# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.031088918447495*${_u_distance} variable latticeconst_converted equal 3.031088918447495*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03108891844749 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_000 pair_coeff * * V #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27848.1295338222 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1295338222/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1295338222/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1295338222/(1*1*${_u_distance}) variable V0_metal equal 27848.1295338222/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27848.1295338222*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27848.1295338222 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10513.917 -10513.917 -10600 -10600 333.15 333.15 27848.13 27848.13 3301.7082 3301.7082 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.7765 364.7765 28027.658 28027.658 2348.3911 2348.3911 Loop time of 60.2588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.434 ns/day, 16.739 hours/ns, 16.595 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.029 | 60.029 | 60.029 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048666 | 0.048666 | 0.048666 | 0.0 | 0.08 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.16968 | 0.16968 | 0.16968 | 0.0 | 0.28 Other | | 0.01192 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.7765 364.7765 28027.658 28027.658 2348.3911 2348.3911 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84249 317.84249 28034.466 28034.466 2071.0466 2071.0466 Loop time of 50.4565 on 1 procs for 1000 steps with 2000 atoms Performance: 1.712 ns/day, 14.016 hours/ns, 19.819 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.329 | 50.329 | 50.329 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027864 | 0.027864 | 0.027864 | 0.0 | 0.06 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.087905 | 0.087905 | 0.087905 | 0.0 | 0.17 Other | | 0.01196 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197720.0 ave 197720 max 197720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197720 Ave neighs/atom = 98.860000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84249 317.84249 28034.466 28034.466 2071.0466 2071.0466 3000 -10422.723 -10422.723 -10508.993 -10508.993 333.87304 333.87304 28057.55 28057.55 510.32615 510.32615 Loop time of 48.7287 on 1 procs for 1000 steps with 2000 atoms Performance: 1.773 ns/day, 13.536 hours/ns, 20.522 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.581 | 48.581 | 48.581 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027868 | 0.027868 | 0.027868 | 0.0 | 0.06 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.22 Other | | 0.01192 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197312.0 ave 197312 max 197312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197312 Ave neighs/atom = 98.656000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10422.723 -10422.723 -10508.993 -10508.993 333.87304 333.87304 28057.55 28057.55 510.32615 510.32615 4000 -10422.385 -10422.385 -10511.355 -10511.355 344.32423 344.32423 28061.18 28061.18 850.00142 850.00142 Loop time of 47.8007 on 1 procs for 1000 steps with 2000 atoms Performance: 1.808 ns/day, 13.278 hours/ns, 20.920 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.654 | 47.654 | 47.654 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028375 | 0.028375 | 0.028375 | 0.0 | 0.06 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.10694 | 0.10694 | 0.10694 | 0.0 | 0.22 Other | | 0.01183 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196710.0 ave 196710 max 196710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196710 Ave neighs/atom = 98.355000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10422.385 -10422.385 -10511.355 -10511.355 344.32423 344.32423 28061.18 28061.18 850.00142 850.00142 5000 -10421.429 -10421.429 -10509.801 -10509.801 342.01001 342.01001 28089.009 28089.009 -1149.3673 -1149.3673 Loop time of 69.8449 on 1 procs for 1000 steps with 2000 atoms Performance: 1.237 ns/day, 19.401 hours/ns, 14.317 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.54 | 69.54 | 69.54 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09742 | 0.09742 | 0.09742 | 0.0 | 0.14 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.19578 | 0.19578 | 0.19578 | 0.0 | 0.28 Other | | 0.01182 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196900.0 ave 196900 max 196900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196900 Ave neighs/atom = 98.450000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 330.896993469325, Press = -1278.19462516702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10421.429 -10421.429 -10509.801 -10509.801 342.01001 342.01001 28089.009 28089.009 -1149.3673 -1149.3673 6000 -10422.951 -10422.951 -10507.778 -10507.778 328.2908 328.2908 28126.211 28126.211 -3099.8556 -3099.8556 Loop time of 83.2035 on 1 procs for 1000 steps with 2000 atoms Performance: 1.038 ns/day, 23.112 hours/ns, 12.019 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.988 | 82.988 | 82.988 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047142 | 0.047142 | 0.047142 | 0.0 | 0.06 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.13643 | 0.13643 | 0.13643 | 0.0 | 0.16 Other | | 0.03157 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196456.0 ave 196456 max 196456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196456 Ave neighs/atom = 98.228000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.199187514778, Press = -113.645167583153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10422.951 -10422.951 -10507.778 -10507.778 328.2908 328.2908 28126.211 28126.211 -3099.8556 -3099.8556 7000 -10422.239 -10422.239 -10506.024 -10506.024 324.25463 324.25463 28112.668 28112.668 -2003.3789 -2003.3789 Loop time of 79.8501 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.181 hours/ns, 12.523 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.61 | 79.61 | 79.61 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046963 | 0.046963 | 0.046963 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.16727 | 0.16727 | 0.16727 | 0.0 | 0.21 Other | | 0.02571 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195348.0 ave 195348 max 195348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195348 Ave neighs/atom = 97.674000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.650244587783, Press = -28.609941896066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10422.239 -10422.239 -10506.024 -10506.024 324.25463 324.25463 28112.668 28112.668 -2003.3789 -2003.3789 8000 -10424.795 -10424.795 -10511.918 -10511.918 337.175 337.175 28096.038 28096.038 -1554.1124 -1554.1124 Loop time of 82.6287 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.952 hours/ns, 12.102 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.369 | 82.369 | 82.369 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026638 | 0.026638 | 0.026638 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.20214 | 0.20214 | 0.20214 | 0.0 | 0.24 Other | | 0.03139 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195534.0 ave 195534 max 195534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195534 Ave neighs/atom = 97.767000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.024629620366, Press = -6.32461928177558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10424.795 -10424.795 -10511.918 -10511.918 337.175 337.175 28096.038 28096.038 -1554.1124 -1554.1124 9000 -10422.396 -10422.396 -10508.623 -10508.623 333.70877 333.70877 28089.308 28089.308 -956.0607 -956.0607 Loop time of 83.7682 on 1 procs for 1000 steps with 2000 atoms Performance: 1.031 ns/day, 23.269 hours/ns, 11.938 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.541 | 83.541 | 83.541 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067053 | 0.067053 | 0.067053 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.18 Other | | 0.01186 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196368.0 ave 196368 max 196368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196368 Ave neighs/atom = 98.184000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.218479937577, Press = -2.70822271270138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10422.396 -10422.396 -10508.623 -10508.623 333.70877 333.70877 28089.308 28089.308 -956.0607 -956.0607 10000 -10422.839 -10422.839 -10508.952 -10508.952 333.26576 333.26576 28074.396 28074.396 -13.243908 -13.243908 Loop time of 85.7245 on 1 procs for 1000 steps with 2000 atoms Performance: 1.008 ns/day, 23.812 hours/ns, 11.665 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.443 | 85.443 | 85.443 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066902 | 0.066902 | 0.066902 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.20301 | 0.20301 | 0.20301 | 0.0 | 0.24 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196154.0 ave 196154 max 196154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196154 Ave neighs/atom = 98.077000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.938916351996, Press = -0.998459605180575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10422.839 -10422.839 -10508.952 -10508.952 333.26576 333.26576 28074.396 28074.396 -13.243908 -13.243908 11000 -10421.001 -10421.001 -10507.163 -10507.163 333.45589 333.45589 28057.036 28057.036 928.79082 928.79082 Loop time of 83.3299 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.147 hours/ns, 12.000 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.039 | 83.039 | 83.039 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046601 | 0.046601 | 0.046601 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.21186 | 0.21186 | 0.21186 | 0.0 | 0.25 Other | | 0.0325 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196604.0 ave 196604 max 196604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196604 Ave neighs/atom = 98.302000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.81830968362, Press = 6.94563839280718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10421.001 -10421.001 -10507.163 -10507.163 333.45589 333.45589 28057.036 28057.036 928.79082 928.79082 12000 -10425.621 -10425.621 -10510.41 -10510.41 328.14023 328.14023 28027.617 28027.617 2121.6456 2121.6456 Loop time of 84.4781 on 1 procs for 1000 steps with 2000 atoms Performance: 1.023 ns/day, 23.466 hours/ns, 11.837 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.327 | 84.327 | 84.327 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02685 | 0.02685 | 0.02685 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.092912 | 0.092912 | 0.092912 | 0.0 | 0.11 Other | | 0.0316 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196600.0 ave 196600 max 196600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196600 Ave neighs/atom = 98.300000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.915540324811, Press = 4.25973829545285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10425.621 -10425.621 -10510.41 -10510.41 328.14023 328.14023 28027.617 28027.617 2121.6456 2121.6456 13000 -10422.232 -10422.232 -10505.541 -10505.541 322.4143 322.4143 28028.231 28028.231 2541.2407 2541.2407 Loop time of 77.8891 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.636 hours/ns, 12.839 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.578 | 77.578 | 77.578 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026636 | 0.026636 | 0.026636 | 0.0 | 0.03 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.25244 | 0.25244 | 0.25244 | 0.0 | 0.32 Other | | 0.0316 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197422.0 ave 197422 max 197422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197422 Ave neighs/atom = 98.711000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.833988729271, Press = 0.229034253839247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10422.232 -10422.232 -10505.541 -10505.541 322.4143 322.4143 28028.231 28028.231 2541.2407 2541.2407 14000 -10420.081 -10420.081 -10509.695 -10509.695 346.81483 346.81483 28039.044 28039.044 1662.5575 1662.5575 Loop time of 84.4783 on 1 procs for 1000 steps with 2000 atoms Performance: 1.023 ns/day, 23.466 hours/ns, 11.837 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.168 | 84.168 | 84.168 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086868 | 0.086868 | 0.086868 | 0.0 | 0.10 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.2122 | 0.2122 | 0.2122 | 0.0 | 0.25 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197192.0 ave 197192 max 197192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197192 Ave neighs/atom = 98.596000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.605576678359, Press = -2.37851891221558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10420.081 -10420.081 -10509.695 -10509.695 346.81483 346.81483 28039.044 28039.044 1662.5575 1662.5575 15000 -10425.305 -10425.305 -10510.381 -10510.381 329.25374 329.25374 28032.509 28032.509 1911.9989 1911.9989 Loop time of 83.0323 on 1 procs for 1000 steps with 2000 atoms Performance: 1.041 ns/day, 23.065 hours/ns, 12.044 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.811 | 82.811 | 82.811 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047899 | 0.047899 | 0.047899 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.1624 | 0.1624 | 0.1624 | 0.0 | 0.20 Other | | 0.01149 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197312.0 ave 197312 max 197312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197312 Ave neighs/atom = 98.656000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.511725729181, Press = -4.8456948790203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10425.305 -10425.305 -10510.381 -10510.381 329.25374 329.25374 28032.509 28032.509 1911.9989 1911.9989 16000 -10423.256 -10423.256 -10507.453 -10507.453 325.8514 325.8514 28035.594 28035.594 1863.0494 1863.0494 Loop time of 75.4127 on 1 procs for 1000 steps with 2000 atoms Performance: 1.146 ns/day, 20.948 hours/ns, 13.260 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.058 | 75.058 | 75.058 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089445 | 0.089445 | 0.089445 | 0.0 | 0.12 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.23369 | 0.23369 | 0.23369 | 0.0 | 0.31 Other | | 0.03144 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197478.0 ave 197478 max 197478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197478 Ave neighs/atom = 98.739000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.640983250652, Press = -5.9763110117359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10423.256 -10423.256 -10507.453 -10507.453 325.8514 325.8514 28035.594 28035.594 1863.0494 1863.0494 17000 -10421.717 -10421.717 -10506.79 -10506.79 329.24095 329.24095 28044.13 28044.13 1453.1308 1453.1308 Loop time of 81.4991 on 1 procs for 1000 steps with 2000 atoms Performance: 1.060 ns/day, 22.639 hours/ns, 12.270 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.215 | 81.215 | 81.215 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075385 | 0.075385 | 0.075385 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.19751 | 0.19751 | 0.19751 | 0.0 | 0.24 Other | | 0.01155 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197098.0 ave 197098 max 197098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197098 Ave neighs/atom = 98.549000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.820421088776, Press = -7.97437040462416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10421.717 -10421.717 -10506.79 -10506.79 329.24095 329.24095 28044.13 28044.13 1453.1308 1453.1308 18000 -10422.195 -10422.195 -10508.402 -10508.402 333.62916 333.62916 28064.079 28064.079 413.99845 413.99845 Loop time of 70.5782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.605 hours/ns, 14.169 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.367 | 70.367 | 70.367 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026698 | 0.026698 | 0.026698 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.153 | 0.153 | 0.153 | 0.0 | 0.22 Other | | 0.0315 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196612.0 ave 196612 max 196612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196612 Ave neighs/atom = 98.306000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.011059308322, Press = -9.14539804120382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10422.195 -10422.195 -10508.402 -10508.402 333.62916 333.62916 28064.079 28064.079 413.99845 413.99845 19000 -10423.904 -10423.904 -10509.862 -10509.862 332.66691 332.66691 28079.65 28079.65 -657.97636 -657.97636 Loop time of 68.8057 on 1 procs for 1000 steps with 2000 atoms Performance: 1.256 ns/day, 19.113 hours/ns, 14.534 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.637 | 68.637 | 68.637 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026326 | 0.026326 | 0.026326 | 0.0 | 0.04 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.13096 | 0.13096 | 0.13096 | 0.0 | 0.19 Other | | 0.01139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196530.0 ave 196530 max 196530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196530 Ave neighs/atom = 98.265000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.912929046989, Press = -6.36166119154646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10423.904 -10423.904 -10509.862 -10509.862 332.66691 332.66691 28079.65 28079.65 -657.97636 -657.97636 20000 -10420.71 -10420.71 -10505.558 -10505.558 328.3719 328.3719 28085.306 28085.306 -601.5988 -601.5988 Loop time of 64.9195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.331 ns/day, 18.033 hours/ns, 15.404 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.711 | 64.711 | 64.711 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026297 | 0.026297 | 0.026297 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.17134 | 0.17134 | 0.17134 | 0.0 | 0.26 Other | | 0.01124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196270.0 ave 196270 max 196270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196270 Ave neighs/atom = 98.135000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.965327520888, Press = -4.12468000672521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10420.71 -10420.71 -10505.558 -10505.558 328.3719 328.3719 28085.306 28085.306 -601.5988 -601.5988 21000 -10425.193 -10425.193 -10508.804 -10508.804 323.5845 323.5845 28075.607 28075.607 -466.07047 -466.07047 Loop time of 66.1116 on 1 procs for 1000 steps with 2000 atoms Performance: 1.307 ns/day, 18.364 hours/ns, 15.126 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.919 | 65.919 | 65.919 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046448 | 0.046448 | 0.046448 | 0.0 | 0.07 Output | 5.5e-05 | 5.5e-05 | 5.5e-05 | 0.0 | 0.00 Modify | 0.13433 | 0.13433 | 0.13433 | 0.0 | 0.20 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196168.0 ave 196168 max 196168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196168 Ave neighs/atom = 98.084000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.97831725172, Press = -3.09462319409211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10425.193 -10425.193 -10508.804 -10508.804 323.5845 323.5845 28075.607 28075.607 -466.07047 -466.07047 22000 -10419.001 -10419.001 -10507.82 -10507.82 343.73779 343.73779 28090.82 28090.82 -1001.0082 -1001.0082 Loop time of 70.4928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.226 ns/day, 19.581 hours/ns, 14.186 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.322 | 70.322 | 70.322 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026744 | 0.026744 | 0.026744 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.13221 | 0.13221 | 0.13221 | 0.0 | 0.19 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196524.0 ave 196524 max 196524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196524 Ave neighs/atom = 98.262000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.121171019795, Press = -3.10538127256149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10419.001 -10419.001 -10507.82 -10507.82 343.73779 343.73779 28090.82 28090.82 -1001.0082 -1001.0082 23000 -10422.615 -10422.615 -10508.383 -10508.383 331.92992 331.92992 28104.6 28104.6 -1982.2781 -1982.2781 Loop time of 63.9482 on 1 procs for 1000 steps with 2000 atoms Performance: 1.351 ns/day, 17.763 hours/ns, 15.638 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.818 | 63.818 | 63.818 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027089 | 0.027089 | 0.027089 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091851 | 0.091851 | 0.091851 | 0.0 | 0.14 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196250.0 ave 196250 max 196250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196250 Ave neighs/atom = 98.125000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.186489782824, Press = -2.45356050816872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10422.615 -10422.615 -10508.383 -10508.383 331.92992 331.92992 28104.6 28104.6 -1982.2781 -1982.2781 24000 -10426.118 -10426.118 -10509.649 -10509.649 323.27031 323.27031 28113.252 28113.252 -2499.1689 -2499.1689 Loop time of 66.5551 on 1 procs for 1000 steps with 2000 atoms Performance: 1.298 ns/day, 18.488 hours/ns, 15.025 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.386 | 66.386 | 66.386 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026377 | 0.026377 | 0.026377 | 0.0 | 0.04 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.13127 | 0.13127 | 0.13127 | 0.0 | 0.20 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195914.0 ave 195914 max 195914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195914 Ave neighs/atom = 97.957000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.166527555485, Press = -0.813092449236293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10426.118 -10426.118 -10509.649 -10509.649 323.27031 323.27031 28113.252 28113.252 -2499.1689 -2499.1689 25000 -10420.582 -10420.582 -10505.872 -10505.872 330.08224 330.08224 28109.468 28109.468 -1862.5217 -1862.5217 Loop time of 65.7718 on 1 procs for 1000 steps with 2000 atoms Performance: 1.314 ns/day, 18.270 hours/ns, 15.204 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.581 | 65.581 | 65.581 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046754 | 0.046754 | 0.046754 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.17 Other | | 0.03132 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195988.0 ave 195988 max 195988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195988 Ave neighs/atom = 97.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.090680124139, Press = 1.0119483850059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10420.582 -10420.582 -10505.872 -10505.872 330.08224 330.08224 28109.468 28109.468 -1862.5217 -1862.5217 26000 -10423.486 -10423.486 -10508.258 -10508.258 328.07375 328.07375 28074.958 28074.958 -242.18166 -242.18166 Loop time of 62.568 on 1 procs for 1000 steps with 2000 atoms Performance: 1.381 ns/day, 17.380 hours/ns, 15.983 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.398 | 62.398 | 62.398 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026483 | 0.026483 | 0.026483 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.11171 | 0.11171 | 0.11171 | 0.0 | 0.18 Other | | 0.03137 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195756.0 ave 195756 max 195756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195756 Ave neighs/atom = 97.878000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.199931313414, Press = 0.23631094667777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10423.486 -10423.486 -10508.258 -10508.258 328.07375 328.07375 28074.958 28074.958 -242.18166 -242.18166 27000 -10421.231 -10421.231 -10508.319 -10508.319 337.03689 337.03689 28067.228 28067.228 369.41575 369.41575 Loop time of 63.9971 on 1 procs for 1000 steps with 2000 atoms Performance: 1.350 ns/day, 17.777 hours/ns, 15.626 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.798 | 63.798 | 63.798 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0565 | 0.0565 | 0.0565 | 0.0 | 0.09 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.13131 | 0.13131 | 0.13131 | 0.0 | 0.21 Other | | 0.01122 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196644.0 ave 196644 max 196644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196644 Ave neighs/atom = 98.322000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.259260078874, Press = -0.892709968061334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10421.231 -10421.231 -10508.319 -10508.319 337.03689 337.03689 28067.228 28067.228 369.41575 369.41575 28000 -10424.78 -10424.78 -10509.209 -10509.209 326.75154 326.75154 28054.472 28054.472 813.44228 813.44228 Loop time of 65.4471 on 1 procs for 1000 steps with 2000 atoms Performance: 1.320 ns/day, 18.180 hours/ns, 15.280 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.189 | 65.189 | 65.189 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052632 | 0.052632 | 0.052632 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.19388 | 0.19388 | 0.19388 | 0.0 | 0.30 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196766.0 ave 196766 max 196766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196766 Ave neighs/atom = 98.383000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.315655609306, Press = -1.23216325825546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10424.78 -10424.78 -10509.209 -10509.209 326.75154 326.75154 28054.472 28054.472 813.44228 813.44228 29000 -10424.979 -10424.979 -10511.169 -10511.169 333.56642 333.56642 28040.868 28040.868 1470.3584 1470.3584 Loop time of 61.8954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.396 ns/day, 17.193 hours/ns, 16.156 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.721 | 61.721 | 61.721 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02658 | 0.02658 | 0.02658 | 0.0 | 0.04 Output | 2.17e-05 | 2.17e-05 | 2.17e-05 | 0.0 | 0.00 Modify | 0.116 | 0.116 | 0.116 | 0.0 | 0.19 Other | | 0.03135 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197070.0 ave 197070 max 197070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197070 Ave neighs/atom = 98.535000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.171001667906, Press = -1.11034023719819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10424.979 -10424.979 -10511.169 -10511.169 333.56642 333.56642 28040.868 28040.868 1470.3584 1470.3584 30000 -10423.371 -10423.371 -10510.068 -10510.068 335.527 335.527 28010.68 28010.68 3255.8788 3255.8788 Loop time of 61.0209 on 1 procs for 1000 steps with 2000 atoms Performance: 1.416 ns/day, 16.950 hours/ns, 16.388 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.852 | 60.852 | 60.852 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026391 | 0.026391 | 0.026391 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13084 | 0.13084 | 0.13084 | 0.0 | 0.21 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197310.0 ave 197310 max 197310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197310 Ave neighs/atom = 98.655000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.160574521073, Press = -2.50181569208813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10423.371 -10423.371 -10510.068 -10510.068 335.527 335.527 28010.68 28010.68 3255.8788 3255.8788 31000 -10419.014 -10419.014 -10505.411 -10505.411 334.36315 334.36315 28034.612 28034.612 2520.2367 2520.2367 Loop time of 62.773 on 1 procs for 1000 steps with 2000 atoms Performance: 1.376 ns/day, 17.437 hours/ns, 15.930 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.602 | 62.602 | 62.602 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026538 | 0.026538 | 0.026538 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.13265 | 0.13265 | 0.13265 | 0.0 | 0.21 Other | | 0.01193 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197736.0 ave 197736 max 197736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197736 Ave neighs/atom = 98.868000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.158364446782, Press = -3.35454403329153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10419.014 -10419.014 -10505.411 -10505.411 334.36315 334.36315 28034.612 28034.612 2520.2367 2520.2367 32000 -10421.789 -10421.789 -10509.104 -10509.104 337.92082 337.92082 28062.334 28062.334 423.932 423.932 Loop time of 56.8441 on 1 procs for 1000 steps with 2000 atoms Performance: 1.520 ns/day, 15.790 hours/ns, 17.592 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.695 | 56.695 | 56.695 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046366 | 0.046366 | 0.046366 | 0.0 | 0.08 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.091428 | 0.091428 | 0.091428 | 0.0 | 0.16 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196958.0 ave 196958 max 196958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196958 Ave neighs/atom = 98.479000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.274509726348, Press = -3.11937770055195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10421.789 -10421.789 -10509.104 -10509.104 337.92082 337.92082 28062.334 28062.334 423.932 423.932 33000 -10423.901 -10423.901 -10508.052 -10508.052 325.67039 325.67039 28070.925 28070.925 17.557228 17.557228 Loop time of 57.9503 on 1 procs for 1000 steps with 2000 atoms Performance: 1.491 ns/day, 16.097 hours/ns, 17.256 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.81 | 57.81 | 57.81 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027436 | 0.027436 | 0.027436 | 0.0 | 0.05 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.10119 | 0.10119 | 0.10119 | 0.0 | 0.17 Other | | 0.01126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197044.0 ave 197044 max 197044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197044 Ave neighs/atom = 98.522000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.338582013526, Press = -2.56526901947253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10423.901 -10423.901 -10508.052 -10508.052 325.67039 325.67039 28070.925 28070.925 17.557228 17.557228 34000 -10416.087 -10416.087 -10503.453 -10503.453 338.11396 338.11396 28093.161 28093.161 -520.82309 -520.82309 Loop time of 57.8915 on 1 procs for 1000 steps with 2000 atoms Performance: 1.492 ns/day, 16.081 hours/ns, 17.274 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.683 | 57.683 | 57.683 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065988 | 0.065988 | 0.065988 | 0.0 | 0.11 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.11149 | 0.11149 | 0.11149 | 0.0 | 0.19 Other | | 0.03137 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196666.0 ave 196666 max 196666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196666 Ave neighs/atom = 98.333000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.43029387864, Press = -2.60413780782458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10416.087 -10416.087 -10503.453 -10503.453 338.11396 338.11396 28093.161 28093.161 -520.82309 -520.82309 35000 -10423.745 -10423.745 -10509.107 -10509.107 330.35976 330.35976 28116.971 28116.971 -2385.1497 -2385.1497 Loop time of 57.6232 on 1 procs for 1000 steps with 2000 atoms Performance: 1.499 ns/day, 16.006 hours/ns, 17.354 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.433 | 57.433 | 57.433 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026525 | 0.026525 | 0.026525 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.26 Other | | 0.01139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195750.0 ave 195750 max 195750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195750 Ave neighs/atom = 97.875000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.468317579695, Press = -3.59454423787085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10423.745 -10423.745 -10509.107 -10509.107 330.35976 330.35976 28116.971 28116.971 -2385.1497 -2385.1497 36000 -10419.308 -10419.308 -10506.397 -10506.397 337.04433 337.04433 28149.396 28149.396 -3881.9043 -3881.9043 Loop time of 61.072 on 1 procs for 1000 steps with 2000 atoms Performance: 1.415 ns/day, 16.964 hours/ns, 16.374 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.903 | 60.903 | 60.903 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046355 | 0.046355 | 0.046355 | 0.0 | 0.08 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.18 Other | | 0.01124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196012.0 ave 196012 max 196012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196012 Ave neighs/atom = 98.006000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.527206236839, Press = -2.11101796803663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10419.308 -10419.308 -10506.397 -10506.397 337.04433 337.04433 28149.396 28149.396 -3881.9043 -3881.9043 37000 -10423.989 -10423.989 -10508.875 -10508.875 328.51903 328.51903 28105.695 28105.695 -1976.7488 -1976.7488 Loop time of 60.6047 on 1 procs for 1000 steps with 2000 atoms Performance: 1.426 ns/day, 16.835 hours/ns, 16.500 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.439 | 60.439 | 60.439 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04089 | 0.04089 | 0.04089 | 0.0 | 0.07 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.11403 | 0.11403 | 0.11403 | 0.0 | 0.19 Other | | 0.0112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195158.0 ave 195158 max 195158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195158 Ave neighs/atom = 97.579000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.568454280427, Press = -0.873025515224264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10423.989 -10423.989 -10508.875 -10508.875 328.51903 328.51903 28105.695 28105.695 -1976.7488 -1976.7488 38000 -10419.7 -10419.7 -10507.009 -10507.009 337.89468 337.89468 28103.323 28103.323 -1459.1633 -1459.1633 Loop time of 56.9382 on 1 procs for 1000 steps with 2000 atoms Performance: 1.517 ns/day, 15.816 hours/ns, 17.563 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.758 | 56.758 | 56.758 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046498 | 0.046498 | 0.046498 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.091754 | 0.091754 | 0.091754 | 0.0 | 0.16 Other | | 0.04148 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195966.0 ave 195966 max 195966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195966 Ave neighs/atom = 97.983000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.614661888376, Press = -0.754444891359218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10419.7 -10419.7 -10507.009 -10507.009 337.89468 337.89468 28103.323 28103.323 -1459.1633 -1459.1633 39000 -10425.525 -10425.525 -10510.037 -10510.037 327.07177 327.07177 28085.427 28085.427 -763.85513 -763.85513 Loop time of 56.5692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.527 ns/day, 15.714 hours/ns, 17.677 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.42 | 56.42 | 56.42 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026341 | 0.026341 | 0.026341 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11148 | 0.11148 | 0.11148 | 0.0 | 0.20 Other | | 0.0113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195878.0 ave 195878 max 195878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195878 Ave neighs/atom = 97.939000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.598368350448, Press = -0.153380528394876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10425.525 -10425.525 -10510.037 -10510.037 327.07177 327.07177 28085.427 28085.427 -763.85513 -763.85513 40000 -10422.52 -10422.52 -10509.401 -10509.401 336.23742 336.23742 28077.234 28077.234 -316.89095 -316.89095 Loop time of 57.3682 on 1 procs for 1000 steps with 2000 atoms Performance: 1.506 ns/day, 15.936 hours/ns, 17.431 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.199 | 57.199 | 57.199 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046329 | 0.046329 | 0.046329 | 0.0 | 0.08 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.11148 | 0.11148 | 0.11148 | 0.0 | 0.19 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196664.0 ave 196664 max 196664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196664 Ave neighs/atom = 98.332000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.500451262742, Press = 0.717015132276651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10422.52 -10422.52 -10509.401 -10509.401 336.23742 336.23742 28077.234 28077.234 -316.89095 -316.89095 41000 -10425.641 -10425.641 -10511.714 -10511.714 333.1125 333.1125 28039.41 28039.41 1549.0265 1549.0265 Loop time of 58.2563 on 1 procs for 1000 steps with 2000 atoms Performance: 1.483 ns/day, 16.182 hours/ns, 17.166 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.106 | 58.106 | 58.106 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026835 | 0.026835 | 0.026835 | 0.0 | 0.05 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.11222 | 0.11222 | 0.11222 | 0.0 | 0.19 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196764.0 ave 196764 max 196764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196764 Ave neighs/atom = 98.382000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.467913101949, Press = 2.34963953143144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10425.641 -10425.641 -10511.714 -10511.714 333.1125 333.1125 28039.41 28039.41 1549.0265 1549.0265 42000 -10422.066 -10422.066 -10509.432 -10509.432 338.11842 338.11842 28036.928 28036.928 1895.4081 1895.4081 Loop time of 57.8382 on 1 procs for 1000 steps with 2000 atoms Performance: 1.494 ns/day, 16.066 hours/ns, 17.290 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.708 | 57.708 | 57.708 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026434 | 0.026434 | 0.026434 | 0.0 | 0.05 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.092509 | 0.092509 | 0.092509 | 0.0 | 0.16 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197670.0 ave 197670 max 197670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197670 Ave neighs/atom = 98.835000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.368592829783, Press = 0.624720460803711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10422.066 -10422.066 -10509.432 -10509.432 338.11842 338.11842 28036.928 28036.928 1895.4081 1895.4081 43000 -10423.246 -10423.246 -10509.333 -10509.333 333.1653 333.1653 28041.84 28041.84 1378.8497 1378.8497 Loop time of 60.7093 on 1 procs for 1000 steps with 2000 atoms Performance: 1.423 ns/day, 16.864 hours/ns, 16.472 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.576 | 60.576 | 60.576 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026263 | 0.026263 | 0.026263 | 0.0 | 0.04 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.095759 | 0.095759 | 0.095759 | 0.0 | 0.16 Other | | 0.01173 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197134.0 ave 197134 max 197134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197134 Ave neighs/atom = 98.567000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.414941315919, Press = -0.352645190450589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10423.246 -10423.246 -10509.333 -10509.333 333.1653 333.1653 28041.84 28041.84 1378.8497 1378.8497 44000 -10417.786 -10417.786 -10505.023 -10505.023 337.61741 337.61741 28045.285 28045.285 1653.9162 1653.9162 Loop time of 56.5311 on 1 procs for 1000 steps with 2000 atoms Performance: 1.528 ns/day, 15.703 hours/ns, 17.689 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.362 | 56.362 | 56.362 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026295 | 0.026295 | 0.026295 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.13169 | 0.13169 | 0.13169 | 0.0 | 0.23 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197252.0 ave 197252 max 197252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197252 Ave neighs/atom = 98.626000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.480578436704, Press = -0.706017726269092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10417.786 -10417.786 -10505.023 -10505.023 337.61741 337.61741 28045.285 28045.285 1653.9162 1653.9162 45000 -10420.752 -10420.752 -10508.25 -10508.25 338.62573 338.62573 28033.994 28033.994 2082.568 2082.568 Loop time of 56.4692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.530 ns/day, 15.686 hours/ns, 17.709 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.321 | 56.321 | 56.321 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046217 | 0.046217 | 0.046217 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.090842 | 0.090842 | 0.090842 | 0.0 | 0.16 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196596.0 ave 196596 max 196596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196596 Ave neighs/atom = 98.298000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.48173226525, Press = -1.37841594126715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10420.752 -10420.752 -10508.25 -10508.25 338.62573 338.62573 28033.994 28033.994 2082.568 2082.568 46000 -10421.768 -10421.768 -10510.096 -10510.096 341.83684 341.83684 28033.386 28033.386 1952.6748 1952.6748 Loop time of 57.366 on 1 procs for 1000 steps with 2000 atoms Performance: 1.506 ns/day, 15.935 hours/ns, 17.432 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.216 | 57.216 | 57.216 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026426 | 0.026426 | 0.026426 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11189 | 0.11189 | 0.11189 | 0.0 | 0.20 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197262.0 ave 197262 max 197262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197262 Ave neighs/atom = 98.631000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.469787853143, Press = -1.97125548770917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10421.768 -10421.768 -10510.096 -10510.096 341.83684 341.83684 28033.386 28033.386 1952.6748 1952.6748 47000 -10420.018 -10420.018 -10506.139 -10506.139 333.29438 333.29438 28054.448 28054.448 1103.0471 1103.0471 Loop time of 58.3007 on 1 procs for 1000 steps with 2000 atoms Performance: 1.482 ns/day, 16.195 hours/ns, 17.152 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.121 | 58.121 | 58.121 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026457 | 0.026457 | 0.026457 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.14199 | 0.14199 | 0.14199 | 0.0 | 0.24 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197290.0 ave 197290 max 197290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197290 Ave neighs/atom = 98.645000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.473751667605, Press = -2.55550045757558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10420.018 -10420.018 -10506.139 -10506.139 333.29438 333.29438 28054.448 28054.448 1103.0471 1103.0471 48000 -10429.181 -10429.181 -10510.946 -10510.946 316.4405 316.4405 28072.798 28072.798 -514.60958 -514.60958 Loop time of 59.4038 on 1 procs for 1000 steps with 2000 atoms Performance: 1.454 ns/day, 16.501 hours/ns, 16.834 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.214 | 59.214 | 59.214 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046405 | 0.046405 | 0.046405 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.13171 | 0.13171 | 0.13171 | 0.0 | 0.22 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196784.0 ave 196784 max 196784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196784 Ave neighs/atom = 98.392000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.453964356732, Press = -2.42401637212794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10429.181 -10429.181 -10510.946 -10510.946 316.4405 316.4405 28072.798 28072.798 -514.60958 -514.60958 49000 -10423.354 -10423.354 -10508.649 -10508.649 330.10201 330.10201 28085.52 28085.52 -740.66284 -740.66284 Loop time of 58.6461 on 1 procs for 1000 steps with 2000 atoms Performance: 1.473 ns/day, 16.291 hours/ns, 17.051 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.408 | 58.408 | 58.408 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035206 | 0.035206 | 0.035206 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.19172 | 0.19172 | 0.19172 | 0.0 | 0.33 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196638.0 ave 196638 max 196638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196638 Ave neighs/atom = 98.319000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.362232988145, Press = -1.2774974815788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10423.354 -10423.354 -10508.649 -10508.649 330.10201 330.10201 28085.52 28085.52 -740.66284 -740.66284 50000 -10422.501 -10422.501 -10506.714 -10506.714 325.91374 325.91374 28084.6 28084.6 -718.48378 -718.48378 Loop time of 57.9616 on 1 procs for 1000 steps with 2000 atoms Performance: 1.491 ns/day, 16.100 hours/ns, 17.253 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.791 | 57.791 | 57.791 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046525 | 0.046525 | 0.046525 | 0.0 | 0.08 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.19 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196216.0 ave 196216 max 196216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196216 Ave neighs/atom = 98.108000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.357664431496, Press = -1.03153047591907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10422.501 -10422.501 -10506.714 -10506.714 325.91374 325.91374 28084.6 28084.6 -718.48378 -718.48378 51000 -10425.889 -10425.889 -10511.9 -10511.9 332.87018 332.87018 28091.146 28091.146 -1484.0219 -1484.0219 Loop time of 58.9806 on 1 procs for 1000 steps with 2000 atoms Performance: 1.465 ns/day, 16.383 hours/ns, 16.955 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.746 | 58.746 | 58.746 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026312 | 0.026312 | 0.026312 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.19687 | 0.19687 | 0.19687 | 0.0 | 0.33 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196120.0 ave 196120 max 196120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196120 Ave neighs/atom = 98.060000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.319864100199, Press = -0.962016811051838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10425.889 -10425.889 -10511.9 -10511.9 332.87018 332.87018 28091.146 28091.146 -1484.0219 -1484.0219 52000 -10421.782 -10421.782 -10509.366 -10509.366 338.95731 338.95731 28125.743 28125.743 -2997.6719 -2997.6719 Loop time of 59.3836 on 1 procs for 1000 steps with 2000 atoms Performance: 1.455 ns/day, 16.495 hours/ns, 16.840 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.212 | 59.212 | 59.212 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026416 | 0.026416 | 0.026416 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.19 Other | | 0.03152 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196572.0 ave 196572 max 196572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196572 Ave neighs/atom = 98.286000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.341625397304, Press = -0.440736298994365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10421.782 -10421.782 -10509.366 -10509.366 338.95731 338.95731 28125.743 28125.743 -2997.6719 -2997.6719 53000 -10423.368 -10423.368 -10508.366 -10508.366 328.95121 328.95121 28122.23 28122.23 -2904.6879 -2904.6879 Loop time of 55.951 on 1 procs for 1000 steps with 2000 atoms Performance: 1.544 ns/day, 15.542 hours/ns, 17.873 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.802 | 55.802 | 55.802 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.11139 | 0.11139 | 0.11139 | 0.0 | 0.20 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195654.0 ave 195654 max 195654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195654 Ave neighs/atom = 97.827000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.358544625504, Press = 0.884264027829922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10423.368 -10423.368 -10508.366 -10508.366 328.95121 328.95121 28122.23 28122.23 -2904.6879 -2904.6879 54000 -10420.787 -10420.787 -10508.613 -10508.613 339.8937 339.8937 28092.586 28092.586 -1243.9186 -1243.9186 Loop time of 52.9909 on 1 procs for 1000 steps with 2000 atoms Performance: 1.630 ns/day, 14.720 hours/ns, 18.871 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.861 | 52.861 | 52.861 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026388 | 0.026388 | 0.026388 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091783 | 0.091783 | 0.091783 | 0.0 | 0.17 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195666.0 ave 195666 max 195666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195666 Ave neighs/atom = 97.833000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.38114719391, Press = 0.737320023187998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10420.787 -10420.787 -10508.613 -10508.613 339.8937 339.8937 28092.586 28092.586 -1243.9186 -1243.9186 55000 -10420.356 -10420.356 -10506.269 -10506.269 332.49279 332.49279 28068.948 28068.948 406.13799 406.13799 Loop time of 58.3185 on 1 procs for 1000 steps with 2000 atoms Performance: 1.482 ns/day, 16.200 hours/ns, 17.147 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.128 | 58.128 | 58.128 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046456 | 0.046456 | 0.046456 | 0.0 | 0.08 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.13256 | 0.13256 | 0.13256 | 0.0 | 0.23 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195992.0 ave 195992 max 195992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195992 Ave neighs/atom = 97.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.38198241247, Press = 0.424544675855644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10420.356 -10420.356 -10506.269 -10506.269 332.49279 332.49279 28068.948 28068.948 406.13799 406.13799 56000 -10422.181 -10422.181 -10509.117 -10509.117 336.45104 336.45104 28054.785 28054.785 848.80641 848.80641 Loop time of 54.3221 on 1 procs for 1000 steps with 2000 atoms Performance: 1.591 ns/day, 15.089 hours/ns, 18.409 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.151 | 54.151 | 54.151 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026412 | 0.026412 | 0.026412 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.13284 | 0.13284 | 0.13284 | 0.0 | 0.24 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196544.0 ave 196544 max 196544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196544 Ave neighs/atom = 98.272000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.440000644552, Press = 0.197658152464929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10422.181 -10422.181 -10509.117 -10509.117 336.45104 336.45104 28054.785 28054.785 848.80641 848.80641 57000 -10423.152 -10423.152 -10510.668 -10510.668 338.69719 338.69719 28046.766 28046.766 1296.1507 1296.1507 Loop time of 66.0672 on 1 procs for 1000 steps with 2000 atoms Performance: 1.308 ns/day, 18.352 hours/ns, 15.136 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.88 | 65.88 | 65.88 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026292 | 0.026292 | 0.026292 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.13644 | 0.13644 | 0.13644 | 0.0 | 0.21 Other | | 0.02477 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196946.0 ave 196946 max 196946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196946 Ave neighs/atom = 98.473000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.436828443707, Press = -0.023503068008881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10423.152 -10423.152 -10510.668 -10510.668 338.69719 338.69719 28046.766 28046.766 1296.1507 1296.1507 58000 -10419.793 -10419.793 -10509.1 -10509.1 345.62546 345.62546 28003.036 28003.036 3769.3019 3769.3019 Loop time of 73.2969 on 1 procs for 1000 steps with 2000 atoms Performance: 1.179 ns/day, 20.360 hours/ns, 13.643 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.149 | 73.149 | 73.149 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025999 | 0.025999 | 0.025999 | 0.0 | 0.04 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.11047 | 0.11047 | 0.11047 | 0.0 | 0.15 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197140.0 ave 197140 max 197140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197140 Ave neighs/atom = 98.570000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.432010772328, Press = 0.0414649920113363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10419.793 -10419.793 -10509.1 -10509.1 345.62546 345.62546 28003.036 28003.036 3769.3019 3769.3019 59000 -10422.298 -10422.298 -10507.782 -10507.782 330.83105 330.83105 27992.449 27992.449 4335.7761 4335.7761 Loop time of 74.6272 on 1 procs for 1000 steps with 2000 atoms Performance: 1.158 ns/day, 20.730 hours/ns, 13.400 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.358 | 74.358 | 74.358 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046387 | 0.046387 | 0.046387 | 0.0 | 0.06 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.2118 | 0.2118 | 0.2118 | 0.0 | 0.28 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197792.0 ave 197792 max 197792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197792 Ave neighs/atom = 98.896000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.469733579414, Press = -1.12389965496671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10422.298 -10422.298 -10507.782 -10507.782 330.83105 330.83105 27992.449 27992.449 4335.7761 4335.7761 60000 -10420.799 -10420.799 -10507.479 -10507.479 335.45995 335.45995 28032.643 28032.643 2235.5524 2235.5524 Loop time of 69.9581 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.433 hours/ns, 14.294 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.729 | 69.729 | 69.729 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025972 | 0.025972 | 0.025972 | 0.0 | 0.04 Output | 6.79e-05 | 6.79e-05 | 6.79e-05 | 0.0 | 0.00 Modify | 0.19124 | 0.19124 | 0.19124 | 0.0 | 0.27 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197954.0 ave 197954 max 197954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197954 Ave neighs/atom = 98.977000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.461725713479, Press = -1.18007934182819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10420.799 -10420.799 -10507.479 -10507.479 335.45995 335.45995 28032.643 28032.643 2235.5524 2235.5524 61000 -10425.851 -10425.851 -10510.902 -10510.902 329.15598 329.15598 28047.612 28047.612 1036.8769 1036.8769 Loop time of 63.848 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.736 hours/ns, 15.662 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.666 | 63.666 | 63.666 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025985 | 0.025985 | 0.025985 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.14544 | 0.14544 | 0.14544 | 0.0 | 0.23 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197330.0 ave 197330 max 197330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197330 Ave neighs/atom = 98.665000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.445289045527, Press = -1.08489809241353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10425.851 -10425.851 -10510.902 -10510.902 329.15598 329.15598 28047.612 28047.612 1036.8769 1036.8769 62000 -10421.939 -10421.939 -10506.766 -10506.766 328.28781 328.28781 28067.812 28067.812 304.20214 304.20214 Loop time of 72.869 on 1 procs for 1000 steps with 2000 atoms Performance: 1.186 ns/day, 20.241 hours/ns, 13.723 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.681 | 72.681 | 72.681 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026056 | 0.026056 | 0.026056 | 0.0 | 0.04 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.13115 | 0.13115 | 0.13115 | 0.0 | 0.18 Other | | 0.0312 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197282.0 ave 197282 max 197282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197282 Ave neighs/atom = 98.641000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.389996163496, Press = -1.15328600527892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10421.939 -10421.939 -10506.766 -10506.766 328.28781 328.28781 28067.812 28067.812 304.20214 304.20214 63000 -10423.489 -10423.489 -10509.39 -10509.39 332.44695 332.44695 28078.667 28078.667 -497.49007 -497.49007 Loop time of 67.4929 on 1 procs for 1000 steps with 2000 atoms Performance: 1.280 ns/day, 18.748 hours/ns, 14.816 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.265 | 67.265 | 67.265 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066139 | 0.066139 | 0.066139 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.1307 | 0.1307 | 0.1307 | 0.0 | 0.19 Other | | 0.0312 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196660.0 ave 196660 max 196660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196660 Ave neighs/atom = 98.330000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.381149546056, Press = -1.04206044326239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10423.489 -10423.489 -10509.39 -10509.39 332.44695 332.44695 28078.667 28078.667 -497.49007 -497.49007 64000 -10422.8 -10422.8 -10509.508 -10509.508 335.56624 335.56624 28088.082 28088.082 -757.25762 -757.25762 Loop time of 68.8938 on 1 procs for 1000 steps with 2000 atoms Performance: 1.254 ns/day, 19.137 hours/ns, 14.515 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.664 | 68.664 | 68.664 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026561 | 0.026561 | 0.026561 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.17209 | 0.17209 | 0.17209 | 0.0 | 0.25 Other | | 0.03129 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196364.0 ave 196364 max 196364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196364 Ave neighs/atom = 98.182000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.367994854219, Press = -1.04898034860063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10422.8 -10422.8 -10509.508 -10509.508 335.56624 335.56624 28088.082 28088.082 -757.25762 -757.25762 65000 -10423.698 -10423.698 -10508.799 -10508.799 329.35278 329.35278 28122.251 28122.251 -2720.7297 -2720.7297 Loop time of 68.2803 on 1 procs for 1000 steps with 2000 atoms Performance: 1.265 ns/day, 18.967 hours/ns, 14.646 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.051 | 68.051 | 68.051 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026124 | 0.026124 | 0.026124 | 0.0 | 0.04 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.19201 | 0.19201 | 0.19201 | 0.0 | 0.28 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196606.0 ave 196606 max 196606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196606 Ave neighs/atom = 98.303000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.405251674438, Press = -1.28146661466428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10423.698 -10423.698 -10508.799 -10508.799 329.35278 329.35278 28122.251 28122.251 -2720.7297 -2720.7297 66000 -10419.387 -10419.387 -10506.595 -10506.595 337.50296 337.50296 28144.256 28144.256 -3765.4657 -3765.4657 Loop time of 71.0854 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.746 hours/ns, 14.068 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.938 | 70.938 | 70.938 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025916 | 0.025916 | 0.025916 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.090598 | 0.090598 | 0.090598 | 0.0 | 0.13 Other | | 0.03119 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195772.0 ave 195772 max 195772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195772 Ave neighs/atom = 97.886000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.424054385067, Press = -0.644682463080507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10419.387 -10419.387 -10506.595 -10506.595 337.50296 337.50296 28144.256 28144.256 -3765.4657 -3765.4657 67000 -10423.552 -10423.552 -10508.94 -10508.94 330.46042 330.46042 28104.58 28104.58 -1953.9104 -1953.9104 Loop time of 66.7565 on 1 procs for 1000 steps with 2000 atoms Performance: 1.294 ns/day, 18.543 hours/ns, 14.980 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.527 | 66.527 | 66.527 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046351 | 0.046351 | 0.046351 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.17117 | 0.17117 | 0.17117 | 0.0 | 0.26 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195340.0 ave 195340 max 195340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195340 Ave neighs/atom = 97.670000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.454880354988, Press = -0.351176855237062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10423.552 -10423.552 -10508.94 -10508.94 330.46042 330.46042 28104.58 28104.58 -1953.9104 -1953.9104 68000 -10417.997 -10417.997 -10505.431 -10505.431 338.37991 338.37991 28100.87 28100.87 -1157.209 -1157.209 Loop time of 74.2103 on 1 procs for 1000 steps with 2000 atoms Performance: 1.164 ns/day, 20.614 hours/ns, 13.475 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.003 | 74.003 | 74.003 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025863 | 0.025863 | 0.025863 | 0.0 | 0.03 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.17064 | 0.17064 | 0.17064 | 0.0 | 0.23 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196142.0 ave 196142 max 196142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196142 Ave neighs/atom = 98.071000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.484043130698, Press = -0.0706485539569996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10417.997 -10417.997 -10505.431 -10505.431 338.37991 338.37991 28100.87 28100.87 -1157.209 -1157.209 69000 -10424.852 -10424.852 -10508.329 -10508.329 323.06539 323.06539 28084.236 28084.236 -946.55709 -946.55709 Loop time of 70.6837 on 1 procs for 1000 steps with 2000 atoms Performance: 1.222 ns/day, 19.634 hours/ns, 14.148 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.515 | 70.515 | 70.515 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046499 | 0.046499 | 0.046499 | 0.0 | 0.07 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.16 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195922.0 ave 195922 max 195922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195922 Ave neighs/atom = 97.961000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.491909748796, Press = 0.0191191786906504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10424.852 -10424.852 -10508.329 -10508.329 323.06539 323.06539 28084.236 28084.236 -946.55709 -946.55709 70000 -10421.042 -10421.042 -10508.09 -10508.09 336.88297 336.88297 28091.009 28091.009 -1040.1951 -1040.1951 Loop time of 73.2351 on 1 procs for 1000 steps with 2000 atoms Performance: 1.180 ns/day, 20.343 hours/ns, 13.655 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.898 | 72.898 | 72.898 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075947 | 0.075947 | 0.075947 | 0.0 | 0.10 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.23025 | 0.23025 | 0.23025 | 0.0 | 0.31 Other | | 0.03105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196084.0 ave 196084 max 196084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196084 Ave neighs/atom = 98.042000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.477262852233, Press = 0.152516447381622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10421.042 -10421.042 -10508.09 -10508.09 336.88297 336.88297 28091.009 28091.009 -1040.1951 -1040.1951 71000 -10426.035 -10426.035 -10509.591 -10509.591 323.36859 323.36859 28073.775 28073.775 -397.43016 -397.43016 Loop time of 69.9153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.421 hours/ns, 14.303 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.706 | 69.706 | 69.706 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0459 | 0.0459 | 0.0459 | 0.0 | 0.07 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.22 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196082.0 ave 196082 max 196082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196082 Ave neighs/atom = 98.041000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.433141393938, Press = 0.818439875291842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10426.035 -10426.035 -10509.591 -10509.591 323.36859 323.36859 28073.775 28073.775 -397.43016 -397.43016 72000 -10421.928 -10421.928 -10507.035 -10507.035 329.37344 329.37344 28055.246 28055.246 1009.1354 1009.1354 Loop time of 69.6239 on 1 procs for 1000 steps with 2000 atoms Performance: 1.241 ns/day, 19.340 hours/ns, 14.363 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.434 | 69.434 | 69.434 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04607 | 0.04607 | 0.04607 | 0.0 | 0.07 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.11294 | 0.11294 | 0.11294 | 0.0 | 0.16 Other | | 0.03116 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196642.0 ave 196642 max 196642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196642 Ave neighs/atom = 98.321000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.407161785684, Press = 1.09243025111572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10421.928 -10421.928 -10507.035 -10507.035 329.37344 329.37344 28055.246 28055.246 1009.1354 1009.1354 73000 -10425.827 -10425.827 -10507.232 -10507.232 315.04561 315.04561 28041.751 28041.751 1526.3793 1526.3793 Loop time of 66.8399 on 1 procs for 1000 steps with 2000 atoms Performance: 1.293 ns/day, 18.567 hours/ns, 14.961 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.604 | 66.604 | 66.604 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055663 | 0.055663 | 0.055663 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.22 Other | | 0.03092 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196854.0 ave 196854 max 196854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196854 Ave neighs/atom = 98.427000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.36221231861, Press = 0.421883654988102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10425.827 -10425.827 -10507.232 -10507.232 315.04561 315.04561 28041.751 28041.751 1526.3793 1526.3793 74000 -10419.815 -10419.815 -10508.502 -10508.502 343.22815 343.22815 28061.678 28061.678 685.89598 685.89598 Loop time of 82.6103 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.947 hours/ns, 12.105 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.39 | 82.39 | 82.39 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025874 | 0.025874 | 0.025874 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.18391 | 0.18391 | 0.18391 | 0.0 | 0.22 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196968.0 ave 196968 max 196968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196968 Ave neighs/atom = 98.484000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.355513777639, Press = -0.0775410061617697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10419.815 -10419.815 -10508.502 -10508.502 343.22815 343.22815 28061.678 28061.678 685.89598 685.89598 75000 -10426.019 -10426.019 -10507.908 -10507.908 316.91842 316.91842 28054.287 28054.287 1009.2551 1009.2551 Loop time of 89.3087 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.808 hours/ns, 11.197 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.112 | 89.112 | 89.112 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045823 | 0.045823 | 0.045823 | 0.0 | 0.05 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.14033 | 0.14033 | 0.14033 | 0.0 | 0.16 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196536.0 ave 196536 max 196536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196536 Ave neighs/atom = 98.268000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.329082088297, Press = -0.283551421747009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10426.019 -10426.019 -10507.908 -10507.908 316.91842 316.91842 28054.287 28054.287 1009.2551 1009.2551 76000 -10420.878 -10420.878 -10507.888 -10507.888 336.73629 336.73629 28067.38 28067.38 550.06763 550.06763 Loop time of 88.1993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.500 hours/ns, 11.338 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.961 | 87.961 | 87.961 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045652 | 0.045652 | 0.045652 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.16195 | 0.16195 | 0.16195 | 0.0 | 0.18 Other | | 0.03109 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197050.0 ave 197050 max 197050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197050 Ave neighs/atom = 98.525000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.289285786873, Press = -0.414020316989909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10420.878 -10420.878 -10507.888 -10507.888 336.73629 336.73629 28067.38 28067.38 550.06763 550.06763 77000 -10425.771 -10425.771 -10507.916 -10507.916 317.90956 317.90956 28071.592 28071.592 -16.237862 -16.237862 Loop time of 90.2244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.062 hours/ns, 11.083 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.04 | 90.04 | 90.04 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043708 | 0.043708 | 0.043708 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.12989 | 0.12989 | 0.12989 | 0.0 | 0.14 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196826.0 ave 196826 max 196826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196826 Ave neighs/atom = 98.413000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.262389902538, Press = -0.806125561329147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10425.771 -10425.771 -10507.916 -10507.916 317.90956 317.90956 28071.592 28071.592 -16.237862 -16.237862 78000 -10419.334 -10419.334 -10507.455 -10507.455 341.03926 341.03926 28103.906 28103.906 -1434.1269 -1434.1269 Loop time of 88.2375 on 1 procs for 1000 steps with 2000 atoms Performance: 0.979 ns/day, 24.510 hours/ns, 11.333 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.041 | 88.041 | 88.041 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035571 | 0.035571 | 0.035571 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.17 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196760.0 ave 196760 max 196760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196760 Ave neighs/atom = 98.380000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.27862468874, Press = -0.895389901526958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10419.334 -10419.334 -10507.455 -10507.455 341.03926 341.03926 28103.906 28103.906 -1434.1269 -1434.1269 79000 -10419.684 -10419.684 -10507.14 -10507.14 338.46227 338.46227 28123.176 28123.176 -2413.0233 -2413.0233 Loop time of 88.7339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.974 ns/day, 24.648 hours/ns, 11.270 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.478 | 88.478 | 88.478 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025609 | 0.025609 | 0.025609 | 0.0 | 0.03 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.19942 | 0.19942 | 0.19942 | 0.0 | 0.22 Other | | 0.03097 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195944.0 ave 195944 max 195944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195944 Ave neighs/atom = 97.972000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.341946990783, Press = -0.80001187084864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10419.684 -10419.684 -10507.14 -10507.14 338.46227 338.46227 28123.176 28123.176 -2413.0233 -2413.0233 80000 -10421.719 -10421.719 -10508.878 -10508.878 337.31511 337.31511 28130.055 28130.055 -3088.0639 -3088.0639 Loop time of 89.5253 on 1 procs for 1000 steps with 2000 atoms Performance: 0.965 ns/day, 24.868 hours/ns, 11.170 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.256 | 89.256 | 89.256 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045785 | 0.045785 | 0.045785 | 0.0 | 0.05 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.2127 | 0.2127 | 0.2127 | 0.0 | 0.24 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195656.0 ave 195656 max 195656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195656 Ave neighs/atom = 97.828000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.343577726582, Press = -0.217822789360481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10421.719 -10421.719 -10508.878 -10508.878 337.31511 337.31511 28130.055 28130.055 -3088.0639 -3088.0639 81000 -10425.137 -10425.137 -10509.193 -10509.193 325.30561 325.30561 28100.691 28100.691 -1693.3821 -1693.3821 Loop time of 89.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.964 ns/day, 24.895 hours/ns, 11.158 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.354 | 89.354 | 89.354 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045885 | 0.045885 | 0.045885 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.17059 | 0.17059 | 0.17059 | 0.0 | 0.19 Other | | 0.05242 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195706.0 ave 195706 max 195706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195706 Ave neighs/atom = 97.853000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 28071.0657121632 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0