# 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 ${latticeconst_converted} lattice fcc 4.22968083620071 Lattice spacing in x,y,z = 4.22968 4.22968 4.22968 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2968 42.2968 42.2968) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0110509 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_004 pair_coeff * * Ne #=== END kim_interactions ==================================== 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 61.9658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.394 ns/day, 17.213 hours/ns, 16.138 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.659 | 59.659 | 59.659 | 0.0 | 96.28 Neigh | 1.6555 | 1.6555 | 1.6555 | 0.0 | 2.67 Comm | 0.28083 | 0.28083 | 0.28083 | 0.0 | 0.45 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.32876 | 0.32876 | 0.32876 | 0.0 | 0.53 Other | | 0.04133 | | | 0.07 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 143.875 143.875 -19.10133 -19.10133 315.28875 315.28875 112088.45 112088.45 4606.9048 4606.9048 2000 142.3312 142.3312 -20.582637 -20.582637 315.16786 315.16786 152258.71 152258.71 2310.1675 2310.1675 Loop time of 39.2256 on 1 procs for 1000 steps with 4000 atoms Performance: 2.203 ns/day, 10.896 hours/ns, 25.494 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.675 | 37.675 | 37.675 | 0.0 | 96.05 Neigh | 1.1486 | 1.1486 | 1.1486 | 0.0 | 2.93 Comm | 0.10443 | 0.10443 | 0.10443 | 0.0 | 0.27 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.26717 | 0.26717 | 0.26717 | 0.0 | 0.68 Other | | 0.03008 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9244 ave 9244 max 9244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 945078 ave 945078 max 945078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945078 Ave neighs/atom = 236.269 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 142.3312 142.3312 -20.582637 -20.582637 315.16786 315.16786 152258.71 152258.71 2310.1675 2310.1675 3000 144.35788 144.35788 -16.770424 -16.770424 311.71363 311.71363 196019.38 196019.38 1488.4941 1488.4941 Loop time of 35.8085 on 1 procs for 1000 steps with 4000 atoms Performance: 2.413 ns/day, 9.947 hours/ns, 27.926 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.251 | 34.251 | 34.251 | 0.0 | 95.65 Neigh | 1.0601 | 1.0601 | 1.0601 | 0.0 | 2.96 Comm | 0.11146 | 0.11146 | 0.11146 | 0.0 | 0.31 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.34283 | 0.34283 | 0.34283 | 0.0 | 0.96 Other | | 0.04265 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 738298 ave 738298 max 738298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738298 Ave neighs/atom = 184.575 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 144.35788 144.35788 -16.770424 -16.770424 311.71363 311.71363 196019.38 196019.38 1488.4941 1488.4941 4000 147.7132 147.7132 -13.819588 -13.819588 312.49614 312.49614 245562.1 245562.1 1055.5109 1055.5109 Loop time of 24.7103 on 1 procs for 1000 steps with 4000 atoms Performance: 3.497 ns/day, 6.864 hours/ns, 40.469 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.578 | 23.578 | 23.578 | 0.0 | 95.42 Neigh | 0.74577 | 0.74577 | 0.74577 | 0.0 | 3.02 Comm | 0.085045 | 0.085045 | 0.085045 | 0.0 | 0.34 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.26487 | 0.26487 | 0.26487 | 0.0 | 1.07 Other | | 0.0364 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7366 ave 7366 max 7366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586278 ave 586278 max 586278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586278 Ave neighs/atom = 146.57 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 147.7132 147.7132 -13.819588 -13.819588 312.49614 312.49614 245562.1 245562.1 1055.5109 1055.5109 5000 151.32009 151.32009 -11.131851 -11.131851 314.2743 314.2743 302328.97 302328.97 786.36806 786.36806 Loop time of 21.5587 on 1 procs for 1000 steps with 4000 atoms Performance: 4.008 ns/day, 5.989 hours/ns, 46.385 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.285 | 20.285 | 20.285 | 0.0 | 94.09 Neigh | 0.84936 | 0.84936 | 0.84936 | 0.0 | 3.94 Comm | 0.11314 | 0.11314 | 0.11314 | 0.0 | 0.52 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28761 | 0.28761 | 0.28761 | 0.0 | 1.33 Other | | 0.02385 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6699 ave 6699 max 6699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475180 ave 475180 max 475180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475180 Ave neighs/atom = 118.795 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.148418870477, Press = 779.702914913533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 151.32009 151.32009 -11.131851 -11.131851 314.2743 314.2743 302328.97 302328.97 786.36806 786.36806 6000 153.31163 153.31163 -10.224182 -10.224182 316.37113 316.37113 368099.28 368099.28 596.82858 596.82858 Loop time of 28.8816 on 1 procs for 1000 steps with 4000 atoms Performance: 2.992 ns/day, 8.023 hours/ns, 34.624 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.112 | 27.112 | 27.112 | 0.0 | 93.87 Neigh | 0.97161 | 0.97161 | 0.97161 | 0.0 | 3.36 Comm | 0.098385 | 0.098385 | 0.098385 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.6048 | 0.6048 | 0.6048 | 0.0 | 2.09 Other | | 0.09438 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6210 ave 6210 max 6210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390940 ave 390940 max 390940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390940 Ave neighs/atom = 97.735 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.286600704028, Press = 685.4059249198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 153.31163 153.31163 -10.224182 -10.224182 316.37113 316.37113 368099.28 368099.28 596.82858 596.82858 7000 154.94764 154.94764 -8.8860978 -8.8860978 316.94747 316.94747 444868.98 444868.98 468.51896 468.51896 Loop time of 12.8852 on 1 procs for 1000 steps with 4000 atoms Performance: 6.705 ns/day, 3.579 hours/ns, 77.609 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.091 | 12.091 | 12.091 | 0.0 | 93.84 Neigh | 0.46085 | 0.46085 | 0.46085 | 0.0 | 3.58 Comm | 0.06979 | 0.06979 | 0.06979 | 0.0 | 0.54 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.22826 | 0.22826 | 0.22826 | 0.0 | 1.77 Other | | 0.03497 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322796 ave 322796 max 322796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322796 Ave neighs/atom = 80.699 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.123664216215, Press = 610.25024614963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 154.94764 154.94764 -8.8860978 -8.8860978 316.94747 316.94747 444868.98 444868.98 468.51896 468.51896 8000 155.17319 155.17319 -7.1215598 -7.1215598 313.97019 313.97019 534935.27 534935.27 379.48682 379.48682 Loop time of 12.927 on 1 procs for 1000 steps with 4000 atoms Performance: 6.684 ns/day, 3.591 hours/ns, 77.358 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.939 | 11.939 | 11.939 | 0.0 | 92.36 Neigh | 0.50335 | 0.50335 | 0.50335 | 0.0 | 3.89 Comm | 0.088482 | 0.088482 | 0.088482 | 0.0 | 0.68 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.37495 | 0.37495 | 0.37495 | 0.0 | 2.90 Other | | 0.02141 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269134 ave 269134 max 269134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269134 Ave neighs/atom = 67.2835 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.16941528521, Press = 549.662811407869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 155.17319 155.17319 -7.1215598 -7.1215598 313.97019 313.97019 534935.27 534935.27 379.48682 379.48682 9000 154.34477 154.34477 -5.8117538 -5.8117538 309.83365 309.83365 640255.54 640255.54 304.4872 304.4872 Loop time of 9.63336 on 1 procs for 1000 steps with 4000 atoms Performance: 8.969 ns/day, 2.676 hours/ns, 103.806 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9347 | 8.9347 | 8.9347 | 0.0 | 92.75 Neigh | 0.3501 | 0.3501 | 0.3501 | 0.0 | 3.63 Comm | 0.049974 | 0.049974 | 0.049974 | 0.0 | 0.52 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27632 | 0.27632 | 0.27632 | 0.0 | 2.87 Other | | 0.0222 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226234 ave 226234 max 226234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226234 Ave neighs/atom = 56.5585 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.197248751375, Press = 498.62170644108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 154.34477 154.34477 -5.8117538 -5.8117538 309.83365 309.83365 640255.54 640255.54 304.4872 304.4872 10000 158.05769 158.05769 -5.3494136 -5.3494136 316.12211 316.12211 764660.05 764660.05 251.19625 251.19625 Loop time of 12.8406 on 1 procs for 1000 steps with 4000 atoms Performance: 6.729 ns/day, 3.567 hours/ns, 77.878 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.712 | 11.712 | 11.712 | 0.0 | 91.21 Neigh | 0.51216 | 0.51216 | 0.51216 | 0.0 | 3.99 Comm | 0.085112 | 0.085112 | 0.085112 | 0.0 | 0.66 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.50119 | 0.50119 | 0.50119 | 0.0 | 3.90 Other | | 0.03003 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187736 ave 187736 max 187736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187736 Ave neighs/atom = 46.934 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.211050842438, Press = 455.755747981131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 158.05769 158.05769 -5.3494136 -5.3494136 316.12211 316.12211 764660.05 764660.05 251.19625 251.19625 11000 157.99709 157.99709 -3.8520519 -3.8520519 313.10814 313.10814 910127.61 910127.61 211.33367 211.33367 Loop time of 7.07997 on 1 procs for 1000 steps with 4000 atoms Performance: 12.203 ns/day, 1.967 hours/ns, 141.243 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3055 | 6.3055 | 6.3055 | 0.0 | 89.06 Neigh | 0.31923 | 0.31923 | 0.31923 | 0.0 | 4.51 Comm | 0.082582 | 0.082582 | 0.082582 | 0.0 | 1.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.35192 | 0.35192 | 0.35192 | 0.0 | 4.97 Other | | 0.02073 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156814 ave 156814 max 156814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156814 Ave neighs/atom = 39.2035 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.255491960258, Press = 418.655635513799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 157.99709 157.99709 -3.8520519 -3.8520519 313.10814 313.10814 910127.61 910127.61 211.33367 211.33367 12000 158.95973 158.95973 -3.8866624 -3.8866624 315.03738 315.03738 1080291.3 1080291.3 170.51784 170.51784 Loop time of 6.25093 on 1 procs for 1000 steps with 4000 atoms Performance: 13.822 ns/day, 1.736 hours/ns, 159.976 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5649 | 5.5649 | 5.5649 | 0.0 | 89.03 Neigh | 0.28611 | 0.28611 | 0.28611 | 0.0 | 4.58 Comm | 0.067885 | 0.067885 | 0.067885 | 0.0 | 1.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31108 | 0.31108 | 0.31108 | 0.0 | 4.98 Other | | 0.02091 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3859 ave 3859 max 3859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132372 ave 132372 max 132372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132372 Ave neighs/atom = 33.093 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.294798925254, Press = 386.30273734582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 158.95973 158.95973 -3.8866624 -3.8866624 315.03738 315.03738 1080291.3 1080291.3 170.51784 170.51784 13000 159.65593 159.65593 -3.2247526 -3.2247526 315.10372 315.10372 1279601.5 1279601.5 142.3935 142.3935 Loop time of 7.60186 on 1 procs for 1000 steps with 4000 atoms Performance: 11.366 ns/day, 2.112 hours/ns, 131.547 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7066 | 6.7066 | 6.7066 | 0.0 | 88.22 Neigh | 0.41328 | 0.41328 | 0.41328 | 0.0 | 5.44 Comm | 0.057493 | 0.057493 | 0.057493 | 0.0 | 0.76 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38574 | 0.38574 | 0.38574 | 0.0 | 5.07 Other | | 0.03877 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112590 ave 112590 max 112590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112590 Ave neighs/atom = 28.1475 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221257649923, Press = 357.983716472664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 159.65593 159.65593 -3.2247526 -3.2247526 315.10372 315.10372 1279601.5 1279601.5 142.3935 142.3935 14000 158.11785 158.11785 -2.8076659 -2.8076659 311.32132 311.32132 1512546.6 1512546.6 118.81406 118.81406 Loop time of 4.75886 on 1 procs for 1000 steps with 4000 atoms Performance: 18.156 ns/day, 1.322 hours/ns, 210.134 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1268 | 4.1268 | 4.1268 | 0.0 | 86.72 Neigh | 0.25127 | 0.25127 | 0.25127 | 0.0 | 5.28 Comm | 0.037611 | 0.037611 | 0.037611 | 0.0 | 0.79 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.30886 | 0.30886 | 0.30886 | 0.0 | 6.49 Other | | 0.03427 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94864 ave 94864 max 94864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94864 Ave neighs/atom = 23.716 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.040205659336, Press = 332.983865479262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 158.11785 158.11785 -2.8076659 -2.8076659 311.32132 311.32132 1512546.6 1512546.6 118.81406 118.81406 15000 158.87267 158.87267 -2.5562214 -2.5562214 312.29513 312.29513 1785414.1 1785414.1 98.924589 98.924589 Loop time of 4.15617 on 1 procs for 1000 steps with 4000 atoms Performance: 20.788 ns/day, 1.154 hours/ns, 240.606 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5427 | 3.5427 | 3.5427 | 0.0 | 85.24 Neigh | 0.21147 | 0.21147 | 0.21147 | 0.0 | 5.09 Comm | 0.06142 | 0.06142 | 0.06142 | 0.0 | 1.48 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32032 | 0.32032 | 0.32032 | 0.0 | 7.71 Other | | 0.02025 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80706 ave 80706 max 80706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80706 Ave neighs/atom = 20.1765 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.86644611916, Press = 310.859365723883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 158.87267 158.87267 -2.5562214 -2.5562214 312.29513 312.29513 1785414.1 1785414.1 98.924589 98.924589 16000 158.72025 158.72025 -1.9805593 -1.9805593 310.88662 310.88662 2104965.5 2104965.5 83.848275 83.848275 Loop time of 4.19887 on 1 procs for 1000 steps with 4000 atoms Performance: 20.577 ns/day, 1.166 hours/ns, 238.160 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5511 | 3.5511 | 3.5511 | 0.0 | 84.57 Neigh | 0.21554 | 0.21554 | 0.21554 | 0.0 | 5.13 Comm | 0.063982 | 0.063982 | 0.063982 | 0.0 | 1.52 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.34497 | 0.34497 | 0.34497 | 0.0 | 8.22 Other | | 0.02324 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69034 ave 69034 max 69034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69034 Ave neighs/atom = 17.2585 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.741610760285, Press = 291.15525388063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.17 | 13.17 | 13.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 158.72025 158.72025 -1.9805593 -1.9805593 310.88662 310.88662 2104965.5 2104965.5 83.848275 83.848275 17000 159.80253 159.80253 -1.4063488 -1.4063488 311.8695 311.8695 2480988.6 2480988.6 72.11978 72.11978 Loop time of 3.90729 on 1 procs for 1000 steps with 4000 atoms Performance: 22.112 ns/day, 1.085 hours/ns, 255.932 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2226 | 3.2226 | 3.2226 | 0.0 | 82.48 Neigh | 0.24074 | 0.24074 | 0.24074 | 0.0 | 6.16 Comm | 0.059546 | 0.059546 | 0.059546 | 0.0 | 1.52 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33663 | 0.33663 | 0.33663 | 0.0 | 8.62 Other | | 0.04775 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58208 ave 58208 max 58208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58208 Ave neighs/atom = 14.552 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.781985666372, Press = 273.562087469199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 159.80253 159.80253 -1.4063488 -1.4063488 311.8695 311.8695 2480988.6 2480988.6 72.11978 72.11978 18000 161.02142 161.02142 -1.4424066 -1.4424066 314.29728 314.29728 2922297.2 2922297.2 60.818603 60.818603 Loop time of 3.71853 on 1 procs for 1000 steps with 4000 atoms Performance: 23.235 ns/day, 1.033 hours/ns, 268.923 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0415 | 3.0415 | 3.0415 | 0.0 | 81.79 Neigh | 0.23593 | 0.23593 | 0.23593 | 0.0 | 6.34 Comm | 0.03103 | 0.03103 | 0.03103 | 0.0 | 0.83 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.38994 | 0.38994 | 0.38994 | 0.0 | 10.49 Other | | 0.02008 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2597 ave 2597 max 2597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48762 ave 48762 max 48762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48762 Ave neighs/atom = 12.1905 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.813534837196, Press = 257.735025963802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.19 | 13.19 | 13.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 161.02142 161.02142 -1.4424066 -1.4424066 314.29728 314.29728 2922297.2 2922297.2 60.818603 60.818603 19000 160.46669 160.46669 -1.2054849 -1.2054849 312.76579 312.76579 3438613.6 3438613.6 50.927977 50.927977 Loop time of 2.67072 on 1 procs for 1000 steps with 4000 atoms Performance: 32.351 ns/day, 0.742 hours/ns, 374.431 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1827 | 2.1827 | 2.1827 | 0.0 | 81.73 Neigh | 0.15732 | 0.15732 | 0.15732 | 0.0 | 5.89 Comm | 0.029413 | 0.029413 | 0.029413 | 0.0 | 1.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28151 | 0.28151 | 0.28151 | 0.0 | 10.54 Other | | 0.01973 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2422 ave 2422 max 2422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42120 ave 42120 max 42120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42120 Ave neighs/atom = 10.53 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.816212958706, Press = 243.419262033987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.2 | 13.2 | 13.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 160.46669 160.46669 -1.2054849 -1.2054849 312.76579 312.76579 3438613.6 3438613.6 50.927977 50.927977 20000 162.69777 162.69777 -0.8571642 -0.8571642 316.40811 316.40811 4040659 4040659 44.163339 44.163339 Loop time of 2.77298 on 1 procs for 1000 steps with 4000 atoms Performance: 31.158 ns/day, 0.770 hours/ns, 360.623 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.244 | 2.244 | 2.244 | 0.0 | 80.93 Neigh | 0.16163 | 0.16163 | 0.16163 | 0.0 | 5.83 Comm | 0.041372 | 0.041372 | 0.041372 | 0.0 | 1.49 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30336 | 0.30336 | 0.30336 | 0.0 | 10.94 Other | | 0.02253 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2235 ave 2235 max 2235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35598 ave 35598 max 35598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35598 Ave neighs/atom = 8.8995 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.801322195621, Press = 230.417041955468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 162.69777 162.69777 -0.8571642 -0.8571642 316.40811 316.40811 4040659 4040659 44.163339 44.163339 21000 158.07637 158.07637 -0.7032719 -0.7032719 307.16998 307.16998 4749512.7 4749512.7 36.476472 36.476472 Loop time of 2.6867 on 1 procs for 1000 steps with 4000 atoms Performance: 32.158 ns/day, 0.746 hours/ns, 372.204 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1801 | 2.1801 | 2.1801 | 0.0 | 81.14 Neigh | 0.15818 | 0.15818 | 0.15818 | 0.0 | 5.89 Comm | 0.039549 | 0.039549 | 0.039549 | 0.0 | 1.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28965 | 0.28965 | 0.28965 | 0.0 | 10.78 Other | | 0.01916 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2083 ave 2083 max 2083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30184 ave 30184 max 30184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30184 Ave neighs/atom = 7.546 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.841813141383, Press = 218.605580423703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 158.07637 158.07637 -0.7032719 -0.7032719 307.16998 307.16998 4749512.7 4749512.7 36.476472 36.476472 22000 156.48364 156.48364 -0.47902182 -0.47902182 303.65492 303.65492 5575335.7 5575335.7 30.762361 30.762361 Loop time of 3.16968 on 1 procs for 1000 steps with 4000 atoms Performance: 27.258 ns/day, 0.880 hours/ns, 315.489 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4204 | 2.4204 | 2.4204 | 0.0 | 76.36 Neigh | 0.20289 | 0.20289 | 0.20289 | 0.0 | 6.40 Comm | 0.049019 | 0.049019 | 0.049019 | 0.0 | 1.55 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.46862 | 0.46862 | 0.46862 | 0.0 | 14.78 Other | | 0.02873 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1992 ave 1992 max 1992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25530 ave 25530 max 25530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25530 Ave neighs/atom = 6.3825 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.750337955382, Press = 207.808057608857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 156.48364 156.48364 -0.47902182 -0.47902182 303.65492 303.65492 5575335.7 5575335.7 30.762361 30.762361 23000 160.91212 160.91212 -0.63239461 -0.63239461 312.51882 312.51882 6541358.8 6541358.8 26.653282 26.653282 Loop time of 1.67617 on 1 procs for 1000 steps with 4000 atoms Performance: 51.546 ns/day, 0.466 hours/ns, 596.597 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2733 | 1.2733 | 1.2733 | 0.0 | 75.96 Neigh | 0.091256 | 0.091256 | 0.091256 | 0.0 | 5.44 Comm | 0.023046 | 0.023046 | 0.023046 | 0.0 | 1.37 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.27116 | 0.27116 | 0.27116 | 0.0 | 16.18 Other | | 0.01741 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1884 ave 1884 max 1884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21556 ave 21556 max 21556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21556 Ave neighs/atom = 5.389 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.731384535549, Press = 197.925307507256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 160.91212 160.91212 -0.63239461 -0.63239461 312.51882 312.51882 6541358.8 6541358.8 26.653282 26.653282 24000 161.52033 161.52033 -0.54625197 -0.54625197 313.52879 313.52879 7678829.9 7678829.9 22.721898 22.721898 Loop time of 1.53574 on 1 procs for 1000 steps with 4000 atoms Performance: 56.260 ns/day, 0.427 hours/ns, 651.153 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1362 | 1.1362 | 1.1362 | 0.0 | 73.99 Neigh | 0.088215 | 0.088215 | 0.088215 | 0.0 | 5.74 Comm | 0.044304 | 0.044304 | 0.044304 | 0.0 | 2.88 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.24828 | 0.24828 | 0.24828 | 0.0 | 16.17 Other | | 0.01866 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1817 ave 1817 max 1817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18590 ave 18590 max 18590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18590 Ave neighs/atom = 4.6475 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.797022577188, Press = 188.86097273791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 161.52033 161.52033 -0.54625197 -0.54625197 313.52879 313.52879 7678829.9 7678829.9 22.721898 22.721898 25000 163.07066 163.07066 -0.34515854 -0.34515854 316.13898 316.13898 9004698.6 9004698.6 19.557033 19.557033 Loop time of 1.3513 on 1 procs for 1000 steps with 4000 atoms Performance: 63.939 ns/day, 0.375 hours/ns, 740.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97934 | 0.97934 | 0.97934 | 0.0 | 72.47 Neigh | 0.090182 | 0.090182 | 0.090182 | 0.0 | 6.67 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 1.71 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23958 | 0.23958 | 0.23958 | 0.0 | 17.73 Other | | 0.01903 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1674 ave 1674 max 1674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15946 ave 15946 max 15946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15946 Ave neighs/atom = 3.9865 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.814717345036, Press = 180.50979329023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 163.07066 163.07066 -0.34515854 -0.34515854 316.13898 316.13898 9004698.6 9004698.6 19.557033 19.557033 26000 159.23563 159.23563 -0.39182768 -0.39182768 308.81014 308.81014 10558513 10558513 16.30225 16.30225 Loop time of 1.26344 on 1 procs for 1000 steps with 4000 atoms Performance: 68.385 ns/day, 0.351 hours/ns, 791.492 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89679 | 0.89679 | 0.89679 | 0.0 | 70.98 Neigh | 0.083764 | 0.083764 | 0.083764 | 0.0 | 6.63 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 1.66 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.24429 | 0.24429 | 0.24429 | 0.0 | 19.34 Other | | 0.01751 | | | 1.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1562 ave 1562 max 1562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13676 ave 13676 max 13676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13676 Ave neighs/atom = 3.419 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.846408691403, Press = 172.803597670405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 159.23563 159.23563 -0.39182768 -0.39182768 308.81014 308.81014 10558513 10558513 16.30225 16.30225 27000 159.4865 159.4865 -0.36826229 -0.36826229 309.24988 309.24988 12369983 12369983 13.856969 13.856969 Loop time of 1.31457 on 1 procs for 1000 steps with 4000 atoms Performance: 65.725 ns/day, 0.365 hours/ns, 760.702 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91355 | 0.91355 | 0.91355 | 0.0 | 69.49 Neigh | 0.09128 | 0.09128 | 0.09128 | 0.0 | 6.94 Comm | 0.021956 | 0.021956 | 0.021956 | 0.0 | 1.67 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.26799 | 0.26799 | 0.26799 | 0.0 | 20.39 Other | | 0.01972 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1495 ave 1495 max 1495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11524 ave 11524 max 11524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11524 Ave neighs/atom = 2.881 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840998218023, Press = 165.673631552685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 159.4865 159.4865 -0.36826229 -0.36826229 309.24988 309.24988 12369983 12369983 13.856969 13.856969 28000 162.1224 162.1224 -0.37513802 -0.37513802 314.3625 314.3625 14487644 14487644 11.968127 11.968127 Loop time of 2.11748 on 1 procs for 1000 steps with 4000 atoms Performance: 40.803 ns/day, 0.588 hours/ns, 472.259 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3588 | 1.3588 | 1.3588 | 0.0 | 64.17 Neigh | 0.19981 | 0.19981 | 0.19981 | 0.0 | 9.44 Comm | 0.045429 | 0.045429 | 0.045429 | 0.0 | 2.15 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.4958 | 0.4958 | 0.4958 | 0.0 | 23.41 Other | | 0.01759 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1369 ave 1369 max 1369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10116 ave 10116 max 10116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10116 Ave neighs/atom = 2.529 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.862125304327, Press = 159.064345563928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 162.1224 162.1224 -0.37513802 -0.37513802 314.3625 314.3625 14487644 14487644 11.968127 11.968127 29000 162.73795 162.73795 -0.11531108 -0.11531108 315.05067 315.05067 16961232 16961232 10.367066 10.367066 Loop time of 1.0619 on 1 procs for 1000 steps with 4000 atoms Performance: 81.364 ns/day, 0.295 hours/ns, 941.708 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70675 | 0.70675 | 0.70675 | 0.0 | 66.56 Neigh | 0.070632 | 0.070632 | 0.070632 | 0.0 | 6.65 Comm | 0.017088 | 0.017088 | 0.017088 | 0.0 | 1.61 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25136 | 0.25136 | 0.25136 | 0.0 | 23.67 Other | | 0.01602 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1266 ave 1266 max 1266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8494 ave 8494 max 8494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8494 Ave neighs/atom = 2.1235 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.872104562166, Press = 152.923823610581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.46 | 13.46 | 13.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 162.73795 162.73795 -0.11531108 -0.11531108 315.05067 315.05067 16961232 16961232 10.367066 10.367066 30000 161.33046 161.33046 -0.24342594 -0.24342594 312.57564 312.57564 19852821 19852821 8.6856981 8.6856981 Loop time of 1.04726 on 1 procs for 1000 steps with 4000 atoms Performance: 82.501 ns/day, 0.291 hours/ns, 954.871 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6793 | 0.6793 | 0.6793 | 0.0 | 64.86 Neigh | 0.082922 | 0.082922 | 0.082922 | 0.0 | 7.92 Comm | 0.016913 | 0.016913 | 0.016913 | 0.0 | 1.61 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23908 | 0.23908 | 0.23908 | 0.0 | 22.83 Other | | 0.02901 | | | 2.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7310 ave 7310 max 7310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7310 Ave neighs/atom = 1.8275 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.879764201842, Press = 147.208125561637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.51 | 13.51 | 13.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 161.33046 161.33046 -0.24342594 -0.24342594 312.57564 312.57564 19852821 19852821 8.6856981 8.6856981 31000 160.97531 160.97531 -0.21717744 -0.21717744 311.83781 311.83781 23227738 23227738 7.4279153 7.4279153 Loop time of 1.11402 on 1 procs for 1000 steps with 4000 atoms Performance: 77.557 ns/day, 0.309 hours/ns, 897.654 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71341 | 0.71341 | 0.71341 | 0.0 | 64.04 Neigh | 0.11223 | 0.11223 | 0.11223 | 0.0 | 10.07 Comm | 0.017683 | 0.017683 | 0.017683 | 0.0 | 1.59 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24731 | 0.24731 | 0.24731 | 0.0 | 22.20 Other | | 0.02334 | | | 2.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6184 ave 6184 max 6184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6184 Ave neighs/atom = 1.546 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.891807811275, Press = 141.877384215774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 160.97531 160.97531 -0.21717744 -0.21717744 311.83781 311.83781 23227738 23227738 7.4279153 7.4279153 32000 162.67434 162.67434 0.027301676 0.027301676 314.65172 314.65172 27159614 27159614 6.4766214 6.4766214 Loop time of 0.896319 on 1 procs for 1000 steps with 4000 atoms Performance: 96.394 ns/day, 0.249 hours/ns, 1115.674 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57366 | 0.57366 | 0.57366 | 0.0 | 64.00 Neigh | 0.06934 | 0.06934 | 0.06934 | 0.0 | 7.74 Comm | 0.015786 | 0.015786 | 0.015786 | 0.0 | 1.76 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.22149 | 0.22149 | 0.22149 | 0.0 | 24.71 Other | | 0.01599 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1085 ave 1085 max 1085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5270 ave 5270 max 5270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5270 Ave neighs/atom = 1.3175 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.85430083372, Press = 136.895823653124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.65 | 13.65 | 13.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 162.67434 162.67434 0.027301676 0.027301676 314.65172 314.65172 27159614 27159614 6.4766214 6.4766214 33000 164.09249 164.09249 -0.10615828 -0.10615828 317.65341 317.65341 31757215 31757215 5.5372086 5.5372086 Loop time of 0.950073 on 1 procs for 1000 steps with 4000 atoms Performance: 90.940 ns/day, 0.264 hours/ns, 1052.551 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58079 | 0.58079 | 0.58079 | 0.0 | 61.13 Neigh | 0.084335 | 0.084335 | 0.084335 | 0.0 | 8.88 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 1.88 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.24859 | 0.24859 | 0.24859 | 0.0 | 26.17 Other | | 0.01844 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1028 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4462 Ave neighs/atom = 1.1155 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.855334780112, Press = 132.233857521945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.75 | 13.75 | 13.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 164.09249 164.09249 -0.10615828 -0.10615828 317.65341 317.65341 31757215 31757215 5.5372086 5.5372086 34000 156.03584 156.03584 -0.024874845 -0.024874845 301.91003 301.91003 37123031 37123031 4.5170005 4.5170005 Loop time of 0.933119 on 1 procs for 1000 steps with 4000 atoms Performance: 92.593 ns/day, 0.259 hours/ns, 1071.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55911 | 0.55911 | 0.55911 | 0.0 | 59.92 Neigh | 0.085014 | 0.085014 | 0.085014 | 0.0 | 9.11 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 1.87 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.25271 | 0.25271 | 0.25271 | 0.0 | 27.08 Other | | 0.01875 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 970 ave 970 max 970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3960 ave 3960 max 3960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3960 Ave neighs/atom = 0.99 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.831131999505, Press = 127.862799808077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.82 | 13.82 | 13.82 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 156.03584 156.03584 -0.024874845 -0.024874845 301.91003 301.91003 37123031 37123031 4.5170005 4.5170005 35000 161.37098 161.37098 -0.068644748 -0.068644748 312.3159 312.3159 43368879 43368879 3.9885084 3.9885084 Loop time of 0.782776 on 1 procs for 1000 steps with 4000 atoms Performance: 110.376 ns/day, 0.217 hours/ns, 1277.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45744 | 0.45744 | 0.45744 | 0.0 | 58.44 Neigh | 0.074237 | 0.074237 | 0.074237 | 0.0 | 9.48 Comm | 0.014004 | 0.014004 | 0.014004 | 0.0 | 1.79 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.22197 | 0.22197 | 0.22197 | 0.0 | 28.36 Other | | 0.01507 | | | 1.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3408 Ave neighs/atom = 0.852 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.804223894402, Press = 123.757864700953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.93 | 13.93 | 13.93 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 161.37098 161.37098 -0.068644748 -0.068644748 312.3159 312.3159 43368879 43368879 3.9885084 3.9885084 36000 161.85086 161.85086 -0.10281843 -0.10281843 313.31038 313.31038 50689150 50689150 3.4158736 3.4158736 Loop time of 0.994554 on 1 procs for 1000 steps with 4000 atoms Performance: 86.873 ns/day, 0.276 hours/ns, 1005.476 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56801 | 0.56801 | 0.56801 | 0.0 | 57.11 Neigh | 0.10115 | 0.10115 | 0.10115 | 0.0 | 10.17 Comm | 0.014872 | 0.014872 | 0.014872 | 0.0 | 1.50 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2943 | 0.2943 | 0.2943 | 0.0 | 29.59 Other | | 0.01618 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2932 ave 2932 max 2932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2932 Ave neighs/atom = 0.733 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.829153302815, Press = 119.897525449219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 161.85086 161.85086 -0.10281843 -0.10281843 313.31038 313.31038 50689150 50689150 3.4158736 3.4158736 37000 162.23226 162.23226 -0.10432715 -0.10432715 314.05114 314.05114 59215913 59215913 2.9247817 2.9247817 Loop time of 0.996362 on 1 procs for 1000 steps with 4000 atoms Performance: 86.715 ns/day, 0.277 hours/ns, 1003.651 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56769 | 0.56769 | 0.56769 | 0.0 | 56.98 Neigh | 0.11122 | 0.11122 | 0.11122 | 0.0 | 11.16 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 1.49 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.27318 | 0.27318 | 0.27318 | 0.0 | 27.42 Other | | 0.0294 | | | 2.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2486 ave 2486 max 2486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2486 Ave neighs/atom = 0.6215 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.826745246075, Press = 116.26081148847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.21 | 14.21 | 14.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 162.23226 162.23226 -0.10432715 -0.10432715 314.05114 314.05114 59215913 59215913 2.9247817 2.9247817 38000 163.57118 163.57118 -0.065914107 -0.065914107 316.56705 316.56705 69160811 69160811 2.5293764 2.5293764 Loop time of 0.802794 on 1 procs for 1000 steps with 4000 atoms Performance: 107.624 ns/day, 0.223 hours/ns, 1245.650 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45595 | 0.45595 | 0.45595 | 0.0 | 56.80 Neigh | 0.086007 | 0.086007 | 0.086007 | 0.0 | 10.71 Comm | 0.014507 | 0.014507 | 0.014507 | 0.0 | 1.81 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22988 | 0.22988 | 0.22988 | 0.0 | 28.63 Other | | 0.01642 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 805 ave 805 max 805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2078 ave 2078 max 2078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2078 Ave neighs/atom = 0.5195 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.837682392173, Press = 112.830125799909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.36 | 14.36 | 14.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 163.57118 163.57118 -0.065914107 -0.065914107 316.56705 316.56705 69160811 69160811 2.5293764 2.5293764 39000 158.06962 158.06962 -0.063383462 -0.063383462 305.91902 305.91902 80763438 80763438 2.091341 2.091341 Loop time of 0.727057 on 1 procs for 1000 steps with 4000 atoms Performance: 118.835 ns/day, 0.202 hours/ns, 1375.408 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39432 | 0.39432 | 0.39432 | 0.0 | 54.24 Neigh | 0.082886 | 0.082886 | 0.082886 | 0.0 | 11.40 Comm | 0.012744 | 0.012744 | 0.012744 | 0.0 | 1.75 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.22279 | 0.22279 | 0.22279 | 0.0 | 30.64 Other | | 0.01427 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 755 ave 755 max 755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1796 Ave neighs/atom = 0.449 Neighbor list builds = 43 Dangerous builds = 0 if "${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: 0:05:34