# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.618837259709835*${_u_distance} variable latticeconst_converted equal 3.618837259709835*1 lattice diamond ${latticeconst_converted} lattice diamond 3.61883725970984 Lattice spacing in x,y,z = 3.61884 3.61884 3.61884 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1884 36.1884 36.1884) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.00131917 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXXkEAfnq/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXkEAfnq/ffield.reax.V_O_C_H C Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXkEAfnq/ffield.reax.V_O_C_H with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47392.2316391926 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47392.2316391926/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47392.2316391926/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47392.2316391926/(1*1*${_u_distance}) variable V0_metal equal 47392.2316391926/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47392.2316391926*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47392.2316391926 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*0.986923266716013 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1000 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/23.0605480120695 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/23.0605480120695 variable T_metal equal temp/${_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/0.986923266716013 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 1627 | 1627 | 1627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1585018.1 -68732.888 -1592007.8 -69035.992 293.15 293.15 47392.232 47392.232 6742.5628 6831.9018 1000 -1575285.8 -68310.856 -1582628.4 -68629.262 307.95061 307.95061 47416.984 47416.984 -2994.8441 -3034.5258 Loop time of 2632.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 731.172 hours/ns, 0.380 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1830.5 | 1830.5 | 1830.5 | 0.0 | 69.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39866 | 0.39866 | 0.39866 | 0.0 | 0.02 Output | 0.021882 | 0.021882 | 0.021882 | 0.0 | 0.00 Modify | 801.09 | 801.09 | 801.09 | 0.0 | 30.43 Other | | 0.2609 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.42028e+06 ave 6.42028e+06 max 6.42028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6420279 Ave neighs/atom = 802.535 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1575285.8 -68310.856 -1582628.4 -68629.262 307.95061 307.95061 47416.984 47416.984 -2994.8441 -3034.5258 2000 -1575731.2 -68330.17 -1582853 -68639.004 298.69217 298.69217 47418.951 47418.951 -1633.9063 -1655.5555 Loop time of 2824.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 784.510 hours/ns, 0.354 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2025 | 2025 | 2025 | 0.0 | 71.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35205 | 0.35205 | 0.35205 | 0.0 | 0.01 Output | 0.013774 | 0.013774 | 0.013774 | 0.0 | 0.00 Modify | 798.6 | 798.6 | 798.6 | 0.0 | 28.28 Other | | 0.2657 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49246e+06 ave 6.49246e+06 max 6.49246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492457 Ave neighs/atom = 811.557 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1575731.2 -68330.17 -1582853 -68639.004 298.69217 298.69217 47418.951 47418.951 -1633.9062 -1655.5555 3000 -1575496.3 -68319.985 -1582714.3 -68632.986 302.72304 302.72304 47413.91 47413.91 15587.683 15794.22 Loop time of 2805.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 779.250 hours/ns, 0.356 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2004.3 | 2004.3 | 2004.3 | 0.0 | 71.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38303 | 0.38303 | 0.38303 | 0.0 | 0.01 Output | 0.061951 | 0.061951 | 0.061951 | 0.0 | 0.00 Modify | 800.28 | 800.28 | 800.28 | 0.0 | 28.53 Other | | 0.2693 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49106e+06 ave 6.49106e+06 max 6.49106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491057 Ave neighs/atom = 811.382 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1575496.3 -68319.985 -1582714.3 -68632.986 302.72304 302.72304 47413.91 47413.91 15587.683 15794.22 4000 -1575414.2 -68316.427 -1582691.7 -68632.009 305.2193 305.2193 47425.575 47425.575 -11338.699 -11488.937 Loop time of 3027.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 840.859 hours/ns, 0.330 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2160.8 | 2160.8 | 2160.8 | 0.0 | 71.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36442 | 0.36442 | 0.36442 | 0.0 | 0.01 Output | 0.0058591 | 0.0058591 | 0.0058591 | 0.0 | 0.00 Modify | 865.56 | 865.56 | 865.56 | 0.0 | 28.59 Other | | 0.3516 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49174e+06 ave 6.49174e+06 max 6.49174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491740 Ave neighs/atom = 811.467 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1575414.2 -68316.427 -1582691.7 -68632.009 305.2193 305.2193 47425.575 47425.575 -11338.699 -11488.937 5000 -1575160.6 -68305.428 -1582619.3 -68628.868 312.81876 312.81876 47413.442 47413.442 -1080.9159 -1095.2381 Loop time of 3213.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 892.719 hours/ns, 0.311 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2277.3 | 2277.3 | 2277.3 | 0.0 | 70.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45596 | 0.45596 | 0.45596 | 0.0 | 0.01 Output | 0.007767 | 0.007767 | 0.007767 | 0.0 | 0.00 Modify | 935.71 | 935.71 | 935.71 | 0.0 | 29.12 Other | | 0.358 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48963e+06 ave 6.48963e+06 max 6.48963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489631 Ave neighs/atom = 811.204 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.822010208165, Press = -2400.05720860351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1575160.6 -68305.428 -1582619.3 -68628.868 312.81876 312.81876 47413.442 47413.442 -1080.9159 -1095.2381 6000 -1575166.3 -68305.673 -1582512 -68624.215 308.08149 308.08149 47422.846 47422.846 968.83917 981.67629 Loop time of 3236.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 898.912 hours/ns, 0.309 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2293.1 | 2293.1 | 2293.1 | 0.0 | 70.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40581 | 0.40581 | 0.40581 | 0.0 | 0.01 Output | 0.013329 | 0.013329 | 0.013329 | 0.0 | 0.00 Modify | 942.12 | 942.12 | 942.12 | 0.0 | 29.11 Other | | 0.4334 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49086e+06 ave 6.49086e+06 max 6.49086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490860 Ave neighs/atom = 811.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.86900298987, Press = 146.049544913811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1575166.3 -68305.673 -1582512 -68624.215 308.08149 308.08149 47422.846 47422.846 968.83918 981.6763 7000 -1575061.8 -68301.143 -1582390.4 -68618.941 307.36167 307.36167 47419.214 47419.214 9346.3741 9470.2136 Loop time of 3197.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 888.107 hours/ns, 0.313 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2261.4 | 2261.4 | 2261.4 | 0.0 | 70.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39943 | 0.39943 | 0.39943 | 0.0 | 0.01 Output | 0.0066628 | 0.0066628 | 0.0066628 | 0.0 | 0.00 Modify | 935.07 | 935.07 | 935.07 | 0.0 | 29.25 Other | | 0.283 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48984e+06 ave 6.48984e+06 max 6.48984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489839 Ave neighs/atom = 811.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.097146479802, Press = 161.577428013355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1575061.8 -68301.143 -1582390.4 -68618.941 307.36167 307.36167 47419.214 47419.214 9346.3741 9470.2136 8000 -1575130.4 -68304.116 -1582518.9 -68624.516 309.87845 309.87845 47428.718 47428.718 9613.5726 9740.9524 Loop time of 3236.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 898.910 hours/ns, 0.309 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2293.8 | 2293.8 | 2293.8 | 0.0 | 70.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4506 | 0.4506 | 0.4506 | 0.0 | 0.01 Output | 0.0040302 | 0.0040302 | 0.0040302 | 0.0 | 0.00 Modify | 941.44 | 941.44 | 941.44 | 0.0 | 29.09 Other | | 0.3446 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49017e+06 ave 6.49017e+06 max 6.49017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490168 Ave neighs/atom = 811.271 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.381181940319, Press = 56.105409022114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1575130.4 -68304.116 -1582518.9 -68624.516 309.87845 309.87845 47428.718 47428.718 9613.5726 9740.9524 9000 -1575122.8 -68303.787 -1582426.1 -68620.489 306.30314 306.30314 47429.628 47429.628 -24586.206 -24911.973 Loop time of 3194.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 887.486 hours/ns, 0.313 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2253 | 2253 | 2253 | 0.0 | 70.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46321 | 0.46321 | 0.46321 | 0.0 | 0.01 Output | 0.010371 | 0.010371 | 0.010371 | 0.0 | 0.00 Modify | 941.24 | 941.24 | 941.24 | 0.0 | 29.46 Other | | 0.2681 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48883e+06 ave 6.48883e+06 max 6.48883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488830 Ave neighs/atom = 811.104 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.902475795989, Press = 195.292045367199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1575122.8 -68303.787 -1582426.1 -68620.489 306.30314 306.30314 47429.628 47429.628 -24586.206 -24911.973 10000 -1575028.3 -68299.69 -1582422.8 -68620.346 310.12665 310.12665 47415.586 47415.586 32483.442 32913.848 Loop time of 3141.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 872.590 hours/ns, 0.318 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2211.4 | 2211.4 | 2211.4 | 0.0 | 70.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39704 | 0.39704 | 0.39704 | 0.0 | 0.01 Output | 0.0025468 | 0.0025468 | 0.0025468 | 0.0 | 0.00 Modify | 929.41 | 929.41 | 929.41 | 0.0 | 29.59 Other | | 0.137 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48884e+06 ave 6.48884e+06 max 6.48884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488845 Ave neighs/atom = 811.106 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.031408888721, Press = -43.0652938773371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1575028.3 -68299.69 -1582422.8 -68620.346 310.12665 310.12665 47415.586 47415.586 32483.442 32913.848 11000 -1575105.2 -68303.026 -1582388.1 -68618.84 305.44315 305.44315 47424.152 47424.152 15859.084 16069.217 Loop time of 3186.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 885.125 hours/ns, 0.314 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2244.6 | 2244.6 | 2244.6 | 0.0 | 70.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4026 | 0.4026 | 0.4026 | 0.0 | 0.01 Output | 0.0039539 | 0.0039539 | 0.0039539 | 0.0 | 0.00 Modify | 941.21 | 941.21 | 941.21 | 0.0 | 29.54 Other | | 0.2631 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49056e+06 ave 6.49056e+06 max 6.49056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490555 Ave neighs/atom = 811.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.184865496607, Press = -50.8425245038551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1575105.2 -68303.026 -1582388.1 -68618.84 305.44315 305.44315 47424.152 47424.152 15859.084 16069.217 12000 -1575102.7 -68302.917 -1582415.9 -68620.048 306.71712 306.71712 47426.812 47426.812 3822.9203 3873.574 Loop time of 3161.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 878.128 hours/ns, 0.316 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2217.4 | 2217.4 | 2217.4 | 0.0 | 70.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37129 | 0.37129 | 0.37129 | 0.0 | 0.01 Output | 0.0044222 | 0.0044222 | 0.0044222 | 0.0 | 0.00 Modify | 943.28 | 943.28 | 943.28 | 0.0 | 29.84 Other | | 0.1949 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48941e+06 ave 6.48941e+06 max 6.48941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489413 Ave neighs/atom = 811.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.110844432447, Press = 83.955854221683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1575102.7 -68302.917 -1582415.9 -68620.048 306.71712 306.71712 47426.812 47426.812 3822.9203 3873.574 13000 -1575049.9 -68300.628 -1582443.5 -68621.243 310.08673 310.08673 47416.874 47416.874 -4786.1597 -4849.5764 Loop time of 3161.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 878.231 hours/ns, 0.316 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2220.9 | 2220.9 | 2220.9 | 0.0 | 70.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43459 | 0.43459 | 0.43459 | 0.0 | 0.01 Output | 0.004122 | 0.004122 | 0.004122 | 0.0 | 0.00 Modify | 940.01 | 940.01 | 940.01 | 0.0 | 29.73 Other | | 0.2399 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48943e+06 ave 6.48943e+06 max 6.48943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489434 Ave neighs/atom = 811.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.085725691953, Press = 57.1659567634948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1575049.9 -68300.628 -1582443.5 -68621.243 310.08673 310.08673 47416.874 47416.874 -4786.1597 -4849.5764 14000 -1575100.3 -68302.815 -1582478.4 -68622.757 309.43625 309.43625 47424.233 47424.233 22144.613 22438.029 Loop time of 3188.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 885.825 hours/ns, 0.314 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2249 | 2249 | 2249 | 0.0 | 70.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37301 | 0.37301 | 0.37301 | 0.0 | 0.01 Output | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 0.00 Modify | 939.37 | 939.37 | 939.37 | 0.0 | 29.46 Other | | 0.2109 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49049e+06 ave 6.49049e+06 max 6.49049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490487 Ave neighs/atom = 811.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.190518099405, Press = 76.7336046725018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1575100.3 -68302.815 -1582478.4 -68622.757 309.43625 309.43625 47424.233 47424.233 22144.613 22438.029 15000 -1575167.4 -68305.725 -1582526 -68624.821 308.61818 308.61818 47421.066 47421.066 17043.193 17269.016 Loop time of 3184.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 884.645 hours/ns, 0.314 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2252 | 2252 | 2252 | 0.0 | 70.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44707 | 0.44707 | 0.44707 | 0.0 | 0.01 Output | 0.006227 | 0.006227 | 0.006227 | 0.0 | 0.00 Modify | 932.15 | 932.15 | 932.15 | 0.0 | 29.27 Other | | 0.162 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48943e+06 ave 6.48943e+06 max 6.48943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489434 Ave neighs/atom = 811.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.078383938862, Press = 108.76767304666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1575167.4 -68305.725 -1582526 -68624.821 308.61818 308.61818 47421.066 47421.066 17043.193 17269.016 16000 -1575113.5 -68303.385 -1582444.3 -68621.28 307.45653 307.45653 47427.97 47427.97 -4552.7388 -4613.0626 Loop time of 3211.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 892.138 hours/ns, 0.311 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2270.2 | 2270.2 | 2270.2 | 0.0 | 70.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39518 | 0.39518 | 0.39518 | 0.0 | 0.01 Output | 0.0051129 | 0.0051129 | 0.0051129 | 0.0 | 0.00 Modify | 940.91 | 940.91 | 940.91 | 0.0 | 29.30 Other | | 0.1777 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49005e+06 ave 6.49005e+06 max 6.49005e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490048 Ave neighs/atom = 811.256 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.108046369515, Press = 121.748752590007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1575113.5 -68303.385 -1582444.3 -68621.28 307.45653 307.45653 47427.97 47427.97 -4552.7388 -4613.0626 17000 -1575125.5 -68303.904 -1582512.6 -68624.241 309.8187 309.8187 47423.349 47423.349 28349.841 28725.476 Loop time of 3233.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 898.274 hours/ns, 0.309 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2287.4 | 2287.4 | 2287.4 | 0.0 | 70.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42743 | 0.42743 | 0.42743 | 0.0 | 0.01 Output | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 0.00 Modify | 945.63 | 945.63 | 945.63 | 0.0 | 29.24 Other | | 0.2802 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48872e+06 ave 6.48872e+06 max 6.48872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488715 Ave neighs/atom = 811.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.16768810767, Press = 47.5285776623395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1575125.5 -68303.904 -1582512.6 -68624.241 309.8187 309.8187 47423.349 47423.349 28349.841 28725.476 18000 -1575093.1 -68302.501 -1582467.5 -68622.284 309.28226 309.28226 47430.049 47430.049 -12080.744 -12240.814 Loop time of 3124.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 867.879 hours/ns, 0.320 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2195.5 | 2195.5 | 2195.5 | 0.0 | 70.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40316 | 0.40316 | 0.40316 | 0.0 | 0.01 Output | 0.030566 | 0.030566 | 0.030566 | 0.0 | 0.00 Modify | 928.15 | 928.15 | 928.15 | 0.0 | 29.71 Other | | 0.2451 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48951e+06 ave 6.48951e+06 max 6.48951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489508 Ave neighs/atom = 811.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.086133032348, Press = 90.5334908109681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1575093.1 -68302.501 -1582467.5 -68622.284 309.28226 309.28226 47430.049 47430.049 -12080.744 -12240.814 19000 -1575061.9 -68301.148 -1582406.4 -68619.636 308.03036 308.03036 47416.888 47416.888 -4047.8251 -4101.4588 Loop time of 3136.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 871.262 hours/ns, 0.319 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2194.5 | 2194.5 | 2194.5 | 0.0 | 69.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44768 | 0.44768 | 0.44768 | 0.0 | 0.01 Output | 0.0032189 | 0.0032189 | 0.0032189 | 0.0 | 0.00 Modify | 941.39 | 941.39 | 941.39 | 0.0 | 30.01 Other | | 0.2094 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488679 Ave neighs/atom = 811.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.072800656062, Press = 92.2051577009755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1575061.9 -68301.148 -1582406.4 -68619.636 308.03036 308.03036 47416.888 47416.888 -4047.8251 -4101.4588 20000 -1575039.3 -68300.168 -1582380.6 -68618.516 307.89483 307.89483 47425.966 47425.966 -21769.005 -22057.444 Loop time of 3173.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 881.563 hours/ns, 0.315 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2235.4 | 2235.4 | 2235.4 | 0.0 | 70.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43889 | 0.43889 | 0.43889 | 0.0 | 0.01 Output | 0.004935 | 0.004935 | 0.004935 | 0.0 | 0.00 Modify | 937.5 | 937.5 | 937.5 | 0.0 | 29.54 Other | | 0.2654 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49117e+06 ave 6.49117e+06 max 6.49117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491172 Ave neighs/atom = 811.396 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.181567327173, Press = 60.1997356447119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1575039.3 -68300.168 -1582380.6 -68618.516 307.89483 307.89483 47425.966 47425.966 -21769.005 -22057.444 21000 -1575105.2 -68303.024 -1582473.7 -68622.552 309.03552 309.03552 47430.857 47430.857 -33839.364 -34287.736 Loop time of 3168.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 880.128 hours/ns, 0.316 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2229.5 | 2229.5 | 2229.5 | 0.0 | 70.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43344 | 0.43344 | 0.43344 | 0.0 | 0.01 Output | 0.0056911 | 0.0056911 | 0.0056911 | 0.0 | 0.00 Modify | 938.22 | 938.22 | 938.22 | 0.0 | 29.61 Other | | 0.318 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48956e+06 ave 6.48956e+06 max 6.48956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489562 Ave neighs/atom = 811.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.165428317239, Press = 39.3007503949416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1575105.2 -68303.024 -1582473.7 -68622.552 309.03552 309.03552 47430.857 47430.857 -33839.364 -34287.736 22000 -1575187.8 -68306.608 -1582518.2 -68624.483 307.43723 307.43723 47433 47433 -6762.9934 -6852.6031 Loop time of 3170.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 880.582 hours/ns, 0.315 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2220.9 | 2220.9 | 2220.9 | 0.0 | 70.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41173 | 0.41173 | 0.41173 | 0.0 | 0.01 Output | 0.041165 | 0.041165 | 0.041165 | 0.0 | 0.00 Modify | 948.45 | 948.45 | 948.45 | 0.0 | 29.92 Other | | 0.285 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48876e+06 ave 6.48876e+06 max 6.48876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488758 Ave neighs/atom = 811.095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.124823747561, Press = 75.7773085192874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1575187.8 -68306.608 -1582518.2 -68624.483 307.43723 307.43723 47433 47433 -6762.9934 -6852.6031 23000 -1575224.4 -68308.193 -1582556.9 -68626.162 307.528 307.528 47427.013 47427.013 3296.9919 3340.677 Loop time of 3129.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 869.192 hours/ns, 0.320 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2203.7 | 2203.7 | 2203.7 | 0.0 | 70.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43132 | 0.43132 | 0.43132 | 0.0 | 0.01 Output | 0.0079789 | 0.0079789 | 0.0079789 | 0.0 | 0.00 Modify | 924.85 | 924.85 | 924.85 | 0.0 | 29.56 Other | | 0.1366 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48831e+06 ave 6.48831e+06 max 6.48831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488313 Ave neighs/atom = 811.039 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.02203218628, Press = 19.1203275217886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1575224.4 -68308.193 -1582556.9 -68626.162 307.528 307.528 47427.013 47427.013 3296.9919 3340.677 24000 -1575246.6 -68309.158 -1582568.5 -68626.664 307.07958 307.07958 47416.569 47416.569 17360.509 17590.536 Loop time of 3153.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 875.983 hours/ns, 0.317 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2217.2 | 2217.2 | 2217.2 | 0.0 | 70.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38685 | 0.38685 | 0.38685 | 0.0 | 0.01 Output | 0.0019681 | 0.0019681 | 0.0019681 | 0.0 | 0.00 Modify | 935.65 | 935.65 | 935.65 | 0.0 | 29.67 Other | | 0.2962 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48866e+06 ave 6.48866e+06 max 6.48866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488658 Ave neighs/atom = 811.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.002383475769, Press = -16.1538618273263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1575246.6 -68309.158 -1582568.5 -68626.664 307.07958 307.07958 47416.569 47416.569 17360.509 17590.536 25000 -1575208.9 -68307.52 -1582587.7 -68627.499 309.47189 309.47189 47435.892 47435.892 -13638.507 -13819.217 Loop time of 3135.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 870.863 hours/ns, 0.319 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2203 | 2203 | 2203 | 0.0 | 70.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40283 | 0.40283 | 0.40283 | 0.0 | 0.01 Output | 0.014081 | 0.014081 | 0.014081 | 0.0 | 0.00 Modify | 931.54 | 931.54 | 931.54 | 0.0 | 29.71 Other | | 0.1309 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48958e+06 ave 6.48958e+06 max 6.48958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489585 Ave neighs/atom = 811.198 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.961842565394, Press = 6.86439173806731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1575208.9 -68307.52 -1582587.7 -68627.499 309.47189 309.47189 47435.892 47435.892 -13638.507 -13819.217 26000 -1575108.2 -68303.157 -1582448.8 -68621.473 307.86367 307.86367 47430.195 47430.195 -7168.7956 -7263.7822 Loop time of 3165.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 879.230 hours/ns, 0.316 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2225.5 | 2225.5 | 2225.5 | 0.0 | 70.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40955 | 0.40955 | 0.40955 | 0.0 | 0.01 Output | 0.017805 | 0.017805 | 0.017805 | 0.0 | 0.00 Modify | 939.13 | 939.13 | 939.13 | 0.0 | 29.67 Other | | 0.1889 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48773e+06 ave 6.48773e+06 max 6.48773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487733 Ave neighs/atom = 810.967 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.942988399356, Press = -27.8651787909492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1575108.2 -68303.157 -1582448.8 -68621.473 307.86367 307.86367 47430.195 47430.195 -7168.7956 -7263.7822 27000 -1575164.5 -68305.599 -1582527.8 -68624.898 308.81476 308.81476 47429.749 47429.749 -27174.181 -27534.238 Loop time of 3140.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 872.287 hours/ns, 0.318 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2209 | 2209 | 2209 | 0.0 | 70.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39528 | 0.39528 | 0.39528 | 0.0 | 0.01 Output | 0.0060279 | 0.0060279 | 0.0060279 | 0.0 | 0.00 Modify | 930.66 | 930.66 | 930.66 | 0.0 | 29.64 Other | | 0.224 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4886e+06 ave 6.4886e+06 max 6.4886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488598 Ave neighs/atom = 811.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.937086838737, Press = -0.390647676061431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1575164.5 -68305.599 -1582527.8 -68624.898 308.81476 308.81476 47429.749 47429.749 -27174.181 -27534.238 28000 -1575026.6 -68299.616 -1582371.4 -68618.119 308.0445 308.0445 47422.921 47422.921 -16791.936 -17014.429 Loop time of 3137.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 871.562 hours/ns, 0.319 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2204 | 2204 | 2204 | 0.0 | 70.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37458 | 0.37458 | 0.37458 | 0.0 | 0.01 Output | 0.0048199 | 0.0048199 | 0.0048199 | 0.0 | 0.00 Modify | 932.94 | 932.94 | 932.94 | 0.0 | 29.73 Other | | 0.2845 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48869e+06 ave 6.48869e+06 max 6.48869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488693 Ave neighs/atom = 811.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.975294212442, Press = -26.4702046557674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1575026.6 -68299.616 -1582371.4 -68618.119 308.0445 308.0445 47422.921 47422.921 -16791.936 -17014.429 29000 -1575154.5 -68305.162 -1582515 -68624.343 308.69927 308.69927 47437.034 47437.034 -1663.5725 -1685.6149 Loop time of 3162.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 878.441 hours/ns, 0.316 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2216.9 | 2216.9 | 2216.9 | 0.0 | 70.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3955 | 0.3955 | 0.3955 | 0.0 | 0.01 Output | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.00 Modify | 944.92 | 944.92 | 944.92 | 0.0 | 29.88 Other | | 0.1842 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48998e+06 ave 6.48998e+06 max 6.48998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489976 Ave neighs/atom = 811.247 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.015586461945, Press = -38.1328417344795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1575154.5 -68305.162 -1582515 -68624.343 308.69927 308.69927 47437.034 47437.034 -1663.5725 -1685.6149 30000 -1575136.6 -68304.387 -1582480.6 -68622.854 308.00907 308.00907 47421.751 47421.751 3715.7521 3764.9858 Loop time of 3144.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 873.581 hours/ns, 0.318 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2209.2 | 2209.2 | 2209.2 | 0.0 | 70.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40199 | 0.40199 | 0.40199 | 0.0 | 0.01 Output | 0.0087152 | 0.0087152 | 0.0087152 | 0.0 | 0.00 Modify | 935.11 | 935.11 | 935.11 | 0.0 | 29.73 Other | | 0.2217 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48734e+06 ave 6.48734e+06 max 6.48734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487340 Ave neighs/atom = 810.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.014192223925, Press = 1.7893283807618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1575136.6 -68304.387 -1582480.6 -68622.854 308.00907 308.00907 47421.751 47421.751 3715.7521 3764.9858 31000 -1575131.5 -68304.165 -1582592.6 -68627.709 312.92013 312.92013 47422.073 47422.073 -7266.9198 -7363.2065 Loop time of 3155.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 876.465 hours/ns, 0.317 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2213.9 | 2213.9 | 2213.9 | 0.0 | 70.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38586 | 0.38586 | 0.38586 | 0.0 | 0.01 Output | 0.0062449 | 0.0062449 | 0.0062449 | 0.0 | 0.00 Modify | 940.85 | 940.85 | 940.85 | 0.0 | 29.82 Other | | 0.1577 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48973e+06 ave 6.48973e+06 max 6.48973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489731 Ave neighs/atom = 811.216 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.083232242872, Press = -14.1508578031833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1575131.5 -68304.165 -1582592.6 -68627.709 312.92013 312.92013 47422.073 47422.073 -7266.9198 -7363.2065 32000 -1575132.5 -68304.211 -1582557.6 -68626.193 311.40867 311.40867 47414.701 47414.701 29971.941 30369.07 Loop time of 3159.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 877.747 hours/ns, 0.316 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2191.3 | 2191.3 | 2191.3 | 0.0 | 69.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37559 | 0.37559 | 0.37559 | 0.0 | 0.01 Output | 0.015824 | 0.015824 | 0.015824 | 0.0 | 0.00 Modify | 967.99 | 967.99 | 967.99 | 0.0 | 30.63 Other | | 0.1605 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48995e+06 ave 6.48995e+06 max 6.48995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489954 Ave neighs/atom = 811.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.063295638355, Press = 25.087180523275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1575132.5 -68304.211 -1582557.6 -68626.193 311.40867 311.40867 47414.701 47414.701 29971.941 30369.07 33000 -1575044 -68300.372 -1582427.1 -68620.534 309.64927 309.64927 47439.392 47439.392 -22081.703 -22374.286 Loop time of 3192.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 886.752 hours/ns, 0.313 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2214.4 | 2214.4 | 2214.4 | 0.0 | 69.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43007 | 0.43007 | 0.43007 | 0.0 | 0.01 Output | 0.0078659 | 0.0078659 | 0.0078659 | 0.0 | 0.00 Modify | 977.29 | 977.29 | 977.29 | 0.0 | 30.61 Other | | 0.2151 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49078e+06 ave 6.49078e+06 max 6.49078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490777 Ave neighs/atom = 811.347 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.093663969649, Press = 0.0492323997754659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1575044 -68300.372 -1582427.1 -68620.534 309.64927 309.64927 47439.392 47439.392 -22081.703 -22374.286 34000 -1575226.9 -68308.302 -1582542.9 -68625.557 306.83661 306.83661 47436.09 47436.09 -41557.747 -42108.387 Loop time of 3074.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 854.023 hours/ns, 0.325 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2101.5 | 2101.5 | 2101.5 | 0.0 | 68.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46822 | 0.46822 | 0.46822 | 0.0 | 0.02 Output | 0.004586 | 0.004586 | 0.004586 | 0.0 | 0.00 Modify | 972.37 | 972.37 | 972.37 | 0.0 | 31.63 Other | | 0.1602 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48719e+06 ave 6.48719e+06 max 6.48719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487191 Ave neighs/atom = 810.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.119444850965, Press = 4.59433337391887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1575226.9 -68308.302 -1582542.9 -68625.557 306.83661 306.83661 47436.09 47436.09 -41557.747 -42108.387 35000 -1575308.4 -68311.838 -1582678 -68631.413 309.08085 309.08085 47421.427 47421.427 12001.42 12160.439 Loop time of 3070.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 853.018 hours/ns, 0.326 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2106.2 | 2106.2 | 2106.2 | 0.0 | 68.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44332 | 0.44332 | 0.44332 | 0.0 | 0.01 Output | 0.0056999 | 0.0056999 | 0.0056999 | 0.0 | 0.00 Modify | 964.02 | 964.02 | 964.02 | 0.0 | 31.39 Other | | 0.1696 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48749e+06 ave 6.48749e+06 max 6.48749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487492 Ave neighs/atom = 810.937 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.069938245885, Press = 2.96241051947754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1575308.4 -68311.838 -1582678 -68631.413 309.08085 309.08085 47421.427 47421.427 12001.42 12160.439 36000 -1575020.1 -68299.334 -1582540.6 -68625.454 315.41157 315.41157 47424.354 47424.354 -1082.3304 -1096.6713 Loop time of 3057.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 849.211 hours/ns, 0.327 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2100.2 | 2100.2 | 2100.2 | 0.0 | 68.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48313 | 0.48313 | 0.48313 | 0.0 | 0.02 Output | 0.0064511 | 0.0064511 | 0.0064511 | 0.0 | 0.00 Modify | 956.36 | 956.36 | 956.36 | 0.0 | 31.28 Other | | 0.1041 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48958e+06 ave 6.48958e+06 max 6.48958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489575 Ave neighs/atom = 811.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.048073646159, Press = -2.78612643725468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1575020.1 -68299.334 -1582540.6 -68625.454 315.41157 315.41157 47424.354 47424.354 -1082.3304 -1096.6713 37000 -1575020.6 -68299.358 -1582329 -68616.278 306.5127 306.5127 47425.805 47425.805 -9681.2867 -9809.5637 Loop time of 3065.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 851.603 hours/ns, 0.326 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2110.8 | 2110.8 | 2110.8 | 0.0 | 68.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41795 | 0.41795 | 0.41795 | 0.0 | 0.01 Output | 0.0076511 | 0.0076511 | 0.0076511 | 0.0 | 0.00 Modify | 954.41 | 954.41 | 954.41 | 0.0 | 31.13 Other | | 0.1684 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48844e+06 ave 6.48844e+06 max 6.48844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488444 Ave neighs/atom = 811.056 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.106498948753, Press = 5.02325598025848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1575020.6 -68299.358 -1582329 -68616.278 306.5127 306.5127 47425.805 47425.805 -9681.2867 -9809.5637 38000 -1575038 -68300.112 -1582451.1 -68621.576 310.9077 310.9077 47425.881 47425.881 -4302.6382 -4359.6482 Loop time of 3023.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 839.955 hours/ns, 0.331 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2072 | 2072 | 2072 | 0.0 | 68.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47429 | 0.47429 | 0.47429 | 0.0 | 0.02 Output | 0.007051 | 0.007051 | 0.007051 | 0.0 | 0.00 Modify | 951.21 | 951.21 | 951.21 | 0.0 | 31.46 Other | | 0.1191 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48915e+06 ave 6.48915e+06 max 6.48915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489147 Ave neighs/atom = 811.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.124893836742, Press = 35.075955154771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1575038 -68300.112 -1582451.1 -68621.576 310.9077 310.9077 47425.881 47425.881 -4302.6382 -4359.6482 39000 -1575092.6 -68302.479 -1582383.4 -68618.638 305.77733 305.77733 47424.382 47424.382 28547.85 28926.109 Loop time of 3032.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 842.361 hours/ns, 0.330 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2080.2 | 2080.2 | 2080.2 | 0.0 | 68.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46858 | 0.46858 | 0.46858 | 0.0 | 0.02 Output | 0.003444 | 0.003444 | 0.003444 | 0.0 | 0.00 Modify | 951.71 | 951.71 | 951.71 | 0.0 | 31.38 Other | | 0.1442 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48919e+06 ave 6.48919e+06 max 6.48919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489187 Ave neighs/atom = 811.148 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.120786903633, Press = 53.173613881057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1575092.6 -68302.479 -1582383.4 -68618.638 305.77733 305.77733 47424.382 47424.382 28547.85 28926.109 40000 -1575100.8 -68302.834 -1582537.1 -68625.302 311.87963 311.87963 47434.142 47434.142 -24641.484 -24967.984 Loop time of 3048.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 846.928 hours/ns, 0.328 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2094.1 | 2094.1 | 2094.1 | 0.0 | 68.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39974 | 0.39974 | 0.39974 | 0.0 | 0.01 Output | 0.0070381 | 0.0070381 | 0.0070381 | 0.0 | 0.00 Modify | 954.12 | 954.12 | 954.12 | 0.0 | 31.29 Other | | 0.2724 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48958e+06 ave 6.48958e+06 max 6.48958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489585 Ave neighs/atom = 811.198 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.121892070122, Press = 44.0956361803238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1575100.8 -68302.834 -1582537.1 -68625.302 311.87963 311.87963 47434.142 47434.142 -24641.484 -24967.984 41000 -1575129.9 -68304.098 -1582552.6 -68625.976 311.30764 311.30764 47429.362 47429.362 -8856.9415 -8974.296 Loop time of 3090.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 858.472 hours/ns, 0.324 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2138.6 | 2138.6 | 2138.6 | 0.0 | 69.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44119 | 0.44119 | 0.44119 | 0.0 | 0.01 Output | 0.019418 | 0.019418 | 0.019418 | 0.0 | 0.00 Modify | 951.25 | 951.25 | 951.25 | 0.0 | 30.78 Other | | 0.1586 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48802e+06 ave 6.48802e+06 max 6.48802e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488025 Ave neighs/atom = 811.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.130220560386, Press = 38.2857321445366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1575129.9 -68304.098 -1582552.6 -68625.976 311.30764 311.30764 47429.362 47429.362 -8856.9415 -8974.296 42000 -1575120.6 -68303.693 -1582443.5 -68621.245 307.12531 307.12531 47424.889 47424.889 -24614.788 -24940.934 Loop time of 3112.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 864.718 hours/ns, 0.321 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2158.3 | 2158.3 | 2158.3 | 0.0 | 69.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38363 | 0.38363 | 0.38363 | 0.0 | 0.01 Output | 0.006161 | 0.006161 | 0.006161 | 0.0 | 0.00 Modify | 954.16 | 954.16 | 954.16 | 0.0 | 30.65 Other | | 0.1755 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48864e+06 ave 6.48864e+06 max 6.48864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488642 Ave neighs/atom = 811.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.130264257337, Press = 45.0567590279367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1575120.6 -68303.693 -1582443.5 -68621.245 307.12531 307.12531 47424.889 47424.889 -24614.788 -24940.934 43000 -1575102.5 -68302.908 -1582395.8 -68619.174 305.88045 305.88045 47426.438 47426.438 6966.592 7058.8993 Loop time of 3074.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 854.128 hours/ns, 0.325 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2124.3 | 2124.3 | 2124.3 | 0.0 | 69.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43282 | 0.43282 | 0.43282 | 0.0 | 0.01 Output | 0.006758 | 0.006758 | 0.006758 | 0.0 | 0.00 Modify | 949.93 | 949.93 | 949.93 | 0.0 | 30.89 Other | | 0.1911 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48949e+06 ave 6.48949e+06 max 6.48949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489492 Ave neighs/atom = 811.187 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.150099469913, Press = 34.9533953059101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1575102.5 -68302.908 -1582395.8 -68619.174 305.88045 305.88045 47426.438 47426.438 6966.592 7058.8993 44000 -1575042 -68300.286 -1582410 -68619.791 309.01334 309.01334 47424.962 47424.962 -2038.102 -2065.1069 Loop time of 3115.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 865.457 hours/ns, 0.321 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2152.6 | 2152.6 | 2152.6 | 0.0 | 69.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48212 | 0.48212 | 0.48212 | 0.0 | 0.02 Output | 0.014897 | 0.014897 | 0.014897 | 0.0 | 0.00 Modify | 962.3 | 962.3 | 962.3 | 0.0 | 30.89 Other | | 0.2112 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48931e+06 ave 6.48931e+06 max 6.48931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489314 Ave neighs/atom = 811.164 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.168304162036, Press = 17.7097863970616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1575042 -68300.286 -1582410 -68619.791 309.01334 309.01334 47424.962 47424.962 -2038.102 -2065.1069 45000 -1575032.4 -68299.869 -1582323.1 -68616.024 305.77368 305.77368 47423.904 47423.904 8736.579 8852.3387 Loop time of 3078.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 855.101 hours/ns, 0.325 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2133.2 | 2133.2 | 2133.2 | 0.0 | 69.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48124 | 0.48124 | 0.48124 | 0.0 | 0.02 Output | 0.013296 | 0.013296 | 0.013296 | 0.0 | 0.00 Modify | 944.4 | 944.4 | 944.4 | 0.0 | 30.68 Other | | 0.2374 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48949e+06 ave 6.48949e+06 max 6.48949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489488 Ave neighs/atom = 811.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.178815519616, Press = 13.5958833773737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1575032.4 -68299.869 -1582323.1 -68616.024 305.77368 305.77368 47423.904 47423.904 8736.579 8852.3387 46000 -1575023.6 -68299.487 -1582378.1 -68618.409 308.44999 308.44999 47423.453 47423.453 3248.0531 3291.0898 Loop time of 3124.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 867.934 hours/ns, 0.320 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2169 | 2169 | 2169 | 0.0 | 69.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42125 | 0.42125 | 0.42125 | 0.0 | 0.01 Output | 0.0024371 | 0.0024371 | 0.0024371 | 0.0 | 0.00 Modify | 954.95 | 954.95 | 954.95 | 0.0 | 30.56 Other | | 0.1914 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48988e+06 ave 6.48988e+06 max 6.48988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489877 Ave neighs/atom = 811.235 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.209781485332, Press = 24.2865787947498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1575023.6 -68299.487 -1582378.1 -68618.409 308.44999 308.44999 47423.453 47423.453 3248.0531 3291.0898 47000 -1575162.5 -68305.511 -1582434.5 -68620.854 304.98777 304.98777 47433.767 47433.767 -35295.446 -35763.111 Loop time of 3143.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 873.169 hours/ns, 0.318 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2182.5 | 2182.5 | 2182.5 | 0.0 | 69.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51062 | 0.51062 | 0.51062 | 0.0 | 0.02 Output | 0.00525 | 0.00525 | 0.00525 | 0.0 | 0.00 Modify | 960.09 | 960.09 | 960.09 | 0.0 | 30.54 Other | | 0.3032 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48953e+06 ave 6.48953e+06 max 6.48953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489532 Ave neighs/atom = 811.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.209045654734, Press = 16.2945959455406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1575162.5 -68305.511 -1582434.5 -68620.854 304.98777 304.98777 47433.767 47433.767 -35295.446 -35763.111 48000 -1575258.5 -68309.673 -1582689.3 -68631.905 311.6509 311.6509 47424.248 47424.248 -9171.8113 -9293.3378 Loop time of 3068.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 852.282 hours/ns, 0.326 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2150.7 | 2150.7 | 2150.7 | 0.0 | 70.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45316 | 0.45316 | 0.45316 | 0.0 | 0.01 Output | 0.005403 | 0.005403 | 0.005403 | 0.0 | 0.00 Modify | 916.8 | 916.8 | 916.8 | 0.0 | 29.88 Other | | 0.2551 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48875e+06 ave 6.48875e+06 max 6.48875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488751 Ave neighs/atom = 811.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.156260270234, Press = 13.2989070313725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1575258.5 -68309.673 -1582689.3 -68631.905 311.6509 311.6509 47424.248 47424.248 -9171.8113 -9293.3378 49000 -1575104.6 -68303.001 -1582490.4 -68623.279 309.76052 309.76052 47422.262 47422.262 -7867.9362 -7972.1864 Loop time of 2883.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 801.039 hours/ns, 0.347 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2014.4 | 2014.4 | 2014.4 | 0.0 | 69.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44198 | 0.44198 | 0.44198 | 0.0 | 0.02 Output | 0.0074461 | 0.0074461 | 0.0074461 | 0.0 | 0.00 Modify | 868.69 | 868.69 | 868.69 | 0.0 | 30.12 Other | | 0.1667 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49016e+06 ave 6.49016e+06 max 6.49016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490160 Ave neighs/atom = 811.27 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.120996548443, Press = 20.1830198049781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1575104.6 -68303.001 -1582490.4 -68623.279 309.76052 309.76052 47422.262 47422.262 -7867.9362 -7972.1864 50000 -1575138.6 -68304.476 -1582542.4 -68625.534 310.51549 310.51549 47425.495 47425.495 -25093.249 -25425.734 Loop time of 2890.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 803.046 hours/ns, 0.346 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2021 | 2021 | 2021 | 0.0 | 69.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38207 | 0.38207 | 0.38207 | 0.0 | 0.01 Output | 0.013922 | 0.013922 | 0.013922 | 0.0 | 0.00 Modify | 869.31 | 869.31 | 869.31 | 0.0 | 30.07 Other | | 0.2509 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48973e+06 ave 6.48973e+06 max 6.48973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489733 Ave neighs/atom = 811.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.151782813348, Press = 10.5576149012501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1575138.6 -68304.476 -1582542.4 -68625.534 310.51549 310.51549 47425.495 47425.495 -25093.249 -25425.734 51000 -1575272.2 -68310.267 -1582678.1 -68631.417 310.60402 310.60402 47428.905 47428.905 1564.8812 1585.6159 Loop time of 3040.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 844.478 hours/ns, 0.329 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2105.5 | 2105.5 | 2105.5 | 0.0 | 69.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47119 | 0.47119 | 0.47119 | 0.0 | 0.02 Output | 0.011166 | 0.011166 | 0.011166 | 0.0 | 0.00 Modify | 933.94 | 933.94 | 933.94 | 0.0 | 30.72 Other | | 0.2224 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48989e+06 ave 6.48989e+06 max 6.48989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489890 Ave neighs/atom = 811.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.129964371401, Press = 26.0634424000656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1575272.2 -68310.267 -1582678.1 -68631.417 310.60402 310.60402 47428.905 47428.905 1564.8812 1585.6159 52000 -1575083.9 -68302.1 -1582389.3 -68618.892 306.3892 306.3892 47430.45 47430.45 -32069.795 -32494.72 Loop time of 3256.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 904.461 hours/ns, 0.307 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2205.5 | 2205.5 | 2205.5 | 0.0 | 67.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53084 | 0.53084 | 0.53084 | 0.0 | 0.02 Output | 0.025182 | 0.025182 | 0.025182 | 0.0 | 0.00 Modify | 1049.9 | 1049.9 | 1049.9 | 0.0 | 32.24 Other | | 0.1332 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48871e+06 ave 6.48871e+06 max 6.48871e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488710 Ave neighs/atom = 811.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.091612083855, Press = 19.6079666734236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1575083.9 -68302.1 -1582389.3 -68618.892 306.3892 306.3892 47430.45 47430.45 -32069.795 -32494.72 53000 -1575063.8 -68301.229 -1582479.5 -68622.803 311.01515 311.01515 47421.208 47421.208 -1301.0319 -1318.2705 Loop time of 2942.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 817.230 hours/ns, 0.340 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2039.2 | 2039.2 | 2039.2 | 0.0 | 69.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45566 | 0.45566 | 0.45566 | 0.0 | 0.02 Output | 0.018927 | 0.018927 | 0.018927 | 0.0 | 0.00 Modify | 902.19 | 902.19 | 902.19 | 0.0 | 30.67 Other | | 0.1881 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48879e+06 ave 6.48879e+06 max 6.48879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488792 Ave neighs/atom = 811.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.115864629128, Press = 26.3504760438633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1575063.8 -68301.229 -1582479.5 -68622.803 311.01515 311.01515 47421.208 47421.208 -1301.0319 -1318.2705 54000 -1575021.1 -68299.378 -1582346.5 -68617.036 307.22772 307.22772 47428.697 47428.697 23375.147 23684.867 Loop time of 2784.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 773.543 hours/ns, 0.359 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1953.6 | 1953.6 | 1953.6 | 0.0 | 70.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40683 | 0.40683 | 0.40683 | 0.0 | 0.01 Output | 0.0052919 | 0.0052919 | 0.0052919 | 0.0 | 0.00 Modify | 830.58 | 830.58 | 830.58 | 0.0 | 29.83 Other | | 0.1813 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48959e+06 ave 6.48959e+06 max 6.48959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489588 Ave neighs/atom = 811.198 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.146849130714, Press = 37.8700499122722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1575021.1 -68299.378 -1582346.5 -68617.036 307.22772 307.22772 47428.697 47428.697 23375.147 23684.867 55000 -1575179.1 -68306.229 -1582596.6 -68627.886 311.09381 311.09381 47419.524 47419.524 -5869.047 -5946.8119 Loop time of 2791.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.311 hours/ns, 0.358 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1954 | 1954 | 1954 | 0.0 | 70.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35699 | 0.35699 | 0.35699 | 0.0 | 0.01 Output | 0.017581 | 0.017581 | 0.017581 | 0.0 | 0.00 Modify | 836.64 | 836.64 | 836.64 | 0.0 | 29.98 Other | | 0.1254 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48905e+06 ave 6.48905e+06 max 6.48905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489052 Ave neighs/atom = 811.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.161517460491, Press = 25.2187741742682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1575179.1 -68306.229 -1582596.6 -68627.886 311.09381 311.09381 47419.524 47419.524 -5869.047 -5946.8119 56000 -1575183.6 -68306.423 -1582466 -68622.22 305.42632 305.42632 47413.468 47413.468 26958.548 27315.749 Loop time of 2752.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 764.672 hours/ns, 0.363 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1925.2 | 1925.2 | 1925.2 | 0.0 | 69.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37864 | 0.37864 | 0.37864 | 0.0 | 0.01 Output | 0.0077331 | 0.0077331 | 0.0077331 | 0.0 | 0.00 Modify | 827.07 | 827.07 | 827.07 | 0.0 | 30.04 Other | | 0.1804 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49056e+06 ave 6.49056e+06 max 6.49056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490560 Ave neighs/atom = 811.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.14812343405, Press = 26.5950449709605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1575183.6 -68306.423 -1582466 -68622.22 305.42632 305.42632 47413.468 47413.468 26958.548 27315.749 57000 -1575116.1 -68303.496 -1582427 -68620.529 306.62218 306.62218 47421.135 47421.135 -3239.4576 -3282.3804 Loop time of 2749.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 763.787 hours/ns, 0.364 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1927.2 | 1927.2 | 1927.2 | 0.0 | 70.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3357 | 0.3357 | 0.3357 | 0.0 | 0.01 Output | 0.0078411 | 0.0078411 | 0.0078411 | 0.0 | 0.00 Modify | 821.92 | 821.92 | 821.92 | 0.0 | 29.89 Other | | 0.1506 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49092e+06 ave 6.49092e+06 max 6.49092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490919 Ave neighs/atom = 811.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.12111697297, Press = 36.2538057148197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1575116.1 -68303.496 -1582427 -68620.529 306.62218 306.62218 47421.135 47421.135 -3239.4576 -3282.3804 58000 -1575220 -68308.002 -1582574.8 -68626.94 308.46467 308.46467 47429.134 47429.134 -2571.7178 -2605.7931 Loop time of 2753.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 764.961 hours/ns, 0.363 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1924.1 | 1924.1 | 1924.1 | 0.0 | 69.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43116 | 0.43116 | 0.43116 | 0.0 | 0.02 Output | 0.0052841 | 0.0052841 | 0.0052841 | 0.0 | 0.00 Modify | 829.23 | 829.23 | 829.23 | 0.0 | 30.11 Other | | 0.1212 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49005e+06 ave 6.49005e+06 max 6.49005e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490052 Ave neighs/atom = 811.256 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.111081148638, Press = 31.383202671045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1575220 -68308.002 -1582574.8 -68626.94 308.46467 308.46467 47429.134 47429.134 -2571.7178 -2605.7931 59000 -1575163.5 -68305.556 -1582518.3 -68624.489 308.46055 308.46055 47430.17 47430.17 -4248.9266 -4305.2249 Loop time of 2763.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 767.691 hours/ns, 0.362 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1924.2 | 1924.2 | 1924.2 | 0.0 | 69.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39684 | 0.39684 | 0.39684 | 0.0 | 0.01 Output | 0.0058231 | 0.0058231 | 0.0058231 | 0.0 | 0.00 Modify | 838.88 | 838.88 | 838.88 | 0.0 | 30.35 Other | | 0.175 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48863e+06 ave 6.48863e+06 max 6.48863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488630 Ave neighs/atom = 811.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.10185450884, Press = 35.6080701277013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1575163.5 -68305.556 -1582518.3 -68624.489 308.46055 308.46055 47430.17 47430.17 -4248.9266 -4305.2249 60000 -1575190.8 -68306.737 -1582509.6 -68624.109 306.95098 306.95098 47418.841 47418.841 23540.359 23852.269 Loop time of 2773.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 770.533 hours/ns, 0.361 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1940 | 1940 | 1940 | 0.0 | 69.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34684 | 0.34684 | 0.34684 | 0.0 | 0.01 Output | 0.005064 | 0.005064 | 0.005064 | 0.0 | 0.00 Modify | 833.37 | 833.37 | 833.37 | 0.0 | 30.04 Other | | 0.1933 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48822e+06 ave 6.48822e+06 max 6.48822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488223 Ave neighs/atom = 811.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.115995184889, Press = 51.7688984978439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -1575190.8 -68306.737 -1582509.6 -68624.109 306.95098 306.95098 47418.841 47418.841 23540.359 23852.269 61000 -1575187.3 -68306.585 -1582473.8 -68622.56 305.59927 305.59927 47424.306 47424.306 -12325.204 -12488.513 Loop time of 2760.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 766.745 hours/ns, 0.362 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1930.3 | 1930.3 | 1930.3 | 0.0 | 69.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33632 | 0.33632 | 0.33632 | 0.0 | 0.01 Output | 0.012829 | 0.012829 | 0.012829 | 0.0 | 0.00 Modify | 829.43 | 829.43 | 829.43 | 0.0 | 30.05 Other | | 0.2198 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49018e+06 ave 6.49018e+06 max 6.49018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490179 Ave neighs/atom = 811.272 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.098660362407, Press = 49.1819115112446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -1575187.3 -68306.585 -1582473.8 -68622.56 305.59927 305.59927 47424.306 47424.306 -12325.204 -12488.513 62000 -1575054.6 -68300.831 -1582422 -68620.311 308.98957 308.98957 47433.25 47433.25 -22608.431 -22907.993 Loop time of 2754.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 765.199 hours/ns, 0.363 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1917.7 | 1917.7 | 1917.7 | 0.0 | 69.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38475 | 0.38475 | 0.38475 | 0.0 | 0.01 Output | 0.007494 | 0.007494 | 0.007494 | 0.0 | 0.00 Modify | 836.52 | 836.52 | 836.52 | 0.0 | 30.37 Other | | 0.1305 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4901e+06 ave 6.4901e+06 max 6.4901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490104 Ave neighs/atom = 811.263 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.080000170402, Press = 65.5733596746966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -1575054.6 -68300.831 -1582422 -68620.311 308.98957 308.98957 47433.25 47433.25 -22608.431 -22907.993 63000 -1575039.2 -68300.164 -1582513.5 -68624.282 313.47484 313.47484 47428.111 47428.111 -20025.932 -20291.275 Loop time of 2755.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 765.530 hours/ns, 0.363 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1913.9 | 1913.9 | 1913.9 | 0.0 | 69.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42158 | 0.42158 | 0.42158 | 0.0 | 0.02 Output | 0.015036 | 0.015036 | 0.015036 | 0.0 | 0.00 Modify | 841.49 | 841.49 | 841.49 | 0.0 | 30.53 Other | | 0.1211 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48823e+06 ave 6.48823e+06 max 6.48823e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488227 Ave neighs/atom = 811.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.10887960771, Press = 59.708245133838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -1575039.2 -68300.164 -1582513.5 -68624.282 313.47484 313.47484 47428.111 47428.111 -20025.932 -20291.275 64000 -1575120.9 -68303.706 -1582575 -68626.949 312.62845 312.62845 47420.718 47420.718 -12139.799 -12300.651 Loop time of 2755.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 765.345 hours/ns, 0.363 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1907 | 1907 | 1907 | 0.0 | 69.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43389 | 0.43389 | 0.43389 | 0.0 | 0.02 Output | 0.0076041 | 0.0076041 | 0.0076041 | 0.0 | 0.00 Modify | 847.61 | 847.61 | 847.61 | 0.0 | 30.76 Other | | 0.1372 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48874e+06 ave 6.48874e+06 max 6.48874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488737 Ave neighs/atom = 811.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.114883348901, Press = 61.220367075843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -1575120.9 -68303.706 -1582575 -68626.949 312.62845 312.62845 47420.718 47420.718 -12139.799 -12300.651 65000 -1575158.5 -68305.337 -1582540.7 -68625.46 309.61146 309.61146 47422.811 47422.811 -15109.347 -15309.546 Loop time of 2731.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 758.794 hours/ns, 0.366 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1899.3 | 1899.3 | 1899.3 | 0.0 | 69.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4129 | 0.4129 | 0.4129 | 0.0 | 0.02 Output | 0.018127 | 0.018127 | 0.018127 | 0.0 | 0.00 Modify | 831.82 | 831.82 | 831.82 | 0.0 | 30.45 Other | | 0.1233 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48937e+06 ave 6.48937e+06 max 6.48937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489374 Ave neighs/atom = 811.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.120190410671, Press = 63.2163503020677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -1575158.5 -68305.337 -1582540.7 -68625.46 309.61146 309.61146 47422.811 47422.811 -15109.347 -15309.546 66000 -1575147.7 -68304.868 -1582534.7 -68625.201 309.81434 309.81434 47421.748 47421.748 -1643.7467 -1665.5263 Loop time of 2759.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 766.390 hours/ns, 0.362 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1914.8 | 1914.8 | 1914.8 | 0.0 | 69.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42813 | 0.42813 | 0.42813 | 0.0 | 0.02 Output | 0.0041139 | 0.0041139 | 0.0041139 | 0.0 | 0.00 Modify | 843.64 | 843.64 | 843.64 | 0.0 | 30.58 Other | | 0.1642 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4895e+06 ave 6.4895e+06 max 6.4895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489502 Ave neighs/atom = 811.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.122438182564, Press = 73.4444060553747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -1575147.7 -68304.868 -1582534.7 -68625.201 309.81434 309.81434 47421.748 47421.748 -1643.7466 -1665.5263 67000 -1575053.6 -68300.79 -1582484 -68623.002 311.63178 311.63178 47415.619 47415.619 27484.218 27848.384 Loop time of 2774.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 770.718 hours/ns, 0.360 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1926.2 | 1926.2 | 1926.2 | 0.0 | 69.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33985 | 0.33985 | 0.33985 | 0.0 | 0.01 Output | 0.0062621 | 0.0062621 | 0.0062621 | 0.0 | 0.00 Modify | 847.84 | 847.84 | 847.84 | 0.0 | 30.56 Other | | 0.1777 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48973e+06 ave 6.48973e+06 max 6.48973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489726 Ave neighs/atom = 811.216 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.124808534607, Press = 76.8819951553433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -1575053.6 -68300.79 -1582484 -68623.002 311.63178 311.63178 47415.619 47415.619 27484.218 27848.384 68000 -1575020.9 -68299.371 -1582354.9 -68617.403 307.588 307.588 47431.515 47431.515 14205.019 14393.236 Loop time of 2790.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.218 hours/ns, 0.358 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1933.9 | 1933.9 | 1933.9 | 0.0 | 69.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37809 | 0.37809 | 0.37809 | 0.0 | 0.01 Output | 0.005563 | 0.005563 | 0.005563 | 0.0 | 0.00 Modify | 856.35 | 856.35 | 856.35 | 0.0 | 30.68 Other | | 0.1234 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49034e+06 ave 6.49034e+06 max 6.49034e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490336 Ave neighs/atom = 811.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.133354735426, Press = 81.7961222569008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -1575020.9 -68299.371 -1582354.9 -68617.403 307.588 307.588 47431.515 47431.515 14205.019 14393.236 69000 -1575171.7 -68305.91 -1582548 -68625.775 309.362 309.362 47425.069 47425.069 292.3582 296.23194 Loop time of 2790.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.190 hours/ns, 0.358 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1932.8 | 1932.8 | 1932.8 | 0.0 | 69.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36358 | 0.36358 | 0.36358 | 0.0 | 0.01 Output | 0.004849 | 0.004849 | 0.004849 | 0.0 | 0.00 Modify | 857.43 | 857.43 | 857.43 | 0.0 | 30.72 Other | | 0.123 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48809e+06 ave 6.48809e+06 max 6.48809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488088 Ave neighs/atom = 811.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.134394533151, Press = 77.1111926891922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -1575171.7 -68305.91 -1582548 -68625.775 309.362 309.362 47425.069 47425.069 292.3582 296.23194 70000 -1575237.2 -68308.749 -1582539.8 -68625.419 306.27102 306.27102 47420.682 47420.682 11563.999 11717.222 Loop time of 2788.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 774.654 hours/ns, 0.359 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1940.1 | 1940.1 | 1940.1 | 0.0 | 69.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35187 | 0.35187 | 0.35187 | 0.0 | 0.01 Output | 0.0030591 | 0.0030591 | 0.0030591 | 0.0 | 0.00 Modify | 848.16 | 848.16 | 848.16 | 0.0 | 30.41 Other | | 0.1003 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4893e+06 ave 6.4893e+06 max 6.4893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489299 Ave neighs/atom = 811.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.128577889317, Press = 76.0481685372831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -1575237.2 -68308.749 -1582539.8 -68625.419 306.27102 306.27102 47420.682 47420.682 11563.999 11717.222 71000 -1575101.5 -68302.864 -1582390.9 -68618.965 305.72102 305.72102 47428.106 47428.106 -14468.438 -14660.145 Loop time of 2779.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 772.019 hours/ns, 0.360 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1926.2 | 1926.2 | 1926.2 | 0.0 | 69.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37754 | 0.37754 | 0.37754 | 0.0 | 0.01 Output | 0.004262 | 0.004262 | 0.004262 | 0.0 | 0.00 Modify | 852.52 | 852.52 | 852.52 | 0.0 | 30.67 Other | | 0.1819 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49045e+06 ave 6.49045e+06 max 6.49045e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490452 Ave neighs/atom = 811.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.104801134241, Press = 76.1461860464399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -1575101.5 -68302.864 -1582390.9 -68618.965 305.72102 305.72102 47428.106 47428.106 -14468.438 -14660.145 72000 -1575108.8 -68303.182 -1582485.4 -68623.062 309.37644 309.37644 47424.344 47424.344 13305.503 13481.801 Loop time of 2792.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.563 hours/ns, 0.358 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1939.1 | 1939.1 | 1939.1 | 0.0 | 69.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36354 | 0.36354 | 0.36354 | 0.0 | 0.01 Output | 0.0056419 | 0.0056419 | 0.0056419 | 0.0 | 0.00 Modify | 852.45 | 852.45 | 852.45 | 0.0 | 30.53 Other | | 0.1173 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48924e+06 ave 6.48924e+06 max 6.48924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489235 Ave neighs/atom = 811.154 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.103305690457, Press = 83.8186328364565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -1575108.8 -68303.182 -1582485.4 -68623.062 309.37644 309.37644 47424.344 47424.344 13305.503 13481.801 73000 -1574919.7 -68294.979 -1582397.3 -68619.24 313.61294 313.61294 47423.796 47423.796 -26424.83 -26774.959 Loop time of 2742.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 761.801 hours/ns, 0.365 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1870.1 | 1870.1 | 1870.1 | 0.0 | 68.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39826 | 0.39826 | 0.39826 | 0.0 | 0.01 Output | 0.0087321 | 0.0087321 | 0.0087321 | 0.0 | 0.00 Modify | 871.85 | 871.85 | 871.85 | 0.0 | 31.79 Other | | 0.1498 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48955e+06 ave 6.48955e+06 max 6.48955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489546 Ave neighs/atom = 811.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.133671506436, Press = 75.8537037825881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -1574919.7 -68294.979 -1582397.3 -68619.24 313.61294 313.61294 47423.796 47423.796 -26424.83 -26774.959 74000 -1575196.6 -68306.991 -1582533.7 -68625.155 307.71636 307.71636 47434.38 47434.38 -35688.367 -36161.238 Loop time of 2731.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 758.825 hours/ns, 0.366 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1841.1 | 1841.1 | 1841.1 | 0.0 | 67.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4348 | 0.4348 | 0.4348 | 0.0 | 0.02 Output | 0.0080831 | 0.0080831 | 0.0080831 | 0.0 | 0.00 Modify | 890.14 | 890.14 | 890.14 | 0.0 | 32.58 Other | | 0.1155 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48968e+06 ave 6.48968e+06 max 6.48968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489682 Ave neighs/atom = 811.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.163532996881, Press = 58.1988348656102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -1575196.6 -68306.991 -1582533.7 -68625.155 307.71636 307.71636 47434.38 47434.38 -35688.367 -36161.238 75000 -1575195.9 -68306.959 -1582472.8 -68622.515 305.1944 305.1944 47431.262 47431.262 5702.0819 5777.6344 Loop time of 2747.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 763.143 hours/ns, 0.364 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1845 | 1845 | 1845 | 0.0 | 67.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40174 | 0.40174 | 0.40174 | 0.0 | 0.01 Output | 0.0073199 | 0.0073199 | 0.0073199 | 0.0 | 0.00 Modify | 901.75 | 901.75 | 901.75 | 0.0 | 32.82 Other | | 0.124 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48807e+06 ave 6.48807e+06 max 6.48807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488072 Ave neighs/atom = 811.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.138758412608, Press = 66.5047558121267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -1575195.9 -68306.959 -1582472.8 -68622.515 305.1944 305.1944 47431.262 47431.262 5702.0819 5777.6344 76000 -1575017.5 -68299.224 -1582418.7 -68620.17 310.4067 310.4067 47411.99 47411.99 47750.166 48382.856 Loop time of 2770.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 769.632 hours/ns, 0.361 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1871.8 | 1871.8 | 1871.8 | 0.0 | 67.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46395 | 0.46395 | 0.46395 | 0.0 | 0.02 Output | 0.022981 | 0.022981 | 0.022981 | 0.0 | 0.00 Modify | 898.26 | 898.26 | 898.26 | 0.0 | 32.42 Other | | 0.115 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48826e+06 ave 6.48826e+06 max 6.48826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488257 Ave neighs/atom = 811.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.134196604353, Press = 71.0131914841784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -1575017.5 -68299.224 -1582418.7 -68620.17 310.4067 310.4067 47411.99 47411.99 47750.166 48382.856 77000 -1575098.3 -68302.727 -1582529.3 -68624.966 311.65708 311.65708 47416.504 47416.504 10697.528 10839.27 Loop time of 2736.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 760.223 hours/ns, 0.365 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1829.4 | 1829.4 | 1829.4 | 0.0 | 66.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43155 | 0.43155 | 0.43155 | 0.0 | 0.02 Output | 0.01233 | 0.01233 | 0.01233 | 0.0 | 0.00 Modify | 906.79 | 906.79 | 906.79 | 0.0 | 33.13 Other | | 0.1954 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49102e+06 ave 6.49102e+06 max 6.49102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491021 Ave neighs/atom = 811.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.14520802387, Press = 73.3107083284019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -1575098.3 -68302.727 -1582529.3 -68624.966 311.65708 311.65708 47416.504 47416.504 10697.528 10839.27 78000 -1575037 -68300.066 -1582499.9 -68623.689 312.99584 312.99584 47432.252 47432.252 -15719.59 -15927.875 Loop time of 2770.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 769.484 hours/ns, 0.361 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1859.9 | 1859.9 | 1859.9 | 0.0 | 67.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41943 | 0.41943 | 0.41943 | 0.0 | 0.02 Output | 0.0066161 | 0.0066161 | 0.0066161 | 0.0 | 0.00 Modify | 909.74 | 909.74 | 909.74 | 0.0 | 32.84 Other | | 0.1098 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48993e+06 ave 6.48993e+06 max 6.48993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489927 Ave neighs/atom = 811.241 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.170162305167, Press = 57.4053003376709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -1575037 -68300.066 -1582499.9 -68623.689 312.99584 312.99584 47432.252 47432.252 -15719.59 -15927.875 79000 -1575273.2 -68310.31 -1582549.6 -68625.847 305.17542 305.17542 47427.258 47427.258 -17027.678 -17253.295 Loop time of 2776.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 771.292 hours/ns, 0.360 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1865.5 | 1865.5 | 1865.5 | 0.0 | 67.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4181 | 0.4181 | 0.4181 | 0.0 | 0.02 Output | 0.012568 | 0.012568 | 0.012568 | 0.0 | 0.00 Modify | 910.6 | 910.6 | 910.6 | 0.0 | 32.79 Other | | 0.1556 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48767e+06 ave 6.48767e+06 max 6.48767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487671 Ave neighs/atom = 810.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.146895053711, Press = 62.6914428439534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -1575273.2 -68310.31 -1582549.6 -68625.847 305.17542 305.17542 47427.258 47427.258 -17027.678 -17253.295 80000 -1575331.7 -68312.847 -1582682.3 -68631.598 308.28362 308.28362 47429.009 47429.009 -11556.138 -11709.257 Loop time of 2815.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 782.049 hours/ns, 0.355 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1898.2 | 1898.2 | 1898.2 | 0.0 | 67.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42294 | 0.42294 | 0.42294 | 0.0 | 0.02 Output | 0.011869 | 0.011869 | 0.011869 | 0.0 | 0.00 Modify | 916.63 | 916.63 | 916.63 | 0.0 | 32.56 Other | | 0.09473 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4892e+06 ave 6.4892e+06 max 6.4892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489205 Ave neighs/atom = 811.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.126400183153, Press = 64.2297773886629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -1575331.7 -68312.847 -1582682.3 -68631.598 308.28362 308.28362 47429.009 47429.009 -11556.138 -11709.257 81000 -1575111.6 -68303.305 -1582446.2 -68621.36 307.61138 307.61138 47426.019 47426.019 -11246.24 -11395.253 Loop time of 2803.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 778.711 hours/ns, 0.357 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1886 | 1886 | 1886 | 0.0 | 67.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43681 | 0.43681 | 0.43681 | 0.0 | 0.02 Output | 0.0043519 | 0.0043519 | 0.0043519 | 0.0 | 0.00 Modify | 916.78 | 916.78 | 916.78 | 0.0 | 32.70 Other | | 0.09805 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48856e+06 ave 6.48856e+06 max 6.48856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488565 Ave neighs/atom = 811.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.11159878112, Press = 65.183906241709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -1575111.6 -68303.305 -1582446.2 -68621.36 307.61138 307.61138 47426.019 47426.019 -11246.24 -11395.253 82000 -1575236.8 -68308.73 -1582486.4 -68623.103 304.04909 304.04909 47428.088 47428.088 13077.407 13250.683 Loop time of 2805.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 779.387 hours/ns, 0.356 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1888.2 | 1888.2 | 1888.2 | 0.0 | 67.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40353 | 0.40353 | 0.40353 | 0.0 | 0.01 Output | 0.0043871 | 0.0043871 | 0.0043871 | 0.0 | 0.00 Modify | 917.07 | 917.07 | 917.07 | 0.0 | 32.69 Other | | 0.1152 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48916e+06 ave 6.48916e+06 max 6.48916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489164 Ave neighs/atom = 811.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.111810917673, Press = 66.0293038677926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -1575236.8 -68308.73 -1582486.4 -68623.103 304.04909 304.04909 47428.088 47428.088 13077.407 13250.683 83000 -1575143.5 -68304.685 -1582609.4 -68628.439 313.12291 313.12291 47431.721 47431.721 -3926.4179 -3978.443 Loop time of 2784.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 773.377 hours/ns, 0.359 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1877.6 | 1877.6 | 1877.6 | 0.0 | 67.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42019 | 0.42019 | 0.42019 | 0.0 | 0.02 Output | 0.020366 | 0.020366 | 0.020366 | 0.0 | 0.00 Modify | 905.97 | 905.97 | 905.97 | 0.0 | 32.54 Other | | 0.1496 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48898e+06 ave 6.48898e+06 max 6.48898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488978 Ave neighs/atom = 811.122 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.104153067364, Press = 52.3836680291451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -1575143.5 -68304.685 -1582609.4 -68628.44 313.12291 313.12291 47431.721 47431.721 -3926.4179 -3978.443 84000 -1575137.2 -68304.415 -1582451.6 -68621.598 306.76732 306.76732 47423.644 47423.644 7026.5229 7119.6243 Loop time of 2327.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 646.524 hours/ns, 0.430 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1530.4 | 1530.4 | 1530.4 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3138 | 0.3138 | 0.3138 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 796.66 | 796.66 | 796.66 | 0.0 | 34.23 Other | | 0.08507 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48801e+06 ave 6.48801e+06 max 6.48801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488008 Ave neighs/atom = 811.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.096342195022, Press = 57.4315281451979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -1575137.2 -68304.415 -1582451.6 -68621.598 306.76732 306.76732 47423.644 47423.644 7026.5229 7119.6243 85000 -1575181.5 -68306.334 -1582562.9 -68626.422 309.57712 309.57712 47419.119 47419.119 9139.5656 9260.6649 Loop time of 2329.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 647.015 hours/ns, 0.429 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1536.2 | 1536.2 | 1536.2 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28093 | 0.28093 | 0.28093 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 792.72 | 792.72 | 792.72 | 0.0 | 34.03 Other | | 0.08674 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48955e+06 ave 6.48955e+06 max 6.48955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489552 Ave neighs/atom = 811.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.094272240099, Press = 56.0114605549373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -1575181.5 -68306.334 -1582562.9 -68626.422 309.57712 309.57712 47419.119 47419.119 9139.5656 9260.6649 86000 -1575112.8 -68303.355 -1582480.3 -68622.842 308.99646 308.99646 47426.009 47426.009 10479.161 10618.01 Loop time of 2379.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.924 hours/ns, 0.420 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1566.9 | 1566.9 | 1566.9 | 0.0 | 65.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31359 | 0.31359 | 0.31359 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 812.06 | 812.06 | 812.06 | 0.0 | 34.13 Other | | 0.06562 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49027e+06 ave 6.49027e+06 max 6.49027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490269 Ave neighs/atom = 811.284 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.101749691382, Press = 52.0412866029711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -1575112.8 -68303.355 -1582480.3 -68622.842 308.99646 308.99646 47426.009 47426.009 10479.161 10618.01 87000 -1575088.5 -68302.301 -1582507.8 -68624.031 311.16573 311.16573 47425.675 47425.675 13568.085 13747.862 Loop time of 2361.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.915 hours/ns, 0.423 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1558.3 | 1558.3 | 1558.3 | 0.0 | 65.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34645 | 0.34645 | 0.34645 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 802.63 | 802.63 | 802.63 | 0.0 | 33.99 Other | | 0.06455 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48859e+06 ave 6.48859e+06 max 6.48859e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488590 Ave neighs/atom = 811.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.109945980305, Press = 45.3034962096558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -1575088.5 -68302.301 -1582507.8 -68624.031 311.16573 311.16573 47425.675 47425.675 13568.085 13747.862 88000 -1575214.5 -68307.766 -1582473.1 -68622.527 304.42556 304.42556 47426.612 47426.612 17810.147 18046.132 Loop time of 2341.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.394 hours/ns, 0.427 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1543.8 | 1543.8 | 1543.8 | 0.0 | 65.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3373 | 0.3373 | 0.3373 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 797.24 | 797.24 | 797.24 | 0.0 | 34.05 Other | | 0.08066 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48886e+06 ave 6.48886e+06 max 6.48886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488859 Ave neighs/atom = 811.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.101972175401, Press = 34.0364471629049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -1575214.5 -68307.766 -1582473.1 -68622.527 304.42556 304.42556 47426.612 47426.612 17810.147 18046.132 89000 -1575126 -68303.928 -1582566.7 -68626.588 312.06472 312.06472 47428.065 47428.065 -3664.6952 -3713.2524 Loop time of 2361.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.839 hours/ns, 0.424 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1554.2 | 1554.2 | 1554.2 | 0.0 | 65.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32398 | 0.32398 | 0.32398 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 806.42 | 806.42 | 806.42 | 0.0 | 34.16 Other | | 0.06463 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48904e+06 ave 6.48904e+06 max 6.48904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489042 Ave neighs/atom = 811.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.103060544155, Press = 31.0830529389136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -1575126 -68303.928 -1582566.7 -68626.588 312.06472 312.06472 47428.065 47428.065 -3664.6952 -3713.2524 90000 -1575084.7 -68302.135 -1582394.2 -68619.108 306.56448 306.56448 47434.55 47434.55 -50112.612 -50776.604 Loop time of 2376.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.216 hours/ns, 0.421 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1575.8 | 1575.8 | 1575.8 | 0.0 | 66.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32667 | 0.32667 | 0.32667 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 800.62 | 800.62 | 800.62 | 0.0 | 33.69 Other | | 0.06476 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48886e+06 ave 6.48886e+06 max 6.48886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488857 Ave neighs/atom = 811.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.105279122857, Press = 36.7624007342588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -1575084.7 -68302.135 -1582394.2 -68619.108 306.56448 306.56448 47434.55 47434.55 -50112.612 -50776.604 91000 -1575210.4 -68307.589 -1582503.6 -68623.849 305.87492 305.87492 47420.846 47420.846 6367.626 6451.9971 Loop time of 2401.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 667.116 hours/ns, 0.416 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1586.2 | 1586.2 | 1586.2 | 0.0 | 66.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34749 | 0.34749 | 0.34749 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 814.92 | 814.92 | 814.92 | 0.0 | 33.93 Other | | 0.1168 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48785e+06 ave 6.48785e+06 max 6.48785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487846 Ave neighs/atom = 810.981 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.097857950257, Press = 38.74065440103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -1575210.4 -68307.589 -1582503.6 -68623.849 305.87492 305.87492 47420.846 47420.846 6367.626 6451.9971 92000 -1575198 -68307.049 -1582543.1 -68625.563 308.05527 308.05527 47422.697 47422.697 -545.49408 -552.72188 Loop time of 2389.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.814 hours/ns, 0.418 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1574 | 1574 | 1574 | 0.0 | 65.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30526 | 0.30526 | 0.30526 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 815.37 | 815.37 | 815.37 | 0.0 | 34.12 Other | | 0.06423 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49085e+06 ave 6.49085e+06 max 6.49085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490848 Ave neighs/atom = 811.356 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.090132554373, Press = 39.1664493612724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -1575198 -68307.049 -1582543.1 -68625.563 308.05527 308.05527 47422.697 47422.697 -545.49408 -552.72188 93000 -1575105.7 -68303.048 -1582541.5 -68625.493 311.85678 311.85678 47426.897 47426.897 7353.8328 7451.2711 Loop time of 2388.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.377 hours/ns, 0.419 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1569.2 | 1569.2 | 1569.2 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31087 | 0.31087 | 0.31087 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 818.58 | 818.58 | 818.58 | 0.0 | 34.28 Other | | 0.1164 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4896e+06 ave 6.4896e+06 max 6.4896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489599 Ave neighs/atom = 811.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.104475147982, Press = 29.9402483649135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -1575105.7 -68303.048 -1582541.5 -68625.493 311.85678 311.85678 47426.897 47426.897 7353.8328 7451.2711 94000 -1575169.8 -68305.826 -1582603.2 -68628.169 311.75747 311.75747 47415.128 47415.128 -402.82096 -408.15834 Loop time of 2420.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 672.316 hours/ns, 0.413 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1592.9 | 1592.9 | 1592.9 | 0.0 | 65.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2852 | 0.2852 | 0.2852 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 827.12 | 827.12 | 827.12 | 0.0 | 34.17 Other | | 0.07914 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48912e+06 ave 6.48912e+06 max 6.48912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489116 Ave neighs/atom = 811.139 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.105019991205, Press = 25.2949552562524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -1575169.8 -68305.826 -1582603.2 -68628.169 311.75747 311.75747 47415.128 47415.128 -402.82096 -408.15834 95000 -1575031.2 -68299.819 -1582473.8 -68622.557 312.1407 312.1407 47428.381 47428.381 -12403.377 -12567.722 Loop time of 2408.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 669.042 hours/ns, 0.415 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1583.6 | 1583.6 | 1583.6 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31318 | 0.31318 | 0.31318 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 824.56 | 824.56 | 824.56 | 0.0 | 34.23 Other | | 0.0851 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48952e+06 ave 6.48952e+06 max 6.48952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489525 Ave neighs/atom = 811.191 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.101249575177, Press = 22.3736275077514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -1575031.2 -68299.819 -1582473.8 -68622.557 312.1407 312.1407 47428.381 47428.381 -12403.377 -12567.722 96000 -1575050.2 -68300.64 -1582427.8 -68620.563 309.41787 309.41787 47425.776 47425.776 4963.8363 5029.6072 Loop time of 2386.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.011 hours/ns, 0.419 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1569.6 | 1569.6 | 1569.6 | 0.0 | 65.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29546 | 0.29546 | 0.29546 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 816.88 | 816.88 | 816.88 | 0.0 | 34.22 Other | | 0.07889 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48935e+06 ave 6.48935e+06 max 6.48935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489351 Ave neighs/atom = 811.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.114731206697, Press = 13.848601658895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -1575050.2 -68300.64 -1582427.8 -68620.563 309.41787 309.41787 47425.776 47425.776 4963.8363 5029.6072 97000 -1575180.3 -68306.284 -1582623.6 -68629.054 312.17097 312.17097 47420.371 47420.371 14841.779 15038.433 Loop time of 2441 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 678.055 hours/ns, 0.410 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1607.6 | 1607.6 | 1607.6 | 0.0 | 65.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33462 | 0.33462 | 0.33462 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 832.99 | 832.99 | 832.99 | 0.0 | 34.13 Other | | 0.06486 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48956e+06 ave 6.48956e+06 max 6.48956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489557 Ave neighs/atom = 811.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.112423457511, Press = 19.385898148566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -1575180.3 -68306.284 -1582623.6 -68629.054 312.17097 312.17097 47420.371 47420.371 14841.779 15038.433 98000 -1575056.9 -68300.931 -1582348.8 -68617.14 305.82499 305.82499 47429.371 47429.371 -5875.6089 -5953.4607 Loop time of 2414.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 670.808 hours/ns, 0.414 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1591.9 | 1591.9 | 1591.9 | 0.0 | 65.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30869 | 0.30869 | 0.30869 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 822.67 | 822.67 | 822.67 | 0.0 | 34.07 Other | | 0.07343 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49001e+06 ave 6.49001e+06 max 6.49001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490010 Ave neighs/atom = 811.251 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.114859035353, Press = 16.0657928517959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -1575056.9 -68300.931 -1582348.8 -68617.14 305.82499 305.82499 47429.371 47429.371 -5875.6089 -5953.4607 99000 -1575141.8 -68304.613 -1582471.6 -68622.461 307.41083 307.41083 47422.231 47422.231 17960.305 18198.279 Loop time of 2300.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 639.057 hours/ns, 0.435 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1517.9 | 1517.9 | 1517.9 | 0.0 | 65.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32867 | 0.32867 | 0.32867 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 782.33 | 782.33 | 782.33 | 0.0 | 34.01 Other | | 0.06539 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4893e+06 ave 6.4893e+06 max 6.4893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489304 Ave neighs/atom = 811.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.116344651276, Press = 9.88413704830919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -1575141.8 -68304.613 -1582471.6 -68622.461 307.41083 307.41083 47422.231 47422.231 17960.305 18198.279 100000 -1575142.3 -68304.635 -1582442 -68621.177 306.14806 306.14806 47430.993 47430.993 -14415.833 -14606.843 Loop time of 2405.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 668.318 hours/ns, 0.416 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1580 | 1580 | 1580 | 0.0 | 65.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32346 | 0.32346 | 0.32346 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 825.5 | 825.5 | 825.5 | 0.0 | 34.31 Other | | 0.0894 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48925e+06 ave 6.48925e+06 max 6.48925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489253 Ave neighs/atom = 811.157 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.112817250481, Press = 7.13826517478259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -1575142.3 -68304.635 -1582442 -68621.177 306.14806 306.14806 47430.993 47430.993 -14415.833 -14606.843 101000 -1575134.1 -68304.278 -1582512.7 -68624.243 309.4587 309.4587 47418.205 47418.205 -12003.336 -12162.38 Loop time of 2444.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 678.890 hours/ns, 0.409 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1606.6 | 1606.6 | 1606.6 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32941 | 0.32941 | 0.32941 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 836.98 | 836.98 | 836.98 | 0.0 | 34.25 Other | | 0.07991 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48843e+06 ave 6.48843e+06 max 6.48843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488427 Ave neighs/atom = 811.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.096024232294, Press = 8.2747849861029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -1575134.1 -68304.278 -1582512.7 -68624.243 309.4587 309.4587 47418.205 47418.205 -12003.336 -12162.38 102000 -1575109.2 -68303.198 -1582465.3 -68622.188 308.5146 308.5146 47429.585 47429.585 -23769.517 -24084.464 Loop time of 2463.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 684.175 hours/ns, 0.406 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1620.6 | 1620.6 | 1620.6 | 0.0 | 65.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33283 | 0.33283 | 0.33283 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 842.04 | 842.04 | 842.04 | 0.0 | 34.19 Other | | 0.1037 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4905e+06 ave 6.4905e+06 max 6.4905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490505 Ave neighs/atom = 811.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.099347011532, Press = 5.71317108001967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -1575109.2 -68303.198 -1582465.3 -68622.188 308.5146 308.5146 47429.585 47429.585 -23769.517 -24084.464 103000 -1575201.6 -68307.207 -1582507.5 -68624.021 306.41082 306.41082 47416.426 47416.426 16643.254 16863.777 Loop time of 2427.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 674.262 hours/ns, 0.412 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1599.5 | 1599.5 | 1599.5 | 0.0 | 65.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31366 | 0.31366 | 0.31366 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 827.47 | 827.47 | 827.47 | 0.0 | 34.09 Other | | 0.06625 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48865e+06 ave 6.48865e+06 max 6.48865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488652 Ave neighs/atom = 811.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.107607717584, Press = 5.58467111999458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -1575201.6 -68307.207 -1582507.5 -68624.021 306.41082 306.41082 47416.426 47416.426 16643.254 16863.777 104000 -1575215.9 -68307.824 -1582585.6 -68627.405 309.08637 309.08637 47434.616 47434.616 4251.3633 4307.6939 Loop time of 2443.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 678.633 hours/ns, 0.409 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1607.8 | 1607.8 | 1607.8 | 0.0 | 65.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28682 | 0.28682 | 0.28682 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 834.91 | 834.91 | 834.91 | 0.0 | 34.17 Other | | 0.06473 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49037e+06 ave 6.49037e+06 max 6.49037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490373 Ave neighs/atom = 811.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.09300818227, Press = 18.8181685283949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -1575215.9 -68307.824 -1582585.6 -68627.405 309.08637 309.08637 47434.616 47434.616 4251.3633 4307.6939 105000 -1575057.9 -68300.974 -1582571.1 -68626.776 315.10384 315.10384 47420.646 47420.646 24126.673 24446.351 Loop time of 2502.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 695.019 hours/ns, 0.400 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1650.3 | 1650.3 | 1650.3 | 0.0 | 65.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33087 | 0.33087 | 0.33087 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 851.36 | 851.36 | 851.36 | 0.0 | 34.03 Other | | 0.07854 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4879e+06 ave 6.4879e+06 max 6.4879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487895 Ave neighs/atom = 810.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.102445688258, Press = 15.8890753822416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -1575057.9 -68300.974 -1582571.1 -68626.776 315.10384 315.10384 47420.646 47420.646 24126.673 24446.351 106000 -1575274.9 -68310.383 -1582628.9 -68629.282 308.42726 308.42726 47423.485 47423.485 15449.634 15654.342 Loop time of 2455.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 681.972 hours/ns, 0.407 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1613.1 | 1613.1 | 1613.1 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29405 | 0.29405 | 0.29405 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 841.59 | 841.59 | 841.59 | 0.0 | 34.28 Other | | 0.09026 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48931e+06 ave 6.48931e+06 max 6.48931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489309 Ave neighs/atom = 811.164 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.105612805917, Press = 13.9723594359386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -1575274.9 -68310.383 -1582628.9 -68629.282 308.42726 308.42726 47423.485 47423.485 15449.634 15654.342 107000 -1575068 -68301.41 -1582512.7 -68624.247 312.2352 312.2352 47411.112 47411.112 10766.695 10909.353 Loop time of 2477.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 688.305 hours/ns, 0.404 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1634.3 | 1634.3 | 1634.3 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37142 | 0.37142 | 0.37142 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 843.19 | 843.19 | 843.19 | 0.0 | 34.03 Other | | 0.07834 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48949e+06 ave 6.48949e+06 max 6.48949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489486 Ave neighs/atom = 811.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.089832202257, Press = 13.8287660195869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -1575068 -68301.41 -1582512.7 -68624.247 312.2352 312.2352 47411.112 47411.112 10766.695 10909.353 108000 -1575059.5 -68301.043 -1582466 -68622.222 310.63212 310.63212 47424.564 47424.564 -16974.933 -17199.851 Loop time of 2493.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 692.591 hours/ns, 0.401 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1637.6 | 1637.6 | 1637.6 | 0.0 | 65.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33377 | 0.33377 | 0.33377 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 855.26 | 855.26 | 855.26 | 0.0 | 34.30 Other | | 0.09204 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49084e+06 ave 6.49084e+06 max 6.49084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490843 Ave neighs/atom = 811.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.095549991071, Press = 14.7794171803863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -1575059.5 -68301.043 -1582466 -68622.222 310.63212 310.63212 47424.564 47424.564 -16974.933 -17199.851 109000 -1575019.5 -68299.308 -1582526.4 -68624.839 314.84117 314.84117 47430.665 47430.665 -6338.8362 -6422.8258 Loop time of 2483.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 689.941 hours/ns, 0.403 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1632.6 | 1632.6 | 1632.6 | 0.0 | 65.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29341 | 0.29341 | 0.29341 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 850.87 | 850.87 | 850.87 | 0.0 | 34.26 Other | | 0.06541 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48891e+06 ave 6.48891e+06 max 6.48891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488909 Ave neighs/atom = 811.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.115076866872, Press = 6.84202039663741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -1575019.5 -68299.308 -1582526.4 -68624.839 314.84117 314.84117 47430.665 47430.665 -6338.8362 -6422.8258 110000 -1575079.2 -68301.899 -1582405.8 -68619.609 307.27748 307.27748 47429.453 47429.453 -20835.18 -21111.246 Loop time of 2515.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 698.876 hours/ns, 0.397 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1653.5 | 1653.5 | 1653.5 | 0.0 | 65.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33869 | 0.33869 | 0.33869 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 862.01 | 862.01 | 862.01 | 0.0 | 34.26 Other | | 0.0658 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48846e+06 ave 6.48846e+06 max 6.48846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488455 Ave neighs/atom = 811.057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.12535094559, Press = 9.31539943704215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -1575079.2 -68301.899 -1582405.8 -68619.609 307.27748 307.27748 47429.453 47429.453 -20835.18 -21111.246 111000 -1575093 -68302.496 -1582462.5 -68622.067 309.07711 309.07711 47422.539 47422.539 -8564.7687 -8678.2519 Loop time of 2517.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 699.295 hours/ns, 0.397 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1656.4 | 1656.4 | 1656.4 | 0.0 | 65.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29204 | 0.29204 | 0.29204 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 860.64 | 860.64 | 860.64 | 0.0 | 34.19 Other | | 0.09608 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48879e+06 ave 6.48879e+06 max 6.48879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488790 Ave neighs/atom = 811.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.135367168329, Press = 12.945772165632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -1575093 -68302.496 -1582462.5 -68622.067 309.07711 309.07711 47422.539 47422.539 -8564.7687 -8678.2519 112000 -1575219.1 -68307.967 -1582595.5 -68627.836 309.36561 309.36561 47413.563 47413.563 29233.625 29620.97 Loop time of 2517.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 699.315 hours/ns, 0.397 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1653.8 | 1653.8 | 1653.8 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32806 | 0.32806 | 0.32806 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 863.37 | 863.37 | 863.37 | 0.0 | 34.29 Other | | 0.07939 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48979e+06 ave 6.48979e+06 max 6.48979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489790 Ave neighs/atom = 811.224 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.135279148396, Press = 11.5485600057068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -1575219.1 -68307.967 -1582595.5 -68627.836 309.36561 309.36561 47413.563 47413.563 29233.625 29620.97 113000 -1575134 -68304.276 -1582426.1 -68620.49 305.83044 305.83044 47427.666 47427.666 -1793.5686 -1817.3333 Loop time of 2535.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 704.219 hours/ns, 0.394 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1666.6 | 1666.6 | 1666.6 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29842 | 0.29842 | 0.29842 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 868.18 | 868.18 | 868.18 | 0.0 | 34.25 Other | | 0.093 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49061e+06 ave 6.49061e+06 max 6.49061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490611 Ave neighs/atom = 811.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.127880448729, Press = 12.8586927912362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -1575134 -68304.276 -1582426.1 -68620.49 305.83044 305.83044 47427.666 47427.666 -1793.5686 -1817.3333 114000 -1575065.9 -68301.322 -1582488.5 -68623.196 311.30486 311.30486 47428.236 47428.236 -3300.1513 -3343.8783 Loop time of 2544.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 706.789 hours/ns, 0.393 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1671.4 | 1671.4 | 1671.4 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36247 | 0.36247 | 0.36247 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 872.57 | 872.57 | 872.57 | 0.0 | 34.29 Other | | 0.09284 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48896e+06 ave 6.48896e+06 max 6.48896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488956 Ave neighs/atom = 811.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.120684748324, Press = 12.703790008024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -1575065.9 -68301.322 -1582488.5 -68623.196 311.30486 311.30486 47428.236 47428.236 -3300.1513 -3343.8783 115000 -1575039.5 -68300.178 -1582370.1 -68618.061 307.44534 307.44534 47426.68 47426.68 -40382.132 -40917.195 Loop time of 2555.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 709.795 hours/ns, 0.391 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1680.5 | 1680.5 | 1680.5 | 0.0 | 65.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29694 | 0.29694 | 0.29694 | 0.0 | 0.01 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 874.45 | 874.45 | 874.45 | 0.0 | 34.22 Other | | 0.06668 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48891e+06 ave 6.48891e+06 max 6.48891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488906 Ave neighs/atom = 811.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.12192869901, Press = 12.3528584083893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -1575039.5 -68300.178 -1582370.1 -68618.061 307.44534 307.44534 47426.68 47426.68 -40382.132 -40917.195 116000 -1575102 -68302.889 -1582522.4 -68624.664 311.20927 311.20927 47428.359 47428.359 -1489.1687 -1508.9002 Loop time of 2552.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 709.080 hours/ns, 0.392 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1680.2 | 1680.2 | 1680.2 | 0.0 | 65.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4097 | 0.4097 | 0.4097 | 0.0 | 0.02 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 872.03 | 872.03 | 872.03 | 0.0 | 34.16 Other | | 0.06702 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48889e+06 ave 6.48889e+06 max 6.48889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488890 Ave neighs/atom = 811.111 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.129975452067, Press = 12.336084222289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -1575102 -68302.889 -1582522.4 -68624.664 311.20927 311.20927 47428.359 47428.359 -1489.1687 -1508.9002 117000 -1575065 -68301.28 -1582418.4 -68620.156 308.40475 308.40475 47423.156 47423.156 -6687.6243 -6776.2353 Loop time of 2569.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 713.852 hours/ns, 0.389 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1687.9 | 1687.9 | 1687.9 | 0.0 | 65.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3856 | 0.3856 | 0.3856 | 0.0 | 0.02 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 881.54 | 881.54 | 881.54 | 0.0 | 34.30 Other | | 0.06693 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4889e+06 ave 6.4889e+06 max 6.4889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488896 Ave neighs/atom = 811.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.132490847196, Press = 20.794378924951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -1575065 -68301.28 -1582418.4 -68620.156 308.40475 308.40475 47423.156 47423.156 -6687.6243 -6776.2353 118000 -1575165.4 -68305.635 -1582550.5 -68625.886 309.73523 309.73523 47424.164 47424.164 -3688.1354 -3737.0032 Loop time of 2590.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 719.628 hours/ns, 0.386 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1704.5 | 1704.5 | 1704.5 | 0.0 | 65.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31427 | 0.31427 | 0.31427 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 885.83 | 885.83 | 885.83 | 0.0 | 34.19 Other | | 0.06707 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49031e+06 ave 6.49031e+06 max 6.49031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490306 Ave neighs/atom = 811.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.128717437334, Press = 22.0865214301562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -1575165.4 -68305.635 -1582550.5 -68625.886 309.73523 309.73523 47424.164 47424.164 -3688.1354 -3737.0032 119000 -1575119.7 -68303.653 -1582497.2 -68623.574 309.41527 309.41527 47417.764 47417.764 -4026.8611 -4080.217 Loop time of 2620.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 727.898 hours/ns, 0.382 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1723.1 | 1723.1 | 1723.1 | 0.0 | 65.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37039 | 0.37039 | 0.37039 | 0.0 | 0.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 896.87 | 896.87 | 896.87 | 0.0 | 34.23 Other | | 0.08734 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48978e+06 ave 6.48978e+06 max 6.48978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489778 Ave neighs/atom = 811.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.115194190617, Press = 19.4976123717262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -1575119.7 -68303.653 -1582497.2 -68623.574 309.41527 309.41527 47417.764 47417.764 -4026.8611 -4080.217 120000 -1575063.4 -68301.213 -1582425.7 -68620.471 308.77532 308.77532 47416.692 47416.692 2448.2065 2480.6453 Loop time of 2586.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 718.573 hours/ns, 0.387 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1699.5 | 1699.5 | 1699.5 | 0.0 | 65.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33797 | 0.33797 | 0.33797 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 886.98 | 886.98 | 886.98 | 0.0 | 34.29 Other | | 0.09365 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49012e+06 ave 6.49012e+06 max 6.49012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490125 Ave neighs/atom = 811.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.11805904077, Press = 17.959037870905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -1575063.4 -68301.213 -1582425.7 -68620.471 308.77532 308.77532 47416.692 47416.692 2448.2066 2480.6453 121000 -1574994.8 -68298.238 -1582377.2 -68618.371 309.62067 309.62067 47425.58 47425.58 -15304.294 -15507.076 Loop time of 2641.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 733.856 hours/ns, 0.379 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1734.2 | 1734.2 | 1734.2 | 0.0 | 65.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36334 | 0.36334 | 0.36334 | 0.0 | 0.01 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 907.19 | 907.19 | 907.19 | 0.0 | 34.34 Other | | 0.108 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49072e+06 ave 6.49072e+06 max 6.49072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490718 Ave neighs/atom = 811.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.116613770425, Press = 23.8189273777594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -1574994.8 -68298.238 -1582377.2 -68618.371 309.62067 309.62067 47425.58 47425.58 -15304.294 -15507.076 122000 -1575061.2 -68301.115 -1582495 -68623.477 311.77609 311.77609 47429.265 47429.265 -7574.5067 -7674.869 Loop time of 2648.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 735.649 hours/ns, 0.378 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1734.6 | 1734.6 | 1734.6 | 0.0 | 65.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33274 | 0.33274 | 0.33274 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 913.37 | 913.37 | 913.37 | 0.0 | 34.49 Other | | 0.0805 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48914e+06 ave 6.48914e+06 max 6.48914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489141 Ave neighs/atom = 811.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.126858973564, Press = 17.0623658398408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -1575061.2 -68301.115 -1582495 -68623.477 311.77609 311.77609 47429.265 47429.265 -7574.5067 -7674.869 123000 -1575144.3 -68304.72 -1582537.3 -68625.312 310.06469 310.06469 47428.897 47428.897 -8272.1805 -8381.7869 Loop time of 2631.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 731.040 hours/ns, 0.380 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1728.7 | 1728.7 | 1728.7 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29709 | 0.29709 | 0.29709 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 902.67 | 902.67 | 902.67 | 0.0 | 34.30 Other | | 0.06808 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48856e+06 ave 6.48856e+06 max 6.48856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488565 Ave neighs/atom = 811.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.119856135107, Press = 18.3737547594798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -1575144.3 -68304.72 -1582537.3 -68625.312 310.06469 310.06469 47428.897 47428.897 -8272.1805 -8381.7869 124000 -1575062.9 -68301.193 -1582492.3 -68623.359 311.58691 311.58691 47426.514 47426.514 9604.828 9732.0919 Loop time of 2611.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 725.425 hours/ns, 0.383 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1715.8 | 1715.8 | 1715.8 | 0.0 | 65.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32499 | 0.32499 | 0.32499 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 895.27 | 895.27 | 895.27 | 0.0 | 34.28 Other | | 0.09461 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48883e+06 ave 6.48883e+06 max 6.48883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488833 Ave neighs/atom = 811.104 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.117988676188, Press = 25.2647276787832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -1575062.9 -68301.193 -1582492.3 -68623.359 311.58691 311.58691 47426.514 47426.514 9604.828 9732.092 125000 -1575108.1 -68303.152 -1582515.4 -68624.364 310.66373 310.66373 47416.186 47416.186 449.15814 455.10949 Loop time of 2684.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 745.624 hours/ns, 0.373 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1759 | 1759 | 1759 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34023 | 0.34023 | 0.34023 | 0.0 | 0.01 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 924.85 | 924.85 | 924.85 | 0.0 | 34.45 Other | | 0.08137 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48895e+06 ave 6.48895e+06 max 6.48895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488950 Ave neighs/atom = 811.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.122508292591, Press = 26.959748979591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -1575108.1 -68303.152 -1582515.4 -68624.364 310.66373 310.66373 47416.186 47416.186 449.15814 455.10949 126000 -1575242.7 -68308.987 -1582532.1 -68625.088 305.72103 305.72103 47415.651 47415.651 12828.131 12998.104 Loop time of 2646.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 735.129 hours/ns, 0.378 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1739.2 | 1739.2 | 1739.2 | 0.0 | 65.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3268 | 0.3268 | 0.3268 | 0.0 | 0.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 906.88 | 906.88 | 906.88 | 0.0 | 34.27 Other | | 0.09707 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4904e+06 ave 6.4904e+06 max 6.4904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490403 Ave neighs/atom = 811.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.116889273091, Press = 28.0923995309843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -1575242.7 -68308.987 -1582532.1 -68625.088 305.72103 305.72103 47415.651 47415.651 12828.131 12998.104 127000 -1575138.2 -68304.457 -1582621.8 -68628.974 313.86065 313.86065 47427.756 47427.756 -8976.2787 -9095.2144 Loop time of 2681.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 744.736 hours/ns, 0.373 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1762.8 | 1762.8 | 1762.8 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29891 | 0.29891 | 0.29891 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 917.86 | 917.86 | 917.86 | 0.0 | 34.23 Other | | 0.06929 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49044e+06 ave 6.49044e+06 max 6.49044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490445 Ave neighs/atom = 811.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.112825822944, Press = 23.4098115444383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -1575138.2 -68304.457 -1582621.8 -68628.974 313.86065 313.86065 47427.756 47427.756 -8976.2787 -9095.2144 128000 -1575091.9 -68302.449 -1582517.1 -68624.438 311.41544 311.41544 47418.371 47418.371 -6588.5789 -6675.8776 Loop time of 2669.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 741.597 hours/ns, 0.375 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1751.7 | 1751.7 | 1751.7 | 0.0 | 65.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30929 | 0.30929 | 0.30929 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 917.65 | 917.65 | 917.65 | 0.0 | 34.37 Other | | 0.06851 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48839e+06 ave 6.48839e+06 max 6.48839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488387 Ave neighs/atom = 811.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.117891381088, Press = 21.085066797038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -1575091.9 -68302.449 -1582517.1 -68624.438 311.41544 311.41544 47418.371 47418.371 -6588.5789 -6675.8775 129000 -1575144.6 -68304.735 -1582529.7 -68624.983 309.7318 309.7318 47420.889 47420.889 25052.439 25384.383 Loop time of 2314.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 642.830 hours/ns, 0.432 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1520.7 | 1520.7 | 1520.7 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26678 | 0.26678 | 0.26678 | 0.0 | 0.01 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 793.13 | 793.13 | 793.13 | 0.0 | 34.27 Other | | 0.07018 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49004e+06 ave 6.49004e+06 max 6.49004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490042 Ave neighs/atom = 811.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.12194629997, Press = 29.8312087913061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -1575144.6 -68304.735 -1582529.7 -68624.983 309.7318 309.7318 47420.889 47420.889 25052.439 25384.383 130000 -1575258.4 -68309.671 -1582517.7 -68624.463 304.45553 304.45553 47418.573 47418.573 17966.417 18204.472 Loop time of 2251.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 625.337 hours/ns, 0.444 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1479.6 | 1479.6 | 1479.6 | 0.0 | 65.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27306 | 0.27306 | 0.27306 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 771.26 | 771.26 | 771.26 | 0.0 | 34.26 Other | | 0.06842 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49014e+06 ave 6.49014e+06 max 6.49014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490143 Ave neighs/atom = 811.268 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.108808669625, Press = 32.8514666401736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -1575258.4 -68309.671 -1582517.7 -68624.463 304.45553 304.45553 47418.573 47418.573 17966.417 18204.472 131000 -1575131.9 -68304.183 -1582537 -68625.297 310.56966 310.56966 47418.463 47418.463 5951.3744 6030.2301 Loop time of 2255.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 626.431 hours/ns, 0.443 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1478.2 | 1478.2 | 1478.2 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26568 | 0.26568 | 0.26568 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 776.67 | 776.67 | 776.67 | 0.0 | 34.44 Other | | 0.06662 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48973e+06 ave 6.48973e+06 max 6.48973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489731 Ave neighs/atom = 811.216 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.103509580488, Press = 27.4517728030651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -1575131.9 -68304.183 -1582537 -68625.297 310.56966 310.56966 47418.463 47418.463 5951.3744 6030.2301 132000 -1575042.2 -68300.295 -1582397.8 -68619.263 308.49397 308.49397 47430.611 47430.611 -22612.085 -22911.695 Loop time of 2260.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 627.817 hours/ns, 0.442 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1484.4 | 1484.4 | 1484.4 | 0.0 | 65.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27239 | 0.27239 | 0.27239 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 775.39 | 775.39 | 775.39 | 0.0 | 34.31 Other | | 0.06939 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4902e+06 ave 6.4902e+06 max 6.4902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490199 Ave neighs/atom = 811.275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.11465375533, Press = 23.6687375674902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -1575042.2 -68300.295 -1582397.8 -68619.263 308.49397 308.49397 47430.611 47430.611 -22612.085 -22911.695 133000 -1575240.4 -68308.889 -1582662.6 -68630.747 311.28924 311.28924 47423.384 47423.384 4117.353 4171.9079 Loop time of 2259.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 627.658 hours/ns, 0.443 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1480.9 | 1480.9 | 1480.9 | 0.0 | 65.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27335 | 0.27335 | 0.27335 | 0.0 | 0.01 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 778.31 | 778.31 | 778.31 | 0.0 | 34.44 Other | | 0.07015 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48811e+06 ave 6.48811e+06 max 6.48811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488114 Ave neighs/atom = 811.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.122838454961, Press = 17.5118144991374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -1575240.4 -68308.889 -1582662.6 -68630.747 311.28924 311.28924 47423.384 47423.384 4117.353 4171.9079 134000 -1574988.9 -68297.981 -1582478.5 -68622.763 314.11673 314.11673 47416.813 47416.813 21733.961 22021.936 Loop time of 2271.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 630.859 hours/ns, 0.440 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1492.2 | 1492.2 | 1492.2 | 0.0 | 65.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2616 | 0.2616 | 0.2616 | 0.0 | 0.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 778.6 | 778.6 | 778.6 | 0.0 | 34.28 Other | | 0.06821 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4896e+06 ave 6.4896e+06 max 6.4896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489600 Ave neighs/atom = 811.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.122891304552, Press = 19.7296759136015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -1574988.9 -68297.981 -1582478.5 -68622.763 314.11673 314.11673 47416.813 47416.813 21733.961 22021.936 135000 -1575165.5 -68305.64 -1582492.3 -68623.362 307.28874 307.28874 47424.4 47424.4 9456.4926 9581.7911 Loop time of 2279.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 633.209 hours/ns, 0.439 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1499.1 | 1499.1 | 1499.1 | 0.0 | 65.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27251 | 0.27251 | 0.27251 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 780.09 | 780.09 | 780.09 | 0.0 | 34.22 Other | | 0.06938 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49076e+06 ave 6.49076e+06 max 6.49076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490763 Ave neighs/atom = 811.345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.121307507858, Press = 22.3051529092488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -1575165.5 -68305.64 -1582492.3 -68623.362 307.28874 307.28874 47424.4 47424.4 9456.4926 9581.7911 136000 -1575247.8 -68309.21 -1582594.1 -68627.775 308.10487 308.10487 47419.122 47419.122 -16496.176 -16714.75 Loop time of 2295.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 637.553 hours/ns, 0.436 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1508 | 1508 | 1508 | 0.0 | 65.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26217 | 0.26217 | 0.26217 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 786.81 | 786.81 | 786.81 | 0.0 | 34.28 Other | | 0.06822 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48933e+06 ave 6.48933e+06 max 6.48933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489326 Ave neighs/atom = 811.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.115550964961, Press = 21.3325726347976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -1575247.8 -68309.21 -1582594.1 -68627.775 308.10487 308.10487 47419.122 47419.122 -16496.176 -16714.75 137000 -1575212.8 -68307.694 -1582568.8 -68626.676 308.50818 308.50818 47414.669 47414.669 10056.378 10189.625 Loop time of 2303.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 639.860 hours/ns, 0.434 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1515.8 | 1515.8 | 1515.8 | 0.0 | 65.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2671 | 0.2671 | 0.2671 | 0.0 | 0.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 787.38 | 787.38 | 787.38 | 0.0 | 34.18 Other | | 0.06968 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49004e+06 ave 6.49004e+06 max 6.49004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490045 Ave neighs/atom = 811.256 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.106886199724, Press = 28.757148188109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -1575212.8 -68307.694 -1582568.8 -68626.676 308.50818 308.50818 47414.669 47414.669 10056.378 10189.625 138000 -1575130.6 -68304.126 -1582446.1 -68621.356 306.81289 306.81289 47428.298 47428.298 -10504.165 -10643.346 Loop time of 2306.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 640.633 hours/ns, 0.434 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1515.5 | 1515.5 | 1515.5 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2679 | 0.2679 | 0.2679 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 790.48 | 790.48 | 790.48 | 0.0 | 34.28 Other | | 0.06905 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49023e+06 ave 6.49023e+06 max 6.49023e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490226 Ave neighs/atom = 811.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.107567422491, Press = 28.5155790474903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -1575130.6 -68304.126 -1582446.1 -68621.356 306.81289 306.81289 47428.298 47428.298 -10504.165 -10643.346 139000 -1575136.7 -68304.391 -1582541.1 -68625.477 310.54241 310.54241 47422.682 47422.682 23006.685 23311.523 Loop time of 2322.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 645.251 hours/ns, 0.430 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1525.1 | 1525.1 | 1525.1 | 0.0 | 65.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26724 | 0.26724 | 0.26724 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 797.49 | 797.49 | 797.49 | 0.0 | 34.33 Other | | 0.06945 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48921e+06 ave 6.48921e+06 max 6.48921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489214 Ave neighs/atom = 811.152 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.11278424218, Press = 29.28901449749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -1575136.7 -68304.391 -1582541.1 -68625.477 310.54241 310.54241 47422.682 47422.682 23006.685 23311.523 140000 -1575140.4 -68304.552 -1582454.3 -68621.711 306.74501 306.74501 47415.087 47415.087 -1489.4734 -1509.209 Loop time of 2339.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.871 hours/ns, 0.427 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1533.7 | 1533.7 | 1533.7 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27055 | 0.27055 | 0.27055 | 0.0 | 0.01 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 805.49 | 805.49 | 805.49 | 0.0 | 34.43 Other | | 0.07012 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48921e+06 ave 6.48921e+06 max 6.48921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489207 Ave neighs/atom = 811.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.113138327301, Press = 32.5887254084973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -1575140.4 -68304.552 -1582454.3 -68621.711 306.74501 306.74501 47415.087 47415.087 -1489.4734 -1509.209 141000 -1575040.5 -68300.218 -1582332.3 -68616.422 305.82079 305.82079 47423.355 47423.355 17445.089 17676.236 Loop time of 2350.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.915 hours/ns, 0.425 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1539.6 | 1539.6 | 1539.6 | 0.0 | 65.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27005 | 0.27005 | 0.27005 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 810.54 | 810.54 | 810.54 | 0.0 | 34.48 Other | | 0.06954 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4911e+06 ave 6.4911e+06 max 6.4911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491103 Ave neighs/atom = 811.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.114088072421, Press = 29.6426242339608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -1575040.5 -68300.218 -1582332.3 -68616.422 305.82079 305.82079 47423.355 47423.355 17445.089 17676.236 142000 -1575022.2 -68299.427 -1582303.8 -68615.185 305.38877 305.38877 47431.338 47431.338 5640.4136 5715.149 Loop time of 2346.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.716 hours/ns, 0.426 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1543.4 | 1543.4 | 1543.4 | 0.0 | 65.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27396 | 0.27396 | 0.27396 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 802.39 | 802.39 | 802.39 | 0.0 | 34.20 Other | | 0.07089 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48924e+06 ave 6.48924e+06 max 6.48924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489239 Ave neighs/atom = 811.155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.12403296035, Press = 22.9566098791331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -1575022.2 -68299.427 -1582303.8 -68615.185 305.38877 305.38877 47431.338 47431.338 5640.4136 5715.149 143000 -1575128.7 -68304.045 -1582500.5 -68623.715 309.17292 309.17292 47419.205 47419.205 -590.54076 -598.36543 Loop time of 2348.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.355 hours/ns, 0.426 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1543.8 | 1543.8 | 1543.8 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27481 | 0.27481 | 0.27481 | 0.0 | 0.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 804.29 | 804.29 | 804.29 | 0.0 | 34.25 Other | | 0.07087 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48882e+06 ave 6.48882e+06 max 6.48882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488820 Ave neighs/atom = 811.102 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.125184783399, Press = 25.7754020517838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -1575128.7 -68304.045 -1582500.5 -68623.715 309.17292 309.17292 47419.205 47419.205 -590.54076 -598.36542 144000 -1575097.3 -68302.684 -1582477.5 -68622.72 309.52679 309.52679 47426.424 47426.424 -8744.8423 -8860.7115 Loop time of 2352.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 653.483 hours/ns, 0.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1543.8 | 1543.8 | 1543.8 | 0.0 | 65.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27586 | 0.27586 | 0.27586 | 0.0 | 0.01 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 808.43 | 808.43 | 808.43 | 0.0 | 34.36 Other | | 0.07159 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48998e+06 ave 6.48998e+06 max 6.48998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489985 Ave neighs/atom = 811.248 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.129958823327, Press = 28.246627406993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -1575097.3 -68302.684 -1582477.5 -68622.72 309.52679 309.52679 47426.424 47426.424 -8744.8423 -8860.7114 145000 -1575105.3 -68303.032 -1582465.5 -68622.2 308.68753 308.68753 47434.411 47434.411 -5886.2003 -5964.1924 Loop time of 2356.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 654.581 hours/ns, 0.424 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1544.9 | 1544.9 | 1544.9 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2803 | 0.2803 | 0.2803 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 811.22 | 811.22 | 811.22 | 0.0 | 34.42 Other | | 0.07227 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48945e+06 ave 6.48945e+06 max 6.48945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489447 Ave neighs/atom = 811.181 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.12978081354, Press = 29.6815039724431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -1575105.3 -68303.032 -1582465.5 -68622.2 308.68753 308.68753 47434.411 47434.411 -5886.2003 -5964.1924 146000 -1575150.1 -68304.972 -1582542.4 -68625.532 310.03452 310.03452 47423.758 47423.758 15428.79 15633.221 Loop time of 2367.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 657.595 hours/ns, 0.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1552.1 | 1552.1 | 1552.1 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27667 | 0.27667 | 0.27667 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 814.92 | 814.92 | 814.92 | 0.0 | 34.42 Other | | 0.07167 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48828e+06 ave 6.48828e+06 max 6.48828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488275 Ave neighs/atom = 811.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.132849765319, Press = 35.5582739486502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -1575150.1 -68304.972 -1582542.4 -68625.532 310.03452 310.03452 47423.758 47423.758 15428.79 15633.221 147000 -1575186.5 -68306.552 -1582490.2 -68623.271 306.31858 306.31858 47422.535 47422.535 -20753.487 -21028.47 Loop time of 2375.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.832 hours/ns, 0.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1558.1 | 1558.1 | 1558.1 | 0.0 | 65.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27319 | 0.27319 | 0.27319 | 0.0 | 0.01 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 817 | 817 | 817 | 0.0 | 34.39 Other | | 0.07193 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48903e+06 ave 6.48903e+06 max 6.48903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489030 Ave neighs/atom = 811.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.131390101623, Press = 38.6282164667187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -1575186.5 -68306.552 -1582490.2 -68623.271 306.31858 306.31858 47422.535 47422.535 -20753.487 -21028.47 148000 -1575129.2 -68304.065 -1582472.6 -68622.508 307.98637 307.98637 47419.947 47419.947 23402.246 23712.326 Loop time of 2048.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.042 ns/day, 568.963 hours/ns, 0.488 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1331.3 | 1331.3 | 1331.3 | 0.0 | 65.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24419 | 0.24419 | 0.24419 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 716.68 | 716.68 | 716.68 | 0.0 | 34.99 Other | | 0.06243 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49004e+06 ave 6.49004e+06 max 6.49004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490042 Ave neighs/atom = 811.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.118650653669, Press = 41.812217797197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -1575129.2 -68304.065 -1582472.6 -68622.508 307.98637 307.98637 47419.947 47419.947 23402.246 23712.326 149000 -1575144.1 -68304.714 -1582539.2 -68625.396 310.15172 310.15172 47433.807 47433.807 -42971.057 -43540.424 Loop time of 1528.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 424.686 hours/ns, 0.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 971.57 | 971.57 | 971.57 | 0.0 | 63.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1857 | 0.1857 | 0.1857 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 557.07 | 557.07 | 557.07 | 0.0 | 36.44 Other | | 0.04461 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49024e+06 ave 6.49024e+06 max 6.49024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490244 Ave neighs/atom = 811.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.119921983876, Press = 42.3750286158967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -1575144.1 -68304.714 -1582539.2 -68625.396 310.15172 310.15172 47433.807 47433.807 -42971.057 -43540.424 150000 -1575167.3 -68305.72 -1582591.7 -68627.673 311.38052 311.38052 47416.047 47416.047 -2324.98 -2355.786 Loop time of 1538.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.056 ns/day, 427.476 hours/ns, 0.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 979.49 | 979.49 | 979.49 | 0.0 | 63.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18411 | 0.18411 | 0.18411 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 559.2 | 559.2 | 559.2 | 0.0 | 36.34 Other | | 0.04506 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48833e+06 ave 6.48833e+06 max 6.48833e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488333 Ave neighs/atom = 811.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.11055120809, Press = 46.1479102956061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -1575167.3 -68305.72 -1582591.7 -68627.673 311.38052 311.38052 47416.047 47416.047 -2324.98 -2355.786 151000 -1575212 -68307.657 -1582644 -68629.94 311.70014 311.70014 47420.798 47420.798 2642.3423 2677.3534 Loop time of 1535.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.056 ns/day, 426.665 hours/ns, 0.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 975.22 | 975.22 | 975.22 | 0.0 | 63.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18518 | 0.18518 | 0.18518 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 560.54 | 560.54 | 560.54 | 0.0 | 36.49 Other | | 0.04515 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49073e+06 ave 6.49073e+06 max 6.49073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490731 Ave neighs/atom = 811.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.114056414349, Press = 42.0888097669805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -1575212 -68307.657 -1582644 -68629.94 311.70014 311.70014 47420.798 47420.798 2642.3423 2677.3534 152000 -1575128.5 -68304.035 -1582569.2 -68626.697 312.06719 312.06719 47433.086 47433.086 -49930.001 -50591.574 Loop time of 1464.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.677 hours/ns, 0.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 926.81 | 926.81 | 926.81 | 0.0 | 63.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17562 | 0.17562 | 0.17562 | 0.0 | 0.01 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 537.01 | 537.01 | 537.01 | 0.0 | 36.68 Other | | 0.04377 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48989e+06 ave 6.48989e+06 max 6.48989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489889 Ave neighs/atom = 811.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.115384992253, Press = 37.3193818288035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -1575128.5 -68304.035 -1582569.2 -68626.697 312.06719 312.06719 47433.086 47433.086 -49930.001 -50591.574 153000 -1575218.9 -68307.957 -1582505.7 -68623.943 305.60947 305.60947 47421.688 47421.688 1996.737 2023.1937 Loop time of 1469.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 408.115 hours/ns, 0.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 931.15 | 931.15 | 931.15 | 0.0 | 63.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1793 | 0.1793 | 0.1793 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 537.84 | 537.84 | 537.84 | 0.0 | 36.61 Other | | 0.04342 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48815e+06 ave 6.48815e+06 max 6.48815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488149 Ave neighs/atom = 811.019 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.113925368289, Press = 35.9986667889101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -1575218.9 -68307.957 -1582505.7 -68623.943 305.60947 305.60947 47421.688 47421.688 1996.737 2023.1937 154000 -1575102 -68302.889 -1582481.9 -68622.908 309.51064 309.51064 47418.625 47418.625 -11376.32 -11527.057 Loop time of 1590.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.054 ns/day, 441.908 hours/ns, 0.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1014.2 | 1014.2 | 1014.2 | 0.0 | 63.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19981 | 0.19981 | 0.19981 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 576.46 | 576.46 | 576.46 | 0.0 | 36.24 Other | | 0.04832 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48938e+06 ave 6.48938e+06 max 6.48938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489375 Ave neighs/atom = 811.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.105471065287, Press = 38.4935531415248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -1575102 -68302.889 -1582481.9 -68622.908 309.51064 309.51064 47418.625 47418.625 -11376.32 -11527.057 155000 -1575020.9 -68299.368 -1582478.8 -68622.775 312.78689 312.78689 47423.696 47423.696 -18.511734 -18.757014 Loop time of 1677.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.052 ns/day, 465.912 hours/ns, 0.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1074.1 | 1074.1 | 1074.1 | 0.0 | 64.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20627 | 0.20627 | 0.20627 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 602.94 | 602.94 | 602.94 | 0.0 | 35.95 Other | | 0.05157 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49012e+06 ave 6.49012e+06 max 6.49012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490119 Ave neighs/atom = 811.265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.112907281457, Press = 31.9183004722425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -1575020.9 -68299.368 -1582478.8 -68622.775 312.78689 312.78689 47423.696 47423.696 -18.511732 -18.757013 156000 -1575209.5 -68307.549 -1582574.2 -68626.914 308.87768 308.87768 47420.716 47420.716 -2381.8875 -2413.4475 Loop time of 1538.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.056 ns/day, 427.307 hours/ns, 0.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 977.66 | 977.66 | 977.66 | 0.0 | 63.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18717 | 0.18717 | 0.18717 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 560.41 | 560.41 | 560.41 | 0.0 | 36.43 Other | | 0.04582 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48935e+06 ave 6.48935e+06 max 6.48935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489354 Ave neighs/atom = 811.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.12191390529, Press = 28.9070789700611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -1575209.5 -68307.549 -1582574.2 -68626.914 308.87768 308.87768 47420.716 47420.716 -2381.8875 -2413.4475 157000 -1575061.8 -68301.143 -1582405.8 -68619.607 308.00733 308.00733 47425.379 47425.379 -13117.246 -13291.05 Loop time of 1452.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 403.556 hours/ns, 0.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 920.76 | 920.76 | 920.76 | 0.0 | 63.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17666 | 0.17666 | 0.17666 | 0.0 | 0.01 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 531.82 | 531.82 | 531.82 | 0.0 | 36.61 Other | | 0.04291 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48968e+06 ave 6.48968e+06 max 6.48968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489676 Ave neighs/atom = 811.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.12213770038, Press = 27.8166906908762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -1575061.8 -68301.143 -1582405.8 -68619.607 308.00733 308.00733 47425.379 47425.379 -13117.246 -13291.05 158000 -1575195.4 -68306.938 -1582596 -68627.859 310.38311 310.38311 47414.823 47414.823 13700.464 13881.995 Loop time of 1461.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.087 hours/ns, 0.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 923.67 | 923.67 | 923.67 | 0.0 | 63.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17505 | 0.17505 | 0.17505 | 0.0 | 0.01 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 538.02 | 538.02 | 538.02 | 0.0 | 36.80 Other | | 0.04247 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48925e+06 ave 6.48925e+06 max 6.48925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489246 Ave neighs/atom = 811.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.126916794201, Press = 23.6802889076201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -1575195.4 -68306.938 -1582596 -68627.859 310.38311 310.38311 47414.823 47414.823 13700.464 13881.995 159000 -1575230.3 -68308.451 -1582572.9 -68626.855 307.94778 307.94778 47430.684 47430.684 -15881.258 -16091.685 Loop time of 1462.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.352 hours/ns, 0.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 926.05 | 926.05 | 926.05 | 0.0 | 63.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17466 | 0.17466 | 0.17466 | 0.0 | 0.01 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 536.61 | 536.61 | 536.61 | 0.0 | 36.68 Other | | 0.04217 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49042e+06 ave 6.49042e+06 max 6.49042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490425 Ave neighs/atom = 811.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.121614366728, Press = 25.3911118018172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -1575230.3 -68308.451 -1582572.9 -68626.855 307.94778 307.94778 47430.684 47430.684 -15881.258 -16091.685 160000 -1575156.2 -68305.236 -1582531.8 -68625.072 309.33308 309.33308 47422.007 47422.007 10900.089 11044.515 Loop time of 1467.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 407.534 hours/ns, 0.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 927.61 | 927.61 | 927.61 | 0.0 | 63.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17636 | 0.17636 | 0.17636 | 0.0 | 0.01 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 539.29 | 539.29 | 539.29 | 0.0 | 36.76 Other | | 0.04294 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48872e+06 ave 6.48872e+06 max 6.48872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488724 Ave neighs/atom = 811.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.114760790766, Press = 23.7872231659337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -1575156.2 -68305.236 -1582531.8 -68625.072 309.33308 309.33308 47422.007 47422.007 10900.089 11044.515 161000 -1575364 -68314.246 -1582668.6 -68631.005 306.3575 306.3575 47426.641 47426.641 22901.23 23204.671 Loop time of 1467.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 407.557 hours/ns, 0.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 931.19 | 931.19 | 931.19 | 0.0 | 63.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17818 | 0.17818 | 0.17818 | 0.0 | 0.01 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 535.8 | 535.8 | 535.8 | 0.0 | 36.52 Other | | 0.04281 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48914e+06 ave 6.48914e+06 max 6.48914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489144 Ave neighs/atom = 811.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.105915222944, Press = 27.8666320259959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -1575364 -68314.246 -1582668.6 -68631.005 306.3575 306.3575 47426.641 47426.641 22901.23 23204.671 162000 -1575179.8 -68306.263 -1582452.3 -68621.625 305.00726 305.00726 47431.353 47431.353 -23824.376 -24140.049 Loop time of 1466.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 407.246 hours/ns, 0.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 925.37 | 925.37 | 925.37 | 0.0 | 63.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17689 | 0.17689 | 0.17689 | 0.0 | 0.01 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 540.5 | 540.5 | 540.5 | 0.0 | 36.87 Other | | 0.04289 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48921e+06 ave 6.48921e+06 max 6.48921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489210 Ave neighs/atom = 811.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.091478362013, Press = 27.7336679714282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -1575179.8 -68306.263 -1582452.3 -68621.625 305.00726 305.00726 47431.353 47431.353 -23824.376 -24140.049 163000 -1575073.2 -68301.637 -1582512.9 -68624.253 312.02218 312.02218 47411.248 47411.248 27549.131 27914.157 Loop time of 1463.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.576 hours/ns, 0.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 926.74 | 926.74 | 926.74 | 0.0 | 63.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17615 | 0.17615 | 0.17615 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 536.71 | 536.71 | 536.71 | 0.0 | 36.67 Other | | 0.04259 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4883e+06 ave 6.4883e+06 max 6.4883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488296 Ave neighs/atom = 811.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.094471662807, Press = 29.0481319323287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -1575073.2 -68301.637 -1582512.9 -68624.253 312.02218 312.02218 47411.248 47411.248 27549.131 27914.157 164000 -1575103.2 -68302.938 -1582507.9 -68624.039 310.55728 310.55728 47424.35 47424.35 5807.8109 5884.7644 Loop time of 1471.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 408.828 hours/ns, 0.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 931.62 | 931.62 | 931.62 | 0.0 | 63.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17883 | 0.17883 | 0.17883 | 0.0 | 0.01 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 539.94 | 539.94 | 539.94 | 0.0 | 36.69 Other | | 0.04345 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49052e+06 ave 6.49052e+06 max 6.49052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490523 Ave neighs/atom = 811.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = 309.101498256532, Press = 24.4397336070412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -1575103.2 -68302.938 -1582507.9 -68624.039 310.55728 310.55728 47424.35 47424.35 5807.8109 5884.7644 165000 -1574954 -68296.471 -1582344.8 -68616.966 309.9711 309.9711 47427.155 47427.155 21258.894 21540.574 Loop time of 1487.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 413.253 hours/ns, 0.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 940.48 | 940.48 | 940.48 | 0.0 | 63.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18134 | 0.18134 | 0.18134 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 547.01 | 547.01 | 547.01 | 0.0 | 36.77 Other | | 0.04378 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48915e+06 ave 6.48915e+06 max 6.48915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489151 Ave neighs/atom = 811.144 Neighbor list builds = 0 Dangerous builds = 0