1.8837 | 1.8837 | 0.0 | 76.91 Neigh | 0.18338 | 0.18338 | 0.18338 | 0.0 | 7.49 Comm | 0.017042 | 0.017042 | 0.017042 | 0.0 | 0.70 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35186 | 0.35186 | 0.35186 | 0.0 | 14.37 Other | | 0.01329 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1884 ave 1884 max 1884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21556 ave 21556 max 21556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21556 Ave neighs/atom = 5.389 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.731384535549, Press = 197.925307507256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 160.91212 160.91212 -0.63239461 -0.63239461 312.51882 312.51882 6541358.8 6541358.8 26.653282 26.653282 24000 161.52033 161.52033 -0.54625197 -0.54625197 313.52879 313.52879 7678829.9 7678829.9 22.721898 22.721898 Loop time of 2.00687 on 1 procs for 1000 steps with 4000 atoms Performance: 43.052 ns/day, 0.557 hours/ns, 498.288 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4355 | 1.4355 | 1.4355 | 0.0 | 71.53 Neigh | 0.097257 | 0.097257 | 0.097257 | 0.0 | 4.85 Comm | 0.076678 | 0.076678 | 0.076678 | 0.0 | 3.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36377 | 0.36377 | 0.36377 | 0.0 | 18.13 Other | | 0.03368 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1817 ave 1817 max 1817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18590 ave 18590 max 18590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18590 Ave neighs/atom = 4.6475 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.797022577188, Press = 188.86097273791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 161.52033 161.52033 -0.54625197 -0.54625197 313.52879 313.52879 7678829.9 7678829.9 22.721898 22.721898 25000 163.07066 163.07066 -0.34515854 -0.34515854 316.13898 316.13898 9004698.6 9004698.6 19.557033 19.557033 Loop time of 2.21272 on 1 procs for 1000 steps with 4000 atoms Performance: 39.047 ns/day, 0.615 hours/ns, 451.932 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4978 | 1.4978 | 1.4978 | 0.0 | 67.69 Neigh | 0.17633 | 0.17633 | 0.17633 | 0.0 | 7.97 Comm | 0.036009 | 0.036009 | 0.036009 | 0.0 | 1.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46926 | 0.46926 | 0.46926 | 0.0 | 21.21 Other | | 0.03324 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1674 ave 1674 max 1674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15946 ave 15946 max 15946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15946 Ave neighs/atom = 3.9865 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.814717345036, Press = 180.50979329023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 163.07066 163.07066 -0.34515854 -0.34515854 316.13898 316.13898 9004698.6 9004698.6 19.557033 19.557033 26000 159.23563 159.23563 -0.39182768 -0.39182768 308.81014 308.81014 10558513 10558513 16.30225 16.30225 Loop time of 2.0984 on 1 procs for 1000 steps with 4000 atoms Performance: 41.174 ns/day, 0.583 hours/ns, 476.554 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5017 | 1.5017 | 1.5017 | 0.0 | 71.56 Neigh | 0.21034 | 0.21034 | 0.21034 | 0.0 | 10.02 Comm | 0.035196 | 0.035196 | 0.035196 | 0.0 | 1.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33795 | 0.33795 | 0.33795 | 0.0 | 16.11 Other | | 0.01316 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1562 ave 1562 max 1562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13676 ave 13676 max 13676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13676 Ave neighs/atom = 3.419 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.846408691403, Press = 172.803597670405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 159.23563 159.23563 -0.39182768 -0.39182768 308.81014 308.81014 10558513 10558513 16.30225 16.30225 27000 159.4865 159.4865 -0.36826229 -0.36826229 309.24988 309.24988 12369983 12369983 13.856969 13.856969 Loop time of 1.80203 on 1 procs for 1000 steps with 4000 atoms Performance: 47.946 ns/day, 0.501 hours/ns, 554.931 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3171 | 1.3171 | 1.3171 | 0.0 | 73.09 Neigh | 0.095136 | 0.095136 | 0.095136 | 0.0 | 5.28 Comm | 0.034435 | 0.034435 | 0.034435 | 0.0 | 1.91 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34256 | 0.34256 | 0.34256 | 0.0 | 19.01 Other | | 0.01272 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1495 ave 1495 max 1495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11524 ave 11524 max 11524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11524 Ave neighs/atom = 2.881 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840998218023, Press = 165.673631552685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 159.4865 159.4865 -0.36826229 -0.36826229 309.24988 309.24988 12369983 12369983 13.856969 13.856969 28000 162.1224 162.1224 -0.37513802 -0.37513802 314.3625 314.3625 14487644 14487644 11.968127 11.968127 Loop time of 1.7346 on 1 procs for 1000 steps with 4000 atoms Performance: 49.810 ns/day, 0.482 hours/ns, 576.502 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0699 | 1.0699 | 1.0699 | 0.0 | 61.68 Neigh | 0.13669 | 0.13669 | 0.13669 | 0.0 | 7.88 Comm | 0.014422 | 0.014422 | 0.014422 | 0.0 | 0.83 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46017 | 0.46017 | 0.46017 | 0.0 | 26.53 Other | | 0.05334 | | | 3.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1369 ave 1369 max 1369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10116 ave 10116 max 10116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10116 Ave neighs/atom = 2.529 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.862125304327, Press = 159.064345563928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 162.1224 162.1224 -0.37513802 -0.37513802 314.3625 314.3625 14487644 14487644 11.968127 11.968127 29000 162.73795 162.73795 -0.11531108 -0.11531108 315.05067 315.05067 16961232 16961232 10.367066 10.367066 Loop time of 1.71211 on 1 procs for 1000 steps with 4000 atoms Performance: 50.464 ns/day, 0.476 hours/ns, 584.075 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2418 | 1.2418 | 1.2418 | 0.0 | 72.53 Neigh | 0.11188 | 0.11188 | 0.11188 | 0.0 | 6.53 Comm | 0.033061 | 0.033061 | 0.033061 | 0.0 | 1.93 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29272 | 0.29272 | 0.29272 | 0.0 | 17.10 Other | | 0.03262 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1266 ave 1266 max 1266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8494 ave 8494 max 8494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8494 Ave neighs/atom = 2.1235 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.872104562166, Press = 152.923823610581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.46 | 13.46 | 13.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 162.73795 162.73795 -0.11531108 -0.11531108 315.05067 315.05067 16961232 16961232 10.367066 10.367066 30000 161.33046 161.33046 -0.24342594 -0.24342594 312.57564 312.57564 19852821 19852821 8.6856981 8.6856981 Loop time of 1.47636 on 1 procs for 1000 steps with 4000 atoms Performance: 58.522 ns/day, 0.410 hours/ns, 677.339 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93674 | 0.93674 | 0.93674 | 0.0 | 63.45 Neigh | 0.086998 | 0.086998 | 0.086998 | 0.0 | 5.89 Comm | 0.032232 | 0.032232 | 0.032232 | 0.0 | 2.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36863 | 0.36863 | 0.36863 | 0.0 | 24.97 Other | | 0.05173 | | | 3.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7310 ave 7310 max 7310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7310 Ave neighs/atom = 1.8275 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879764201842, Press = 147.208125561637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.51 | 13.51 | 13.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 161.33046 161.33046 -0.24342594 -0.24342594 312.57564 312.57564 19852821 19852821 8.6856981 8.6856981 31000 160.97531 160.97531 -0.21717744 -0.21717744 311.83781 311.83781 23227738 23227738 7.4279153 7.4279153 Loop time of 1.53928 on 1 procs for 1000 steps with 4000 atoms Performance: 56.130 ns/day, 0.428 hours/ns, 649.652 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0084 | 1.0084 | 1.0084 | 0.0 | 65.51 Neigh | 0.09025 | 0.09025 | 0.09025 | 0.0 | 5.86 Comm | 0.032573 | 0.032573 | 0.032573 | 0.0 | 2.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37545 | 0.37545 | 0.37545 | 0.0 | 24.39 Other | | 0.03261 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6184 ave 6184 max 6184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6184 Ave neighs/atom = 1.546 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.891807811275, Press = 141.877384215774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 160.97531 160.97531 -0.21717744 -0.21717744 311.83781 311.83781 23227738 23227738 7.4279153 7.4279153 32000 162.67434 162.67434 0.027301676 0.027301676 314.65172 314.65172 27159614 27159614 6.4766214 6.4766214 Loop time of 1.52896 on 1 procs for 1000 steps with 4000 atoms Performance: 56.509 ns/day, 0.425 hours/ns, 654.039 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88182 | 0.88182 | 0.88182 | 0.0 | 57.67 Neigh | 0.090445 | 0.090445 | 0.090445 | 0.0 | 5.92 Comm | 0.01185 | 0.01185 | 0.01185 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49234 | 0.49234 | 0.49234 | 0.0 | 32.20 Other | | 0.05247 | | | 3.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1085 ave 1085 max 1085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5270 ave 5270 max 5270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5270 Ave neighs/atom = 1.3175 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.85430083372, Press = 136.895823653124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.65 | 13.65 | 13.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 162.67434 162.67434 0.027301676 0.027301676 314.65172 314.65172 27159614 27159614 6.4766214 6.4766214 33000 164.09249 164.09249 -0.10615828 -0.10615828 317.65341 317.65341 31757215 31757215 5.5372086 5.5372086 Loop time of 1.24638 on 1 procs for 1000 steps with 4000 atoms Performance: 69.321 ns/day, 0.346 hours/ns, 802.321 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83628 | 0.83628 | 0.83628 | 0.0 | 67.10 Neigh | 0.091579 | 0.091579 | 0.091579 | 0.0 | 7.35 Comm | 0.012017 | 0.012017 | 0.012017 | 0.0 | 0.96 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29407 | 0.29407 | 0.29407 | 0.0 | 23.59 Other | | 0.0124 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1028 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4462 Ave neighs/atom = 1.1155 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.855334780112, Press = 132.233857521945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.74 | 13.74 | 13.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 164.09249 164.09249 -0.10615828 -0.10615828 317.65341 317.65341 31757215 31757215 5.5372086 5.5372086 34000 156.03584 156.03584 -0.024874845 -0.024874845 301.91003 301.91003 37123031 37123031 4.5170005 4.5170005 Loop time of 1.46171 on 1 procs for 1000 steps with 4000 atoms Performance: 59.109 ns/day, 0.406 hours/ns, 684.129 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82216 | 0.82216 | 0.82216 | 0.0 | 56.25 Neigh | 0.20218 | 0.20218 | 0.20218 | 0.0 | 13.83 Comm | 0.031094 | 0.031094 | 0.031094 | 0.0 | 2.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39431 | 0.39431 | 0.39431 | 0.0 | 26.98 Other | | 0.01194 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 970 ave 970 max 970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3960 ave 3960 max 3960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3960 Ave neighs/atom = 0.99 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.831131999505, Press = 127.862799808077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.82 | 13.82 | 13.82 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 156.03584 156.03584 -0.024874845 -0.024874845 301.91003 301.91003 37123031 37123031 4.5170005 4.5170005 35000 161.37098 161.37098 -0.068644748 -0.068644748 312.3159 312.3159 43368879 43368879 3.9885084 3.9885084 Loop time of 1.36759 on 1 procs for 1000 steps with 4000 atoms Performance: 63.177 ns/day, 0.380 hours/ns, 731.215 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79854 | 0.79854 | 0.79854 | 0.0 | 58.39 Neigh | 0.14723 | 0.14723 | 0.14723 | 0.0 | 10.77 Comm | 0.030745 | 0.030745 | 0.030745 | 0.0 | 2.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35946 | 0.35946 | 0.35946 | 0.0 | 26.28 Other | | 0.03158 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3408 Ave neighs/atom = 0.852 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804223894402, Press = 123.757864700953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.93 | 13.93 | 13.93 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 161.37098 161.37098 -0.068644748 -0.068644748 312.3159 312.3159 43368879 43368879 3.9885084 3.9885084 36000 161.85086 161.85086 -0.10281843 -0.10281843 313.31038 313.31038 50689150 50689150 3.4158736 3.4158736 Loop time of 1.26214 on 1 procs for 1000 steps with 4000 atoms Performance: 68.455 ns/day, 0.351 hours/ns, 792.303 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73985 | 0.73985 | 0.73985 | 0.0 | 58.62 Neigh | 0.11537 | 0.11537 | 0.11537 | 0.0 | 9.14 Comm | 0.030806 | 0.030806 | 0.030806 | 0.0 | 2.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36431 | 0.36431 | 0.36431 | 0.0 | 28.86 Other | | 0.01178 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2932 ave 2932 max 2932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2932 Ave neighs/atom = 0.733 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.829153302815, Press = 119.897525449219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 161.85086 161.85086 -0.10281843 -0.10281843 313.31038 313.31038 50689150 50689150 3.4158736 3.4158736 37000 162.23226 162.23226 -0.10432715 -0.10432715 314.05114 314.05114 59215913 59215913 2.9247817 2.9247817 Loop time of 1.22632 on 1 procs for 1000 steps with 4000 atoms Performance: 70.455 ns/day, 0.341 hours/ns, 815.447 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66281 | 0.66281 | 0.66281 | 0.0 | 54.05 Neigh | 0.12687 | 0.12687 | 0.12687 | 0.0 | 10.35 Comm | 0.010608 | 0.010608 | 0.010608 | 0.0 | 0.87 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39418 | 0.39418 | 0.39418 | 0.0 | 32.14 Other | | 0.03183 | | | 2.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2486 ave 2486 max 2486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2486 Ave neighs/atom = 0.6215 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.826745246075, Press = 116.26081148847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.21 | 14.21 | 14.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 162.23226 162.23226 -0.10432715 -0.10432715 314.05114 314.05114 59215913 59215913 2.9247817 2.9247817 38000 163.57118 163.57118 -0.065914107 -0.065914107 316.56705 316.56705 69160811 69160811 2.5293764 2.5293764 Loop time of 1.33196 on 1 procs for 1000 steps with 4000 atoms Performance: 64.867 ns/day, 0.370 hours/ns, 750.773 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68941 | 0.68941 | 0.68941 | 0.0 | 51.76 Neigh | 0.13268 | 0.13268 | 0.13268 | 0.0 | 9.96 Comm | 0.011093 | 0.011093 | 0.011093 | 0.0 | 0.83 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44661 | 0.44661 | 0.44661 | 0.0 | 33.53 Other | | 0.05213 | | | 3.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 805 ave 805 max 805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2078 ave 2078 max 2078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2078 Ave neighs/atom = 0.5195 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837682392173, Press = 112.830125799909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.36 | 14.36 | 14.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 163.57118 163.57118 -0.065914107 -0.065914107 316.56705 316.56705 69160811 69160811 2.5293764 2.5293764 39000 158.06962 158.06962 -0.063383462 -0.063383462 305.91902 305.91902 80763438 80763438 2.091341 2.091341 Loop time of 1.19209 on 1 procs for 1000 steps with 4000 atoms Performance: 72.478 ns/day, 0.331 hours/ns, 838.862 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56614 | 0.56614 | 0.56614 | 0.0 | 47.49 Neigh | 0.15869 | 0.15869 | 0.15869 | 0.0 | 13.31 Comm | 0.01008 | 0.01008 | 0.01008 | 0.0 | 0.85 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.37554 | 0.37554 | 0.37554 | 0.0 | 31.50 Other | | 0.08159 | | | 6.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 755 ave 755 max 755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1796 Ave neighs/atom = 0.449 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 80763437.5724949 A^3 has become larger than 75669835.9948081 A^3. Aborting calculation. Total wall time: 0:06:40