# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.620386697351933*${_u_distance} variable latticeconst_converted equal 3.620386697351933*1 lattice fcc ${latticeconst_converted} lattice fcc 3.62038669735193 Lattice spacing in x,y,z = 3.6203867 3.6203867 3.6203867 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.203867 36.203867 36.203867) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47453.1319343421 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47453.1319343421/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47453.1319343421/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47453.1319343421/(1*1*${_u_distance}) variable V0_metal equal 47453.1319343421/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47453.1319343421*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47453.1319343421 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47453.132 47453.132 3410.8486 3410.8486 1000 -13845.958 -13845.958 -14003.802 -14003.802 305.36028 305.36028 48207.383 48207.383 -2717.767 -2717.767 Loop time of 68.2105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.947 hours/ns, 14.660 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.886 | 67.886 | 67.886 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037497 | 0.037497 | 0.037497 | 0.0 | 0.05 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.26915 | 0.26915 | 0.26915 | 0.0 | 0.39 Other | | 0.01791 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13845.958 -13845.958 -14003.802 -14003.802 305.36028 305.36028 48207.383 48207.383 -2717.767 -2717.767 2000 -13857.951 -13857.951 -14013.039 -14013.039 300.02884 300.02884 48087.375 48087.375 83.714708 83.714708 Loop time of 70.1876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.497 hours/ns, 14.248 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.817 | 69.817 | 69.817 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077677 | 0.077677 | 0.077677 | 0.0 | 0.11 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27528 | 0.27528 | 0.27528 | 0.0 | 0.39 Other | | 0.01809 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310740.0 ave 310740 max 310740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310740 Ave neighs/atom = 77.685000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13857.951 -13857.951 -14013.039 -14013.039 300.02884 300.02884 48087.375 48087.375 83.714708 83.714708 3000 -13852.148 -13852.148 -14008.734 -14008.734 302.92583 302.92583 48126.288 48126.288 -552.07808 -552.07808 Loop time of 68.3826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 18.995 hours/ns, 14.624 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.92 | 67.92 | 67.92 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037619 | 0.037619 | 0.037619 | 0.0 | 0.06 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.3365 | 0.3365 | 0.3365 | 0.0 | 0.49 Other | | 0.08808 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311132.0 ave 311132 max 311132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311132 Ave neighs/atom = 77.783000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13852.148 -13852.148 -14008.734 -14008.734 302.92583 302.92583 48126.288 48126.288 -552.07808 -552.07808 4000 -13856.434 -13856.434 -14009.051 -14009.051 295.24884 295.24884 48126.144 48126.144 -681.09484 -681.09484 Loop time of 69.5523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.320 hours/ns, 14.378 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.134 | 69.134 | 69.134 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05984 | 0.05984 | 0.05984 | 0.0 | 0.09 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.33994 | 0.33994 | 0.33994 | 0.0 | 0.49 Other | | 0.01796 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310906.0 ave 310906 max 310906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310906 Ave neighs/atom = 77.726500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13856.434 -13856.434 -14009.051 -14009.051 295.24884 295.24884 48126.144 48126.144 -681.09484 -681.09484 5000 -13855.18 -13855.18 -14009.555 -14009.555 298.64876 298.64876 48070.68 48070.68 877.21139 877.21139 Loop time of 63.7717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.714 hours/ns, 15.681 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.498 | 63.498 | 63.498 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037539 | 0.037539 | 0.037539 | 0.0 | 0.06 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.21872 | 0.21872 | 0.21872 | 0.0 | 0.34 Other | | 0.01785 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310916.0 ave 310916 max 310916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310916 Ave neighs/atom = 77.729000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.649754744482, Press = -156.133178072162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13855.18 -13855.18 -14009.555 -14009.555 298.64876 298.64876 48070.68 48070.68 877.21139 877.21139 6000 -13852.799 -13852.799 -14006.413 -14006.413 297.17565 297.17565 48191.171 48191.171 -2199.2176 -2199.2176 Loop time of 68.4522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.014 hours/ns, 14.609 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.173 | 68.173 | 68.173 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038232 | 0.038232 | 0.038232 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.22242 | 0.22242 | 0.22242 | 0.0 | 0.32 Other | | 0.01805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310908.0 ave 310908 max 310908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310908 Ave neighs/atom = 77.727000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.622748965349, Press = -29.5232328522038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13852.799 -13852.799 -14006.413 -14006.413 297.17565 297.17565 48191.171 48191.171 -2199.2176 -2199.2176 7000 -13858.721 -13858.721 -14008.886 -14008.886 290.50393 290.50393 48051.903 48051.903 1442.1866 1442.1866 Loop time of 67.7136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.809 hours/ns, 14.768 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.365 | 67.365 | 67.365 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048055 | 0.048055 | 0.048055 | 0.0 | 0.07 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.28251 | 0.28251 | 0.28251 | 0.0 | 0.42 Other | | 0.01803 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310946.0 ave 310946 max 310946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310946 Ave neighs/atom = 77.736500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.078664709268, Press = 23.7583314888329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13858.721 -13858.721 -14008.886 -14008.886 290.50393 290.50393 48051.903 48051.903 1442.1866 1442.1866 8000 -13850.881 -13850.881 -14004.559 -14004.559 297.30118 297.30118 48127.784 48127.784 -231.45886 -231.45886 Loop time of 72.9298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.258 hours/ns, 13.712 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.652 | 72.652 | 72.652 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03818 | 0.03818 | 0.03818 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.22104 | 0.22104 | 0.22104 | 0.0 | 0.30 Other | | 0.01825 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311136.0 ave 311136 max 311136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311136 Ave neighs/atom = 77.784000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.306029184405, Press = -15.0738292796867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13850.881 -13850.881 -14004.559 -14004.559 297.30118 297.30118 48127.784 48127.784 -231.45886 -231.45886 9000 -13855.058 -13855.058 -14005.002 -14005.002 290.07667 290.07667 48120.883 48120.883 -248.97451 -248.97451 Loop time of 70.9978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.722 hours/ns, 14.085 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.675 | 70.675 | 70.675 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057954 | 0.057954 | 0.057954 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.2471 | 0.2471 | 0.2471 | 0.0 | 0.35 Other | | 0.01814 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310742.0 ave 310742 max 310742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310742 Ave neighs/atom = 77.685500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.427142181956, Press = 4.65403597087752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13855.058 -13855.058 -14005.002 -14005.002 290.07667 290.07667 48120.883 48120.883 -248.97451 -248.97451 10000 -13855.333 -13855.333 -14006.755 -14006.755 292.93566 292.93566 48099.503 48099.503 265.15677 265.15677 Loop time of 70.6139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.615 hours/ns, 14.162 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.212 | 70.212 | 70.212 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097838 | 0.097838 | 0.097838 | 0.0 | 0.14 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.28561 | 0.28561 | 0.28561 | 0.0 | 0.40 Other | | 0.01827 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310804.0 ave 310804 max 310804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310804 Ave neighs/atom = 77.701000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.653235140373, Press = -3.90911328573441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13855.333 -13855.333 -14006.755 -14006.755 292.93566 292.93566 48099.503 48099.503 265.15677 265.15677 11000 -13849.271 -13849.271 -14006.978 -14006.978 305.09372 305.09372 48158.197 48158.197 -1322.1817 -1322.1817 Loop time of 71.9963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.200 ns/day, 19.999 hours/ns, 13.890 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.668 | 71.668 | 71.668 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037747 | 0.037747 | 0.037747 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.25277 | 0.25277 | 0.25277 | 0.0 | 0.35 Other | | 0.03806 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310976.0 ave 310976 max 310976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310976 Ave neighs/atom = 77.744000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.671481279569, Press = 1.77157820850934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13849.271 -13849.271 -14006.978 -14006.978 305.09372 305.09372 48158.197 48158.197 -1322.1817 -1322.1817 12000 -13855.801 -13855.801 -14009.941 -14009.941 298.19397 298.19397 48038.573 48038.573 1809.6466 1809.6466 Loop time of 69.7092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.239 ns/day, 19.364 hours/ns, 14.345 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.455 | 69.455 | 69.455 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037531 | 0.037531 | 0.037531 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.17859 | 0.17859 | 0.17859 | 0.0 | 0.26 Other | | 0.03793 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310904.0 ave 310904 max 310904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310904 Ave neighs/atom = 77.726000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.867048675036, Press = -0.507067278950651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13855.801 -13855.801 -14009.941 -14009.941 298.19397 298.19397 48038.573 48038.573 1809.6466 1809.6466 13000 -13853.503 -13853.503 -14005.738 -14005.738 294.50977 294.50977 48184.759 48184.759 -2049.1177 -2049.1177 Loop time of 68.1666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.935 hours/ns, 14.670 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.887 | 67.887 | 67.887 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058051 | 0.058051 | 0.058051 | 0.0 | 0.09 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.20348 | 0.20348 | 0.20348 | 0.0 | 0.30 Other | | 0.01808 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311164.0 ave 311164 max 311164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311164 Ave neighs/atom = 77.791000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.710884674347, Press = -4.73903529089914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13853.503 -13853.503 -14005.738 -14005.738 294.50977 294.50977 48184.759 48184.759 -2049.1177 -2049.1177 14000 -13859.249 -13859.249 -14009.047 -14009.047 289.79296 289.79296 48076.938 48076.938 770.57471 770.57471 Loop time of 65.7917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.275 hours/ns, 15.199 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.435 | 65.435 | 65.435 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037547 | 0.037547 | 0.037547 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.30104 | 0.30104 | 0.30104 | 0.0 | 0.46 Other | | 0.01791 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310830.0 ave 310830 max 310830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310830 Ave neighs/atom = 77.707500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.69316198966, Press = 2.9646418564572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13859.249 -13859.249 -14009.047 -14009.047 289.79296 289.79296 48076.938 48076.938 770.57471 770.57471 15000 -13852.529 -13852.529 -14006.31 -14006.31 297.49931 297.49931 48110.416 48110.416 79.910068 79.910068 Loop time of 64.8252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.333 ns/day, 18.007 hours/ns, 15.426 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.539 | 64.539 | 64.539 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037717 | 0.037717 | 0.037717 | 0.0 | 0.06 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.23067 | 0.23067 | 0.23067 | 0.0 | 0.36 Other | | 0.01805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311028.0 ave 311028 max 311028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311028 Ave neighs/atom = 77.757000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.569901041228, Press = -3.05497765481375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13852.529 -13852.529 -14006.31 -14006.31 297.49931 297.49931 48110.416 48110.416 79.910068 79.910068 16000 -13857.92 -13857.92 -14008.496 -14008.496 291.29919 291.29919 48142.648 48142.648 -1111.3729 -1111.3729 Loop time of 70.5605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.600 hours/ns, 14.172 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.178 | 70.178 | 70.178 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077806 | 0.077806 | 0.077806 | 0.0 | 0.11 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.28666 | 0.28666 | 0.28666 | 0.0 | 0.41 Other | | 0.01807 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310974.0 ave 310974 max 310974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310974 Ave neighs/atom = 77.743500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.45186278841, Press = 1.80894869696598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13857.92 -13857.92 -14008.496 -14008.496 291.29919 291.29919 48142.648 48142.648 -1111.3729 -1111.3729 17000 -13852.673 -13852.673 -14006.35 -14006.35 297.29829 297.29829 48054.74 48054.74 1729.7569 1729.7569 Loop time of 71.5665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.880 hours/ns, 13.973 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.224 | 71.224 | 71.224 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077707 | 0.077707 | 0.077707 | 0.0 | 0.11 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.24591 | 0.24591 | 0.24591 | 0.0 | 0.34 Other | | 0.01837 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310958.0 ave 310958 max 310958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310958 Ave neighs/atom = 77.739500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.42760868877, Press = -0.796534443481635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13852.673 -13852.673 -14006.35 -14006.35 297.29829 297.29829 48054.74 48054.74 1729.7569 1729.7569 18000 -13856.476 -13856.476 -14007.805 -14007.805 292.75592 292.75592 48181.497 48181.497 -2087.8686 -2087.8686 Loop time of 73.2548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.349 hours/ns, 13.651 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.818 | 72.818 | 72.818 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057987 | 0.057987 | 0.057987 | 0.0 | 0.08 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.32037 | 0.32037 | 0.32037 | 0.0 | 0.44 Other | | 0.05826 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311024.0 ave 311024 max 311024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311024 Ave neighs/atom = 77.756000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.42131808413, Press = -1.7626066659752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13856.476 -13856.476 -14007.805 -14007.805 292.75592 292.75592 48181.497 48181.497 -2087.8686 -2087.8686 19000 -13856.286 -13856.286 -14008.32 -14008.32 294.11991 294.11991 48073.322 48073.322 1029.2074 1029.2074 Loop time of 71.5098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.208 ns/day, 19.864 hours/ns, 13.984 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.103 | 71.103 | 71.103 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037963 | 0.037963 | 0.037963 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.29046 | 0.29046 | 0.29046 | 0.0 | 0.41 Other | | 0.07806 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310864.0 ave 310864 max 310864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310864 Ave neighs/atom = 77.716000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.479675305052, Press = 1.38001710563238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13856.286 -13856.286 -14008.32 -14008.32 294.11991 294.11991 48073.322 48073.322 1029.2074 1029.2074 20000 -13854.328 -13854.328 -14004.408 -14004.408 290.34025 290.34025 48110.344 48110.344 211.61607 211.61607 Loop time of 69.0902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.192 hours/ns, 14.474 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.732 | 68.732 | 68.732 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049242 | 0.049242 | 0.049242 | 0.0 | 0.07 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.27073 | 0.27073 | 0.27073 | 0.0 | 0.39 Other | | 0.03849 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311076.0 ave 311076 max 311076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311076 Ave neighs/atom = 77.769000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.442394422026, Press = -1.75275425976721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13854.328 -13854.328 -14004.408 -14004.408 290.34025 290.34025 48110.344 48110.344 211.61607 211.61607 21000 -13858.276 -13858.276 -14004.774 -14004.774 283.41072 283.41072 48110.603 48110.603 83.3455 83.3455 Loop time of 73.3391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.372 hours/ns, 13.635 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.994 | 72.994 | 72.994 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037433 | 0.037433 | 0.037433 | 0.0 | 0.05 Output | 6.24e-05 | 6.24e-05 | 6.24e-05 | 0.0 | 0.00 Modify | 0.26928 | 0.26928 | 0.26928 | 0.0 | 0.37 Other | | 0.03789 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310972.0 ave 310972 max 310972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310972 Ave neighs/atom = 77.743000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.541931374117, Press = 0.40178515849063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13858.276 -13858.276 -14004.774 -14004.774 283.41072 283.41072 48110.603 48110.603 83.3455 83.3455 22000 -13849.841 -13849.841 -14004.947 -14004.947 300.06256 300.06256 48090.629 48090.629 854.92502 854.92502 Loop time of 73.9403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.539 hours/ns, 13.524 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.614 | 73.614 | 73.614 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037761 | 0.037761 | 0.037761 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.23032 | 0.23032 | 0.23032 | 0.0 | 0.31 Other | | 0.05813 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310958.0 ave 310958 max 310958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310958 Ave neighs/atom = 77.739500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.543528655327, Press = -1.11263426521976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13849.841 -13849.841 -14004.947 -14004.947 300.06256 300.06256 48090.629 48090.629 854.92502 854.92502 23000 -13855.494 -13855.494 -14006.564 -14006.564 292.25488 292.25488 48222.857 48222.857 -3199.8676 -3199.8676 Loop time of 65.7208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.256 hours/ns, 15.216 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.415 | 65.415 | 65.415 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057632 | 0.057632 | 0.057632 | 0.0 | 0.09 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.22986 | 0.22986 | 0.22986 | 0.0 | 0.35 Other | | 0.01802 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310868.0 ave 310868 max 310868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310868 Ave neighs/atom = 77.717000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.563995188934, Press = 1.39517230127314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13855.494 -13855.494 -14006.564 -14006.564 292.25488 292.25488 48222.857 48222.857 -3199.8676 -3199.8676 24000 -13853.06 -13853.06 -14007.156 -14007.156 298.10925 298.10925 48043.225 48043.225 2030.356 2030.356 Loop time of 71.8153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.949 hours/ns, 13.925 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.43 | 71.43 | 71.43 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057669 | 0.057669 | 0.057669 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.28972 | 0.28972 | 0.28972 | 0.0 | 0.40 Other | | 0.03791 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310928.0 ave 310928 max 310928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310928 Ave neighs/atom = 77.732000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.592269957662, Press = 0.064224878407725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13853.06 -13853.06 -14007.156 -14007.156 298.10925 298.10925 48043.225 48043.225 2030.356 2030.356 25000 -13858.062 -13858.062 -14009.058 -14009.058 292.11014 292.11014 48149.484 48149.484 -1304.9392 -1304.9392 Loop time of 67.6722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.798 hours/ns, 14.777 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.327 | 67.327 | 67.327 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037563 | 0.037563 | 0.037563 | 0.0 | 0.06 Output | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.00 Modify | 0.28951 | 0.28951 | 0.28951 | 0.0 | 0.43 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311000.0 ave 311000 max 311000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311000 Ave neighs/atom = 77.750000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.53318295346, Press = -1.16260938826044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13858.062 -13858.062 -14009.058 -14009.058 292.11014 292.11014 48149.484 48149.484 -1304.9392 -1304.9392 26000 -13851.41 -13851.41 -14005.476 -14005.476 298.05132 298.05132 48096.063 48096.063 599.44853 599.44853 Loop time of 69.3339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.259 hours/ns, 14.423 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.951 | 68.951 | 68.951 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037548 | 0.037548 | 0.037548 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.32722 | 0.32722 | 0.32722 | 0.0 | 0.47 Other | | 0.01853 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311024.0 ave 311024 max 311024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311024 Ave neighs/atom = 77.756000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.509913405621, Press = 0.688495989021697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13851.41 -13851.41 -14005.476 -14005.476 298.05132 298.05132 48096.063 48096.063 599.44853 599.44853 27000 -13854.573 -13854.573 -14006.899 -14006.899 294.68338 294.68338 48123.062 48123.062 -345.8795 -345.8795 Loop time of 67.4253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.281 ns/day, 18.729 hours/ns, 14.831 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.128 | 67.128 | 67.128 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037865 | 0.037865 | 0.037865 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24188 | 0.24188 | 0.24188 | 0.0 | 0.36 Other | | 0.01801 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310996.0 ave 310996 max 310996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310996 Ave neighs/atom = 77.749000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.530534900876, Press = -1.41234458345274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13854.573 -13854.573 -14006.899 -14006.899 294.68338 294.68338 48123.062 48123.062 -345.8795 -345.8795 28000 -13851.383 -13851.383 -14004.15 -14004.15 295.53765 295.53765 48129.917 48129.917 -207.73793 -207.73793 Loop time of 66.6566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.296 ns/day, 18.516 hours/ns, 15.002 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.36 | 66.36 | 66.36 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037975 | 0.037975 | 0.037975 | 0.0 | 0.06 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.24065 | 0.24065 | 0.24065 | 0.0 | 0.36 Other | | 0.01805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310982.0 ave 310982 max 310982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310982 Ave neighs/atom = 77.745500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.607435656963, Press = 1.20968572707964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13851.383 -13851.383 -14004.15 -14004.15 295.53765 295.53765 48129.917 48129.917 -207.73793 -207.73793 29000 -13854.89 -13854.89 -14005.477 -14005.477 291.32067 291.32067 48048.263 48048.263 1975.021 1975.021 Loop time of 68.2354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.954 hours/ns, 14.655 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.933 | 67.933 | 67.933 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05772 | 0.05772 | 0.05772 | 0.0 | 0.08 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.2265 | 0.2265 | 0.2265 | 0.0 | 0.33 Other | | 0.01822 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310972.0 ave 310972 max 310972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310972 Ave neighs/atom = 77.743000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.571731653722, Press = -1.59516460157332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13854.89 -13854.89 -14005.477 -14005.477 291.32067 291.32067 48048.263 48048.263 1975.021 1975.021 30000 -13850.731 -13850.731 -14002.954 -14002.954 294.48408 294.48408 48186.079 48186.079 -1861.6483 -1861.6483 Loop time of 68.6492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.069 hours/ns, 14.567 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.275 | 68.275 | 68.275 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067283 | 0.067283 | 0.067283 | 0.0 | 0.10 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.27898 | 0.27898 | 0.27898 | 0.0 | 0.41 Other | | 0.02801 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311058.0 ave 311058 max 311058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311058 Ave neighs/atom = 77.764500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.568359183112, Press = 0.0154692867941329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13850.731 -13850.731 -14002.954 -14002.954 294.48408 294.48408 48186.079 48186.079 -1861.6483 -1861.6483 31000 -13853.622 -13853.622 -14005.376 -14005.376 293.57899 293.57899 48084.796 48084.796 916.15488 916.15488 Loop time of 64.1079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.808 hours/ns, 15.599 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.832 | 63.832 | 63.832 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037619 | 0.037619 | 0.037619 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.19989 | 0.19989 | 0.19989 | 0.0 | 0.31 Other | | 0.03805 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310814.0 ave 310814 max 310814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310814 Ave neighs/atom = 77.703500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.514218631806, Press = 0.0740335650105651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13853.622 -13853.622 -14005.376 -14005.376 293.57899 293.57899 48084.796 48084.796 916.15488 916.15488 32000 -13859.597 -13859.597 -14010.595 -14010.595 292.11583 292.11583 48126.298 48126.298 -849.03844 -849.03844 Loop time of 66.5077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.474 hours/ns, 15.036 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.15 | 66.15 | 66.15 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077832 | 0.077832 | 0.077832 | 0.0 | 0.12 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.2622 | 0.2622 | 0.2622 | 0.0 | 0.39 Other | | 0.0179 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310972.0 ave 310972 max 310972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310972 Ave neighs/atom = 77.743000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.460682242726, Press = -0.799466003142975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13859.597 -13859.597 -14010.595 -14010.595 292.11583 292.11583 48126.298 48126.298 -849.03844 -849.03844 33000 -13853.889 -13853.889 -14007.87 -14007.87 297.88565 297.88565 48105.502 48105.502 95.575057 95.575057 Loop time of 65.5685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.213 hours/ns, 15.251 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.203 | 65.203 | 65.203 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058007 | 0.058007 | 0.058007 | 0.0 | 0.09 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.23914 | 0.23914 | 0.23914 | 0.0 | 0.36 Other | | 0.068 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311052.0 ave 311052 max 311052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311052 Ave neighs/atom = 77.763000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.400247751183, Press = 0.531337407471674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13853.889 -13853.889 -14007.87 -14007.87 297.88565 297.88565 48105.502 48105.502 95.575057 95.575057 34000 -13857.463 -13857.463 -14010.943 -14010.943 296.91856 296.91856 48111.588 48111.588 -363.92396 -363.92396 Loop time of 62.7298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.425 hours/ns, 15.941 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.401 | 62.401 | 62.401 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037236 | 0.037236 | 0.037236 | 0.0 | 0.06 Output | 5.09e-05 | 5.09e-05 | 5.09e-05 | 0.0 | 0.00 Modify | 0.27358 | 0.27358 | 0.27358 | 0.0 | 0.44 Other | | 0.01816 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310954.0 ave 310954 max 310954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310954 Ave neighs/atom = 77.738500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.37018858675, Press = -0.478574026350156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13857.463 -13857.463 -14010.943 -14010.943 296.91856 296.91856 48111.588 48111.588 -363.92396 -363.92396 35000 -13854.797 -13854.797 -14006.169 -14006.169 292.83937 292.83937 48111.465 48111.465 68.157068 68.157068 Loop time of 61.6832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.134 hours/ns, 16.212 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.385 | 61.385 | 61.385 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037923 | 0.037923 | 0.037923 | 0.0 | 0.06 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.24159 | 0.24159 | 0.24159 | 0.0 | 0.39 Other | | 0.01824 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311122.0 ave 311122 max 311122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311122 Ave neighs/atom = 77.780500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.357692270556, Press = 0.234286689831313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13854.797 -13854.797 -14006.169 -14006.169 292.83937 292.83937 48111.465 48111.465 68.157068 68.157068 36000 -13856.881 -13856.881 -14006.22 -14006.22 288.90652 288.90652 48104.607 48104.607 165.20437 165.20437 Loop time of 61.9925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.394 ns/day, 17.220 hours/ns, 16.131 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.737 | 61.737 | 61.737 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057936 | 0.057936 | 0.057936 | 0.0 | 0.09 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.17974 | 0.17974 | 0.17974 | 0.0 | 0.29 Other | | 0.01792 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310908.0 ave 310908 max 310908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310908 Ave neighs/atom = 77.727000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.275022609378, Press = -0.727805130495493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13856.881 -13856.881 -14006.22 -14006.22 288.90652 288.90652 48104.607 48104.607 165.20437 165.20437 37000 -13855.255 -13855.255 -14006.634 -14006.634 292.85368 292.85368 48117.357 48117.357 -167.98996 -167.98996 Loop time of 63.1576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.544 hours/ns, 15.833 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.812 | 62.812 | 62.812 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11782 | 0.11782 | 0.11782 | 0.0 | 0.19 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.21001 | 0.21001 | 0.21001 | 0.0 | 0.33 Other | | 0.01805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310900.0 ave 310900 max 310900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310900 Ave neighs/atom = 77.725000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.273210615534, Press = 0.669621849516585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13855.255 -13855.255 -14006.634 -14006.634 292.85368 292.85368 48117.357 48117.357 -167.98996 -167.98996 38000 -13850.493 -13850.493 -14005.798 -14005.798 300.44738 300.44738 48080.772 48080.772 1063.5721 1063.5721 Loop time of 62.7519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.431 hours/ns, 15.936 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.375 | 62.375 | 62.375 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098089 | 0.098089 | 0.098089 | 0.0 | 0.16 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.20073 | 0.20073 | 0.20073 | 0.0 | 0.32 Other | | 0.07837 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310930.0 ave 310930 max 310930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310930 Ave neighs/atom = 77.732500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.289798882908, Press = -1.38360110841651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13850.493 -13850.493 -14005.798 -14005.798 300.44738 300.44738 48080.772 48080.772 1063.5721 1063.5721 39000 -13861.821 -13861.821 -14008.722 -14008.722 284.19089 284.19089 48152.249 48152.249 -1395.0758 -1395.0758 Loop time of 67.1282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.647 hours/ns, 14.897 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.833 | 66.833 | 66.833 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037755 | 0.037755 | 0.037755 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.23953 | 0.23953 | 0.23953 | 0.0 | 0.36 Other | | 0.01795 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311004.0 ave 311004 max 311004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311004 Ave neighs/atom = 77.751000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.266125161372, Press = 0.813608112348174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13861.821 -13861.821 -14008.722 -14008.722 284.19089 284.19089 48152.249 48152.249 -1395.0758 -1395.0758 40000 -13853.016 -13853.016 -14007.377 -14007.377 298.6209 298.6209 48080.714 48080.714 928.68022 928.68022 Loop time of 63.0278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.508 hours/ns, 15.866 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.706 | 62.706 | 62.706 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058074 | 0.058074 | 0.058074 | 0.0 | 0.09 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.22553 | 0.22553 | 0.22553 | 0.0 | 0.36 Other | | 0.03789 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310994.0 ave 310994 max 310994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310994 Ave neighs/atom = 77.748500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.236648174069, Press = -0.485062529454815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13853.016 -13853.016 -14007.377 -14007.377 298.6209 298.6209 48080.714 48080.714 928.68022 928.68022 41000 -13857.29 -13857.29 -14010.628 -14010.628 296.64133 296.64133 48127.506 48127.506 -748.20127 -748.20127 Loop time of 70.1567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.488 hours/ns, 14.254 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.845 | 69.845 | 69.845 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037499 | 0.037499 | 0.037499 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.25559 | 0.25559 | 0.25559 | 0.0 | 0.36 Other | | 0.01823 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311008.0 ave 311008 max 311008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311008 Ave neighs/atom = 77.752000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.182274939323, Press = -0.465559931008803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13857.29 -13857.29 -14010.628 -14010.628 296.64133 296.64133 48127.506 48127.506 -748.20127 -748.20127 42000 -13852.982 -13852.982 -14005.676 -14005.676 295.39592 295.39592 48117.487 48117.487 -59.234302 -59.234302 Loop time of 66.6192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.297 ns/day, 18.505 hours/ns, 15.011 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.297 | 66.297 | 66.297 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041733 | 0.041733 | 0.041733 | 0.0 | 0.06 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.24217 | 0.24217 | 0.24217 | 0.0 | 0.36 Other | | 0.03818 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311136.0 ave 311136 max 311136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311136 Ave neighs/atom = 77.784000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.136414747119, Press = 0.608691771691471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13852.982 -13852.982 -14005.676 -14005.676 295.39592 295.39592 48117.487 48117.487 -59.234302 -59.234302 43000 -13853.813 -13853.813 -14006.126 -14006.126 294.66091 294.66091 48076.57 48076.57 1018.2848 1018.2848 Loop time of 66.0204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.339 hours/ns, 15.147 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.684 | 65.684 | 65.684 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037667 | 0.037667 | 0.037667 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.26054 | 0.26054 | 0.26054 | 0.0 | 0.39 Other | | 0.03813 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310800.0 ave 310800 max 310800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310800 Ave neighs/atom = 77.700000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.109263826557, Press = -0.617334629471851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13853.813 -13853.813 -14006.126 -14006.126 294.66091 294.66091 48076.57 48076.57 1018.2848 1018.2848 44000 -13854.213 -13854.213 -14005.772 -14005.772 293.2017 293.2017 48178.969 48178.969 -1827.9109 -1827.9109 Loop time of 66.3079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.303 ns/day, 18.419 hours/ns, 15.081 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.99 | 65.99 | 65.99 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080355 | 0.080355 | 0.080355 | 0.0 | 0.12 Output | 5.14e-05 | 5.14e-05 | 5.14e-05 | 0.0 | 0.00 Modify | 0.21962 | 0.21962 | 0.21962 | 0.0 | 0.33 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310944.0 ave 310944 max 310944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310944 Ave neighs/atom = 77.736000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.083632840932, Press = -0.613981918715279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13854.213 -13854.213 -14005.772 -14005.772 293.2017 293.2017 48178.969 48178.969 -1827.9109 -1827.9109 45000 -13860.133 -13860.133 -14010.148 -14010.148 290.21322 290.21322 48028.416 48028.416 2011.703 2011.703 Loop time of 67.8837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.857 hours/ns, 14.731 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.548 | 67.548 | 67.548 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097862 | 0.097862 | 0.097862 | 0.0 | 0.14 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.22036 | 0.22036 | 0.22036 | 0.0 | 0.32 Other | | 0.0179 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310788.0 ave 310788 max 310788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310788 Ave neighs/atom = 77.697000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.082365745546, Press = 1.95737578365572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13860.133 -13860.133 -14010.148 -14010.148 290.21322 290.21322 48028.416 48028.416 2011.703 2011.703 46000 -13853.11 -13853.11 -14006.947 -14006.947 297.60744 297.60744 48124.35 48124.35 -406.05625 -406.05625 Loop time of 67.286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.691 hours/ns, 14.862 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.949 | 66.949 | 66.949 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057907 | 0.057907 | 0.057907 | 0.0 | 0.09 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.26057 | 0.26057 | 0.26057 | 0.0 | 0.39 Other | | 0.01843 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311100.0 ave 311100 max 311100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311100 Ave neighs/atom = 77.775000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.052394930531, Press = -0.871209519467172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13853.11 -13853.11 -14006.947 -14006.947 297.60744 297.60744 48124.35 48124.35 -406.05625 -406.05625 47000 -13860.21 -13860.21 -14009.064 -14009.064 287.96813 287.96813 48103.677 48103.677 -84.962061 -84.962061 Loop time of 58.1683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.485 ns/day, 16.158 hours/ns, 17.191 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.887 | 57.887 | 57.887 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057976 | 0.057976 | 0.057976 | 0.0 | 0.10 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.20491 | 0.20491 | 0.20491 | 0.0 | 0.35 Other | | 0.01843 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310930.0 ave 310930 max 310930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310930 Ave neighs/atom = 77.732500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.043403374573, Press = 0.388868208301232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13860.21 -13860.21 -14009.064 -14009.064 287.96813 287.96813 48103.677 48103.677 -84.962061 -84.962061 48000 -13852.946 -13852.946 -14006.78 -14006.78 297.60259 297.60259 48095.618 48095.618 394.74857 394.74857 Loop time of 58.1339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.148 hours/ns, 17.202 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.894 | 57.894 | 57.894 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0376 | 0.0376 | 0.0376 | 0.0 | 0.06 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.18479 | 0.18479 | 0.18479 | 0.0 | 0.32 Other | | 0.01796 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310960.0 ave 310960 max 310960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310960 Ave neighs/atom = 77.740000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.012113987977, Press = -0.516356369903242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13852.946 -13852.946 -14006.78 -14006.78 297.60259 297.60259 48095.618 48095.618 394.74857 394.74857 49000 -13855.128 -13855.128 -14006.501 -14006.501 292.84193 292.84193 48162.432 48162.432 -1447.4438 -1447.4438 Loop time of 57.4795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.967 hours/ns, 17.398 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.234 | 57.234 | 57.234 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037433 | 0.037433 | 0.037433 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.18977 | 0.18977 | 0.18977 | 0.0 | 0.33 Other | | 0.01808 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310982.0 ave 310982 max 310982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310982 Ave neighs/atom = 77.745500 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 48111.631654661 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0