# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.097743973135948*${_u_distance} variable latticeconst_converted equal 4.097743973135948*1 lattice fcc ${latticeconst_converted} lattice fcc 4.09774397313595 Lattice spacing in x,y,z = 4.09774 4.09774 4.09774 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.9774 40.9774 40.9774) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00104904 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 kim_interactions Ag #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ag__MO_137719994600_004 pair_coeff * * Ag #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 68807.2911565472 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68807.2911565472/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68807.2911565472/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 68807.2911565472/(1*1*${_u_distance}) variable V0_metal equal 68807.2911565472/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 68807.2911565472*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 68807.2911565472 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11119.087 -11119.087 -11291.296 -11291.296 333.15 333.15 68807.291 68807.291 2673.2148 2673.2148 1000 -10931.003 -10931.003 -11111.653 -11111.653 349.48024 349.48024 69659.425 69659.425 66.29992 66.29992 Loop time of 32.6566 on 1 procs for 1000 steps with 4000 atoms Performance: 2.646 ns/day, 9.071 hours/ns, 30.622 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.948 | 31.948 | 31.948 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20277 | 0.20277 | 0.20277 | 0.0 | 0.62 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.47937 | 0.47937 | 0.47937 | 0.0 | 1.47 Other | | 0.02665 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10931.003 -10931.003 -11111.653 -11111.653 349.48024 349.48024 69659.425 69659.425 66.29992 66.29992 2000 -10948.911 -10948.911 -11116.399 -11116.399 324.01864 324.01864 69679.978 69679.978 -655.18929 -655.18929 Loop time of 30.0151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.879 ns/day, 8.338 hours/ns, 33.317 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.334 | 29.334 | 29.334 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 0.43 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.46376 | 0.46376 | 0.46376 | 0.0 | 1.55 Other | | 0.08844 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704838 ave 704838 max 704838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704838 Ave neighs/atom = 176.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10948.911 -10948.911 -11116.399 -11116.399 324.01864 324.01864 69679.978 69679.978 -655.18929 -655.18929 3000 -10939.672 -10939.672 -11116.455 -11116.455 341.99945 341.99945 69644.324 69644.324 -10.916157 -10.916157 Loop time of 30.2219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.859 ns/day, 8.395 hours/ns, 33.089 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.502 | 29.502 | 29.502 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16686 | 0.16686 | 0.16686 | 0.0 | 0.55 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.52513 | 0.52513 | 0.52513 | 0.0 | 1.74 Other | | 0.0278 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704746 ave 704746 max 704746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704746 Ave neighs/atom = 176.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10939.672 -10939.672 -11116.455 -11116.455 341.99945 341.99945 69644.324 69644.324 -10.916157 -10.916157 4000 -10942.958 -10942.958 -11115.729 -11115.729 334.23731 334.23731 69562.002 69562.002 1099.7523 1099.7523 Loop time of 27.8651 on 1 procs for 1000 steps with 4000 atoms Performance: 3.101 ns/day, 7.740 hours/ns, 35.887 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.34 | 27.34 | 27.34 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084491 | 0.084491 | 0.084491 | 0.0 | 0.30 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.37432 | 0.37432 | 0.37432 | 0.0 | 1.34 Other | | 0.0659 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704836 ave 704836 max 704836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704836 Ave neighs/atom = 176.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10942.958 -10942.958 -11115.729 -11115.729 334.23731 334.23731 69562.002 69562.002 1099.7523 1099.7523 5000 -10944.102 -10944.102 -11116.149 -11116.149 332.83717 332.83717 69667.566 69667.566 -470.23329 -470.23329 Loop time of 32.8485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.630 ns/day, 9.125 hours/ns, 30.443 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.267 | 32.267 | 32.267 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12309 | 0.12309 | 0.12309 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.39292 | 0.39292 | 0.39292 | 0.0 | 1.20 Other | | 0.0651 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705078 ave 705078 max 705078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705078 Ave neighs/atom = 176.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.705802770298, Press = 771.746314199551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10944.102 -10944.102 -11116.149 -11116.149 332.83717 332.83717 69667.566 69667.566 -470.23329 -470.23329 6000 -10941.967 -10941.967 -11115.363 -11115.363 335.44664 335.44664 69711.491 69711.491 -979.39353 -979.39353 Loop time of 26.4254 on 1 procs for 1000 steps with 4000 atoms Performance: 3.270 ns/day, 7.340 hours/ns, 37.842 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.959 | 25.959 | 25.959 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1194 | 0.1194 | 0.1194 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29199 | 0.29199 | 0.29199 | 0.0 | 1.10 Other | | 0.05457 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704734 ave 704734 max 704734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704734 Ave neighs/atom = 176.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.578768476125, Press = 20.205952188996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10941.967 -10941.967 -11115.363 -11115.363 335.44664 335.44664 69711.491 69711.491 -979.39353 -979.39353 7000 -10943.917 -10943.917 -11118.792 -11118.792 338.30762 338.30762 69595.094 69595.094 500.4802 500.4802 Loop time of 33.2986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.595 ns/day, 9.250 hours/ns, 30.031 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.641 | 32.641 | 32.641 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15272 | 0.15272 | 0.15272 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.47709 | 0.47709 | 0.47709 | 0.0 | 1.43 Other | | 0.0273 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704478 ave 704478 max 704478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704478 Ave neighs/atom = 176.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.06814224354, Press = 11.3421171886963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10943.917 -10943.917 -11118.792 -11118.792 338.30762 338.30762 69595.094 69595.094 500.4802 500.4802 8000 -10942.086 -10942.086 -11117.456 -11117.456 339.26626 339.26626 69623.682 69623.682 157.87196 157.87196 Loop time of 24.3403 on 1 procs for 1000 steps with 4000 atoms Performance: 3.550 ns/day, 6.761 hours/ns, 41.084 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.866 | 23.866 | 23.866 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11328 | 0.11328 | 0.11328 | 0.0 | 0.47 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3032 | 0.3032 | 0.3032 | 0.0 | 1.25 Other | | 0.05799 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704920 ave 704920 max 704920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704920 Ave neighs/atom = 176.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.123233104072, Press = 17.8697819350921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10942.086 -10942.086 -11117.456 -11117.456 339.26626 339.26626 69623.682 69623.682 157.87196 157.87196 9000 -10942.475 -10942.475 -11117.076 -11117.076 337.77665 337.77665 69676.701 69676.701 -585.81989 -585.81989 Loop time of 25.0512 on 1 procs for 1000 steps with 4000 atoms Performance: 3.449 ns/day, 6.959 hours/ns, 39.918 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.53 | 24.53 | 24.53 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090043 | 0.090043 | 0.090043 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35944 | 0.35944 | 0.35944 | 0.0 | 1.43 Other | | 0.07131 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704976 ave 704976 max 704976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704976 Ave neighs/atom = 176.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.037224904306, Press = 11.5610460433637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10942.475 -10942.475 -11117.076 -11117.076 337.77665 337.77665 69676.701 69676.701 -585.81989 -585.81989 10000 -10941 -10941 -11115.666 -11115.666 337.90349 337.90349 69707.962 69707.962 -930.22435 -930.22435 Loop time of 31.8207 on 1 procs for 1000 steps with 4000 atoms Performance: 2.715 ns/day, 8.839 hours/ns, 31.426 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.118 | 31.118 | 31.118 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15862 | 0.15862 | 0.15862 | 0.0 | 0.50 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.46688 | 0.46688 | 0.46688 | 0.0 | 1.47 Other | | 0.07733 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704610 ave 704610 max 704610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704610 Ave neighs/atom = 176.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.921169457807, Press = 3.46195468414473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10941 -10941 -11115.666 -11115.666 337.90349 337.90349 69707.962 69707.962 -930.22435 -930.22435 11000 -10943.981 -10943.981 -11116.724 -11116.724 334.18344 334.18344 69535.122 69535.122 1419.8833 1419.8833 Loop time of 26.0429 on 1 procs for 1000 steps with 4000 atoms Performance: 3.318 ns/day, 7.234 hours/ns, 38.398 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.455 | 25.455 | 25.455 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12955 | 0.12955 | 0.12955 | 0.0 | 0.50 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.41795 | 0.41795 | 0.41795 | 0.0 | 1.60 Other | | 0.04052 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704562 ave 704562 max 704562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704562 Ave neighs/atom = 176.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.09744425549, Press = 0.86652189691069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10943.981 -10943.981 -11116.724 -11116.724 334.18344 334.18344 69535.122 69535.122 1419.8833 1419.8833 12000 -10940.162 -10940.162 -11113.621 -11113.621 335.56867 335.56867 69603.05 69603.05 623.56489 623.56489 Loop time of 23.0581 on 1 procs for 1000 steps with 4000 atoms Performance: 3.747 ns/day, 6.405 hours/ns, 43.369 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.602 | 22.602 | 22.602 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097699 | 0.097699 | 0.097699 | 0.0 | 0.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31914 | 0.31914 | 0.31914 | 0.0 | 1.38 Other | | 0.03966 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705290 ave 705290 max 705290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705290 Ave neighs/atom = 176.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.222386878034, Press = 10.9625387190854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10940.162 -10940.162 -11113.621 -11113.621 335.56867 335.56867 69603.05 69603.05 623.56489 623.56489 13000 -10942.833 -10942.833 -11116.187 -11116.187 335.36561 335.36561 69719.104 69719.104 -1151.4524 -1151.4524 Loop time of 32.4634 on 1 procs for 1000 steps with 4000 atoms Performance: 2.661 ns/day, 9.018 hours/ns, 30.804 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.837 | 31.837 | 31.837 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14292 | 0.14292 | 0.14292 | 0.0 | 0.44 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.44346 | 0.44346 | 0.44346 | 0.0 | 1.37 Other | | 0.03994 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705002 ave 705002 max 705002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705002 Ave neighs/atom = 176.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.529904294032, Press = 4.85081975725868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10942.833 -10942.833 -11116.187 -11116.187 335.36561 335.36561 69719.104 69719.104 -1151.4524 -1151.4524 14000 -10948.37 -10948.37 -11117.715 -11117.715 327.61054 327.61054 69609.961 69609.961 254.04942 254.04942 Loop time of 21.8131 on 1 procs for 1000 steps with 4000 atoms Performance: 3.961 ns/day, 6.059 hours/ns, 45.844 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.358 | 21.358 | 21.358 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085384 | 0.085384 | 0.085384 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34278 | 0.34278 | 0.34278 | 0.0 | 1.57 Other | | 0.02685 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704438 ave 704438 max 704438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704438 Ave neighs/atom = 176.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.450351676962, Press = 2.47242034035556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10948.37 -10948.37 -11117.715 -11117.715 327.61054 327.61054 69609.961 69609.961 254.04942 254.04942 15000 -10940.202 -10940.202 -11112.019 -11112.019 332.39224 332.39224 69580.891 69580.891 1019.2504 1019.2504 Loop time of 21.3906 on 1 procs for 1000 steps with 4000 atoms Performance: 4.039 ns/day, 5.942 hours/ns, 46.750 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.952 | 20.952 | 20.952 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 0.59 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27216 | 0.27216 | 0.27216 | 0.0 | 1.27 Other | | 0.03986 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705040 ave 705040 max 705040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705040 Ave neighs/atom = 176.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.338865654549, Press = 6.24724508502577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10940.202 -10940.202 -11112.019 -11112.019 332.39224 332.39224 69580.891 69580.891 1019.2504 1019.2504 16000 -10945.07 -10945.07 -11115.658 -11115.658 330.01405 330.01405 69679.589 69679.589 -616.62643 -616.62643 Loop time of 19.4208 on 1 procs for 1000 steps with 4000 atoms Performance: 4.449 ns/day, 5.395 hours/ns, 51.491 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.043 | 19.043 | 19.043 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0989 | 0.0989 | 0.0989 | 0.0 | 0.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25099 | 0.25099 | 0.25099 | 0.0 | 1.29 Other | | 0.02757 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704972 ave 704972 max 704972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704972 Ave neighs/atom = 176.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.3708087461, Press = 5.8944060938675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10945.07 -10945.07 -11115.658 -11115.658 330.01405 330.01405 69679.589 69679.589 -616.62643 -616.62643 17000 -10946.122 -10946.122 -11115.905 -11115.905 328.45688 328.45688 69684.495 69684.495 -698.47391 -698.47391 Loop time of 25.1137 on 1 procs for 1000 steps with 4000 atoms Performance: 3.440 ns/day, 6.976 hours/ns, 39.819 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.627 | 24.627 | 24.627 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082726 | 0.082726 | 0.082726 | 0.0 | 0.33 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.34612 | 0.34612 | 0.34612 | 0.0 | 1.38 Other | | 0.05745 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704762 ave 704762 max 704762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704762 Ave neighs/atom = 176.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.417959868368, Press = 0.601410205127444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10946.122 -10946.122 -11115.905 -11115.905 328.45688 328.45688 69684.495 69684.495 -698.47391 -698.47391 18000 -10938.174 -10938.174 -11112.93 -11112.93 338.07822 338.07822 69584.821 69584.821 945.61936 945.61936 Loop time of 19.5171 on 1 procs for 1000 steps with 4000 atoms Performance: 4.427 ns/day, 5.421 hours/ns, 51.237 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.13 | 19.13 | 19.13 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092538 | 0.092538 | 0.092538 | 0.0 | 0.47 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25501 | 0.25501 | 0.25501 | 0.0 | 1.31 Other | | 0.03991 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704724 ave 704724 max 704724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704724 Ave neighs/atom = 176.181 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.423918316994, Press = 2.83920454510563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10938.174 -10938.174 -11112.93 -11112.93 338.07822 338.07822 69584.821 69584.821 945.61936 945.61936 19000 -10946.057 -10946.057 -11116.389 -11116.389 329.5178 329.5178 69629.102 69629.102 69.734528 69.734528 Loop time of 20.5534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.204 ns/day, 5.709 hours/ns, 48.654 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.122 | 20.122 | 20.122 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10899 | 0.10899 | 0.10899 | 0.0 | 0.53 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.28246 | 0.28246 | 0.28246 | 0.0 | 1.37 Other | | 0.03978 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705040 ave 705040 max 705040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705040 Ave neighs/atom = 176.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.464588915713, Press = 4.60010095471845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10946.057 -10946.057 -11116.389 -11116.389 329.5178 329.5178 69629.102 69629.102 69.734528 69.734528 20000 -10943.211 -10943.211 -11114.864 -11114.864 332.07621 332.07621 69694.183 69694.183 -748.11449 -748.11449 Loop time of 23.7205 on 1 procs for 1000 steps with 4000 atoms Performance: 3.642 ns/day, 6.589 hours/ns, 42.158 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.133 | 23.133 | 23.133 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17787 | 0.17787 | 0.17787 | 0.0 | 0.75 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.32515 | 0.32515 | 0.32515 | 0.0 | 1.37 Other | | 0.08491 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704788 ave 704788 max 704788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704788 Ave neighs/atom = 176.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.437214225199, Press = 1.7771200217799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10943.211 -10943.211 -11114.864 -11114.864 332.07621 332.07621 69694.183 69694.183 -748.11449 -748.11449 21000 -10941.856 -10941.856 -11115.025 -11115.025 335.00711 335.00711 69605.942 69605.942 513.21781 513.21781 Loop time of 19.3748 on 1 procs for 1000 steps with 4000 atoms Performance: 4.459 ns/day, 5.382 hours/ns, 51.613 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.008 | 19.008 | 19.008 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072165 | 0.072165 | 0.072165 | 0.0 | 0.37 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.267 | 0.267 | 0.267 | 0.0 | 1.38 Other | | 0.02764 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704546 ave 704546 max 704546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704546 Ave neighs/atom = 176.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444985753029, Press = 1.09322329771061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10941.856 -10941.856 -11115.025 -11115.025 335.00711 335.00711 69605.942 69605.942 513.21781 513.21781 22000 -10949.034 -10949.034 -11118.719 -11118.719 328.26749 328.26749 69567.963 69567.963 816.1183 816.1183 Loop time of 19.2897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.358 hours/ns, 51.841 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.879 | 18.879 | 18.879 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10403 | 0.10403 | 0.10403 | 0.0 | 0.54 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27997 | 0.27997 | 0.27997 | 0.0 | 1.45 Other | | 0.02648 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704918 ave 704918 max 704918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704918 Ave neighs/atom = 176.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.378643738934, Press = 4.45140247015816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10949.034 -10949.034 -11118.719 -11118.719 328.26749 328.26749 69567.963 69567.963 816.1183 816.1183 23000 -10941.733 -10941.733 -11115.766 -11115.766 336.67804 336.67804 69757.901 69757.901 -1653.1341 -1653.1341 Loop time of 22.2101 on 1 procs for 1000 steps with 4000 atoms Performance: 3.890 ns/day, 6.169 hours/ns, 45.024 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.732 | 21.732 | 21.732 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12321 | 0.12321 | 0.12321 | 0.0 | 0.55 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.31509 | 0.31509 | 0.31509 | 0.0 | 1.42 Other | | 0.04001 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705096 ave 705096 max 705096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705096 Ave neighs/atom = 176.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.314378043778, Press = 3.76488993062949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10941.733 -10941.733 -11115.766 -11115.766 336.67804 336.67804 69757.901 69757.901 -1653.1341 -1653.1341 24000 -10943.303 -10943.303 -11117.709 -11117.709 337.40039 337.40039 69655.631 69655.631 -295.4092 -295.4092 Loop time of 25.2753 on 1 procs for 1000 steps with 4000 atoms Performance: 3.418 ns/day, 7.021 hours/ns, 39.564 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.794 | 24.794 | 24.794 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098483 | 0.098483 | 0.098483 | 0.0 | 0.39 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.35644 | 0.35644 | 0.35644 | 0.0 | 1.41 Other | | 0.02658 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704434 ave 704434 max 704434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704434 Ave neighs/atom = 176.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.329282698369, Press = 0.692983225190774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10943.303 -10943.303 -11117.709 -11117.709 337.40039 337.40039 69655.631 69655.631 -295.4092 -295.4092 25000 -10945.931 -10945.931 -11118.808 -11118.808 334.44133 334.44133 69603.156 69603.156 355.44333 355.44333 Loop time of 19.5932 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.443 hours/ns, 51.038 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.243 | 19.243 | 19.243 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070993 | 0.070993 | 0.070993 | 0.0 | 0.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2423 | 0.2423 | 0.2423 | 0.0 | 1.24 Other | | 0.03679 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704732 ave 704732 max 704732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704732 Ave neighs/atom = 176.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.295628261707, Press = 2.22978472873975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10945.931 -10945.931 -11118.808 -11118.808 334.44133 334.44133 69603.156 69603.156 355.44333 355.44333 26000 -10940.629 -10940.629 -11115.294 -11115.294 337.9014 337.9014 69662.702 69662.702 -264.85924 -264.85924 Loop time of 20.2124 on 1 procs for 1000 steps with 4000 atoms Performance: 4.275 ns/day, 5.615 hours/ns, 49.475 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.786 | 19.786 | 19.786 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.53 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.29208 | 0.29208 | 0.29208 | 0.0 | 1.45 Other | | 0.02665 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704890 ave 704890 max 704890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704890 Ave neighs/atom = 176.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.298180609737, Press = 2.22656600493185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10940.629 -10940.629 -11115.294 -11115.294 337.9014 337.9014 69662.702 69662.702 -264.85924 -264.85924 27000 -10945.926 -10945.926 -11117.193 -11117.193 331.32883 331.32883 69655.854 69655.854 -333.5167 -333.5167 Loop time of 18.8545 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.237 hours/ns, 53.038 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.486 | 18.486 | 18.486 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10097 | 0.10097 | 0.10097 | 0.0 | 0.54 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24079 | 0.24079 | 0.24079 | 0.0 | 1.28 Other | | 0.02661 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704660 ave 704660 max 704660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704660 Ave neighs/atom = 176.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.300236337027, Press = 1.64824925906889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10945.926 -10945.926 -11117.193 -11117.193 331.32883 331.32883 69655.854 69655.854 -333.5167 -333.5167 28000 -10935.132 -10935.132 -11111.03 -11111.03 340.28683 340.28683 69624.232 69624.232 499.65614 499.65614 Loop time of 20.0834 on 1 procs for 1000 steps with 4000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.792 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.693 | 19.693 | 19.693 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096828 | 0.096828 | 0.096828 | 0.0 | 0.48 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26648 | 0.26648 | 0.26648 | 0.0 | 1.33 Other | | 0.02656 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704646 ave 704646 max 704646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704646 Ave neighs/atom = 176.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.331749165362, Press = 1.6567718642666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10935.132 -10935.132 -11111.03 -11111.03 340.28683 340.28683 69624.232 69624.232 499.65614 499.65614 29000 -10945.356 -10945.356 -11119.233 -11119.233 336.37776 336.37776 69624.12 69624.12 39.617564 39.617564 Loop time of 21.1482 on 1 procs for 1000 steps with 4000 atoms Performance: 4.085 ns/day, 5.875 hours/ns, 47.285 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.694 | 20.694 | 20.694 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14459 | 0.14459 | 0.14459 | 0.0 | 0.68 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.26983 | 0.26983 | 0.26983 | 0.0 | 1.28 Other | | 0.03946 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705014 ave 705014 max 705014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705014 Ave neighs/atom = 176.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415804115723, Press = 2.95850898668499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10945.356 -10945.356 -11119.233 -11119.233 336.37776 336.37776 69624.12 69624.12 39.617564 39.617564 30000 -10938.843 -10938.843 -11114.001 -11114.001 338.85401 338.85401 69761.505 69761.505 -1563.2614 -1563.2614 Loop time of 20.4061 on 1 procs for 1000 steps with 4000 atoms Performance: 4.234 ns/day, 5.668 hours/ns, 49.005 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.974 | 19.974 | 19.974 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090337 | 0.090337 | 0.090337 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31532 | 0.31532 | 0.31532 | 0.0 | 1.55 Other | | 0.0269 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704862 ave 704862 max 704862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704862 Ave neighs/atom = 176.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.453973145756, Press = 1.64124717667054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10938.843 -10938.843 -11114.001 -11114.001 338.85401 338.85401 69761.505 69761.505 -1563.2614 -1563.2614 31000 -10944.024 -10944.024 -11116.769 -11116.769 334.18825 334.18825 69620.717 69620.717 193.70761 193.70761 Loop time of 20.6875 on 1 procs for 1000 steps with 4000 atoms Performance: 4.176 ns/day, 5.747 hours/ns, 48.338 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.27 | 20.27 | 20.27 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081127 | 0.081127 | 0.081127 | 0.0 | 0.39 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30153 | 0.30153 | 0.30153 | 0.0 | 1.46 Other | | 0.03472 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704484 ave 704484 max 704484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704484 Ave neighs/atom = 176.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.456478177904, Press = -0.114990540511925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10944.024 -10944.024 -11116.769 -11116.769 334.18825 334.18825 69620.717 69620.717 193.70761 193.70761 32000 -10933.906 -10933.906 -11113.49 -11113.49 347.41876 347.41876 69603.557 69603.557 768.24498 768.24498 Loop time of 22.6759 on 1 procs for 1000 steps with 4000 atoms Performance: 3.810 ns/day, 6.299 hours/ns, 44.100 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.168 | 22.168 | 22.168 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11241 | 0.11241 | 0.11241 | 0.0 | 0.50 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36761 | 0.36761 | 0.36761 | 0.0 | 1.62 Other | | 0.02785 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704998 ave 704998 max 704998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704998 Ave neighs/atom = 176.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.521744880275, Press = 2.1111784117597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10933.906 -10933.906 -11113.49 -11113.49 347.41876 347.41876 69603.557 69603.557 768.24498 768.24498 33000 -10945.301 -10945.301 -11117.383 -11117.383 332.90374 332.90374 69656.122 69656.122 -317.74967 -317.74967 Loop time of 18.6219 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.173 hours/ns, 53.700 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.22 | 18.22 | 18.22 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086212 | 0.086212 | 0.086212 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2878 | 0.2878 | 0.2878 | 0.0 | 1.55 Other | | 0.02756 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705006 ave 705006 max 705006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705006 Ave neighs/atom = 176.251 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.577670959136, Press = 1.86349124626576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10945.301 -10945.301 -11117.383 -11117.383 332.90374 332.90374 69656.122 69656.122 -317.74967 -317.74967 34000 -10941.365 -10941.365 -11112.168 -11112.168 330.43007 330.43007 69668.044 69668.044 -238.67432 -238.67432 Loop time of 17.6702 on 1 procs for 1000 steps with 4000 atoms Performance: 4.890 ns/day, 4.908 hours/ns, 56.593 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.329 | 17.329 | 17.329 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070453 | 0.070453 | 0.070453 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24422 | 0.24422 | 0.24422 | 0.0 | 1.38 Other | | 0.0265 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704838 ave 704838 max 704838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704838 Ave neighs/atom = 176.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.564791256536, Press = 1.35463300183732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10941.365 -10941.365 -11112.168 -11112.168 330.43007 330.43007 69668.044 69668.044 -238.67432 -238.67432 35000 -10946.692 -10946.692 -11114.878 -11114.878 325.36688 325.36688 69617.371 69617.371 301.21981 301.21981 Loop time of 16.2368 on 1 procs for 1000 steps with 4000 atoms Performance: 5.321 ns/day, 4.510 hours/ns, 61.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.909 | 15.909 | 15.909 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070739 | 0.070739 | 0.070739 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22981 | 0.22981 | 0.22981 | 0.0 | 1.42 Other | | 0.02679 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704696 ave 704696 max 704696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704696 Ave neighs/atom = 176.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.610106093599, Press = 0.748453992342483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10946.692 -10946.692 -11114.878 -11114.878 325.36688 325.36688 69617.371 69617.371 301.21981 301.21981 36000 -10941.971 -10941.971 -11116.694 -11116.694 338.01208 338.01208 69532.348 69532.348 1504.1851 1504.1851 Loop time of 16.3646 on 1 procs for 1000 steps with 4000 atoms Performance: 5.280 ns/day, 4.546 hours/ns, 61.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.037 | 16.037 | 16.037 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070181 | 0.070181 | 0.070181 | 0.0 | 0.43 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.23066 | 0.23066 | 0.23066 | 0.0 | 1.41 Other | | 0.02683 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704878 ave 704878 max 704878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704878 Ave neighs/atom = 176.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.558665681023, Press = 2.08100924966955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10941.971 -10941.971 -11116.694 -11116.694 338.01208 338.01208 69532.348 69532.348 1504.1851 1504.1851 37000 -10944.519 -10944.519 -11116.938 -11116.938 333.55538 333.55538 69717.285 69717.285 -1177.9542 -1177.9542 Loop time of 16.1268 on 1 procs for 1000 steps with 4000 atoms Performance: 5.358 ns/day, 4.480 hours/ns, 62.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.802 | 15.802 | 15.802 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070624 | 0.070624 | 0.070624 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2276 | 0.2276 | 0.2276 | 0.0 | 1.41 Other | | 0.02651 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705276 ave 705276 max 705276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705276 Ave neighs/atom = 176.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.531484276633, Press = 2.26969257945998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10944.519 -10944.519 -11116.938 -11116.938 333.55538 333.55538 69717.285 69717.285 -1177.9542 -1177.9542 38000 -10936.122 -10936.122 -11113.585 -11113.585 343.31413 343.31413 69699.877 69699.877 -700.67683 -700.67683 Loop time of 16.1648 on 1 procs for 1000 steps with 4000 atoms Performance: 5.345 ns/day, 4.490 hours/ns, 61.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.836 | 15.836 | 15.836 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06983 | 0.06983 | 0.06983 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.232 | 0.232 | 0.232 | 0.0 | 1.44 Other | | 0.02674 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704568 ave 704568 max 704568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704568 Ave neighs/atom = 176.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.575924198851, Press = 0.332459659616855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10936.122 -10936.122 -11113.585 -11113.585 343.31413 343.31413 69699.877 69699.877 -700.67683 -700.67683 39000 -10944.087 -10944.087 -11117.622 -11117.622 335.71548 335.71548 69588.463 69588.463 620.31066 620.31066 Loop time of 16.2246 on 1 procs for 1000 steps with 4000 atoms Performance: 5.325 ns/day, 4.507 hours/ns, 61.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.899 | 15.899 | 15.899 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070002 | 0.070002 | 0.070002 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22894 | 0.22894 | 0.22894 | 0.0 | 1.41 Other | | 0.02677 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704568 ave 704568 max 704568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704568 Ave neighs/atom = 176.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.616499976656, Press = 0.90958992296635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10944.087 -10944.087 -11117.622 -11117.622 335.71548 335.71548 69588.463 69588.463 620.31066 620.31066 40000 -10940.862 -10940.862 -11113.946 -11113.946 334.84279 334.84279 69629.636 69629.636 244.85993 244.85993 Loop time of 16.9964 on 1 procs for 1000 steps with 4000 atoms Performance: 5.083 ns/day, 4.721 hours/ns, 58.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.661 | 16.661 | 16.661 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071894 | 0.071894 | 0.071894 | 0.0 | 0.42 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.23531 | 0.23531 | 0.23531 | 0.0 | 1.38 Other | | 0.02767 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704900 ave 704900 max 704900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704900 Ave neighs/atom = 176.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.6221641692, Press = 1.65645655350629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10940.862 -10940.862 -11113.946 -11113.946 334.84279 334.84279 69629.636 69629.636 244.85993 244.85993 41000 -10952.917 -10952.917 -11117.825 -11117.825 319.0261 319.0261 69652.702 69652.702 -425.78768 -425.78768 Loop time of 16.4401 on 1 procs for 1000 steps with 4000 atoms Performance: 5.255 ns/day, 4.567 hours/ns, 60.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.112 | 16.112 | 16.112 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070745 | 0.070745 | 0.070745 | 0.0 | 0.43 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23047 | 0.23047 | 0.23047 | 0.0 | 1.40 Other | | 0.0271 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704924 ave 704924 max 704924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704924 Ave neighs/atom = 176.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.578399385455, Press = 1.20352877226221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10952.917 -10952.917 -11117.825 -11117.825 319.0261 319.0261 69652.702 69652.702 -425.78768 -425.78768 42000 -10943.901 -10943.901 -11115.466 -11115.466 331.90487 331.90487 69701.677 69701.677 -871.01298 -871.01298 Loop time of 16.2268 on 1 procs for 1000 steps with 4000 atoms Performance: 5.325 ns/day, 4.507 hours/ns, 61.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.901 | 15.901 | 15.901 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070232 | 0.070232 | 0.070232 | 0.0 | 0.43 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.22914 | 0.22914 | 0.22914 | 0.0 | 1.41 Other | | 0.02657 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704816 ave 704816 max 704816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704816 Ave neighs/atom = 176.204 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.505026553119, Press = -0.101674017873228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10943.901 -10943.901 -11115.466 -11115.466 331.90487 331.90487 69701.677 69701.677 -871.01298 -871.01298 43000 -10943.779 -10943.779 -11115.145 -11115.145 331.51901 331.51901 69521.283 69521.283 1678.3004 1678.3004 Loop time of 16.1702 on 1 procs for 1000 steps with 4000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.844 | 15.844 | 15.844 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069973 | 0.069973 | 0.069973 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.229 | 0.229 | 0.229 | 0.0 | 1.42 Other | | 0.02672 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704542 ave 704542 max 704542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704542 Ave neighs/atom = 176.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.48292528504, Press = 0.592462828128693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10943.779 -10943.779 -11115.145 -11115.145 331.51901 331.51901 69521.283 69521.283 1678.3004 1678.3004 44000 -10944.582 -10944.582 -11117.389 -11117.389 334.30582 334.30582 69631.408 69631.408 34.790398 34.790398 Loop time of 16.5261 on 1 procs for 1000 steps with 4000 atoms Performance: 5.228 ns/day, 4.591 hours/ns, 60.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.196 | 16.196 | 16.196 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070934 | 0.070934 | 0.070934 | 0.0 | 0.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23133 | 0.23133 | 0.23133 | 0.0 | 1.40 Other | | 0.02736 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705280 ave 705280 max 705280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705280 Ave neighs/atom = 176.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.440363080664, Press = 1.76361207621058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10944.582 -10944.582 -11117.389 -11117.389 334.30582 334.30582 69631.408 69631.408 34.790398 34.790398 45000 -10943.736 -10943.736 -11114.507 -11114.507 330.3676 330.3676 69677.529 69677.529 -491.73589 -491.73589 Loop time of 16.215 on 1 procs for 1000 steps with 4000 atoms Performance: 5.328 ns/day, 4.504 hours/ns, 61.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.89 | 15.89 | 15.89 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069819 | 0.069819 | 0.069819 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22851 | 0.22851 | 0.22851 | 0.0 | 1.41 Other | | 0.02668 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704798 ave 704798 max 704798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704798 Ave neighs/atom = 176.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.405273050509, Press = 0.764040330236903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10943.736 -10943.736 -11114.507 -11114.507 330.3676 330.3676 69677.529 69677.529 -491.73589 -491.73589 46000 -10946.264 -10946.264 -11116.342 -11116.342 329.02681 329.02681 69602.346 69602.346 439.42037 439.42037 Loop time of 16.317 on 1 procs for 1000 steps with 4000 atoms Performance: 5.295 ns/day, 4.532 hours/ns, 61.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.991 | 15.991 | 15.991 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069843 | 0.069843 | 0.069843 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22943 | 0.22943 | 0.22943 | 0.0 | 1.41 Other | | 0.02687 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704672 ave 704672 max 704672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704672 Ave neighs/atom = 176.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337572665071, Press = 0.789431296191437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10946.264 -10946.264 -11116.342 -11116.342 329.02681 329.02681 69602.346 69602.346 439.42037 439.42037 47000 -10943.546 -10943.546 -11115.434 -11115.434 332.52904 332.52904 69607.95 69607.95 472.25187 472.25187 Loop time of 16.1963 on 1 procs for 1000 steps with 4000 atoms Performance: 5.335 ns/day, 4.499 hours/ns, 61.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.872 | 15.872 | 15.872 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069728 | 0.069728 | 0.069728 | 0.0 | 0.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22778 | 0.22778 | 0.22778 | 0.0 | 1.41 Other | | 0.0268 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704990 ave 704990 max 704990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704990 Ave neighs/atom = 176.248 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.338646281995, Press = 1.4529620449501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10943.546 -10943.546 -11115.434 -11115.434 332.52904 332.52904 69607.95 69607.95 472.25187 472.25187 48000 -10937.807 -10937.807 -11112.796 -11112.796 338.52774 338.52774 69775.199 69775.199 -1730.3346 -1730.3346 Loop time of 16.1935 on 1 procs for 1000 steps with 4000 atoms Performance: 5.335 ns/day, 4.498 hours/ns, 61.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.869 | 15.869 | 15.869 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069564 | 0.069564 | 0.069564 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22828 | 0.22828 | 0.22828 | 0.0 | 1.41 Other | | 0.02657 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704816 ave 704816 max 704816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704816 Ave neighs/atom = 176.204 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.344805556845, Press = 1.43746270816389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10937.807 -10937.807 -11112.796 -11112.796 338.52774 338.52774 69775.199 69775.199 -1730.3346 -1730.3346 49000 -10940.596 -10940.596 -11116.227 -11116.227 339.7706 339.7706 69656.184 69656.184 -189.72859 -189.72859 Loop time of 16.4918 on 1 procs for 1000 steps with 4000 atoms Performance: 5.239 ns/day, 4.581 hours/ns, 60.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.163 | 16.163 | 16.163 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070719 | 0.070719 | 0.070719 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23154 | 0.23154 | 0.23154 | 0.0 | 1.40 Other | | 0.02682 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704316 ave 704316 max 704316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704316 Ave neighs/atom = 176.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.415173528755, Press = -0.167763495404104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10940.596 -10940.596 -11116.227 -11116.227 339.7706 339.7706 69656.184 69656.184 -189.72859 -189.72859 50000 -10944.176 -10944.176 -11116.949 -11116.949 334.24129 334.24129 69573.324 69573.324 866.1837 866.1837 Loop time of 16.3823 on 1 procs for 1000 steps with 4000 atoms Performance: 5.274 ns/day, 4.551 hours/ns, 61.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.054 | 16.054 | 16.054 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070585 | 0.070585 | 0.070585 | 0.0 | 0.43 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23059 | 0.23059 | 0.23059 | 0.0 | 1.41 Other | | 0.02688 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704796 ave 704796 max 704796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704796 Ave neighs/atom = 176.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.358256550693, Press = 1.11157829390238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10944.176 -10944.176 -11116.949 -11116.949 334.24129 334.24129 69573.324 69573.324 866.1837 866.1837 51000 -10943.802 -10943.802 -11118.169 -11118.169 337.3253 337.3253 69656.756 69656.756 -342.14398 -342.14398 Loop time of 16.0742 on 1 procs for 1000 steps with 4000 atoms Performance: 5.375 ns/day, 4.465 hours/ns, 62.211 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.75 | 15.75 | 15.75 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069595 | 0.069595 | 0.069595 | 0.0 | 0.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22782 | 0.22782 | 0.22782 | 0.0 | 1.42 Other | | 0.02645 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705158 ave 705158 max 705158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705158 Ave neighs/atom = 176.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337773133304, Press = 1.09175822679469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10943.802 -10943.802 -11118.169 -11118.169 337.3253 337.3253 69656.756 69656.756 -342.14398 -342.14398 52000 -10943.306 -10943.306 -11110.714 -11110.714 323.86216 323.86216 69656.455 69656.455 -31.084707 -31.084707 Loop time of 16.5004 on 1 procs for 1000 steps with 4000 atoms Performance: 5.236 ns/day, 4.583 hours/ns, 60.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.172 | 16.172 | 16.172 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070528 | 0.070528 | 0.070528 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23095 | 0.23095 | 0.23095 | 0.0 | 1.40 Other | | 0.02701 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704718 ave 704718 max 704718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704718 Ave neighs/atom = 176.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.330601580866, Press = 0.740397278563704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10943.306 -10943.306 -11110.714 -11110.714 323.86216 323.86216 69656.455 69656.455 -31.084707 -31.084707 53000 -10951.053 -10951.053 -11118.622 -11118.622 324.17389 324.17389 69599.046 69599.046 350.34717 350.34717 Loop time of 16.3053 on 1 procs for 1000 steps with 4000 atoms Performance: 5.299 ns/day, 4.529 hours/ns, 61.330 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.976 | 15.976 | 15.976 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070207 | 0.070207 | 0.070207 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23207 | 0.23207 | 0.23207 | 0.0 | 1.42 Other | | 0.02683 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704946 ave 704946 max 704946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704946 Ave neighs/atom = 176.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.286684220596, Press = 0.478580196975112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10951.053 -10951.053 -11118.622 -11118.622 324.17389 324.17389 69599.046 69599.046 350.34717 350.34717 54000 -10941.902 -10941.902 -11117.903 -11117.903 340.48614 340.48614 69542.978 69542.978 1290.8294 1290.8294 Loop time of 16.1084 on 1 procs for 1000 steps with 4000 atoms Performance: 5.364 ns/day, 4.475 hours/ns, 62.079 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.785 | 15.785 | 15.785 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069383 | 0.069383 | 0.069383 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22825 | 0.22825 | 0.22825 | 0.0 | 1.42 Other | | 0.02622 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704896 ave 704896 max 704896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704896 Ave neighs/atom = 176.224 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.253889491405, Press = 1.41013647041188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10941.902 -10941.902 -11117.903 -11117.903 340.48614 340.48614 69542.978 69542.978 1290.8294 1290.8294 55000 -10945.646 -10945.646 -11115.45 -11115.45 328.4968 328.4968 69696.606 69696.606 -865.32449 -865.32449 Loop time of 16.2062 on 1 procs for 1000 steps with 4000 atoms Performance: 5.331 ns/day, 4.502 hours/ns, 61.705 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.882 | 15.882 | 15.882 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069653 | 0.069653 | 0.069653 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22739 | 0.22739 | 0.22739 | 0.0 | 1.40 Other | | 0.02669 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705204 ave 705204 max 705204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705204 Ave neighs/atom = 176.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.240221225388, Press = 1.54900424354465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10945.646 -10945.646 -11115.45 -11115.45 328.4968 328.4968 69696.606 69696.606 -865.32449 -865.32449 56000 -10940.642 -10940.642 -11114.522 -11114.522 336.38173 336.38173 69703.388 69703.388 -804.20955 -804.20955 Loop time of 16.309 on 1 procs for 1000 steps with 4000 atoms Performance: 5.298 ns/day, 4.530 hours/ns, 61.316 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.983 | 15.983 | 15.983 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069863 | 0.069863 | 0.069863 | 0.0 | 0.43 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.22937 | 0.22937 | 0.22937 | 0.0 | 1.41 Other | | 0.02691 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704658 ave 704658 max 704658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704658 Ave neighs/atom = 176.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.248408908397, Press = 0.439792872286688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10940.642 -10940.642 -11114.522 -11114.522 336.38173 336.38173 69703.388 69703.388 -804.20955 -804.20955 57000 -10946.244 -10946.244 -11120.433 -11120.433 336.9807 336.9807 69611.138 69611.138 155.27743 155.27743 Loop time of 16.3803 on 1 procs for 1000 steps with 4000 atoms Performance: 5.275 ns/day, 4.550 hours/ns, 61.049 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.051 | 16.051 | 16.051 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071 | 0.071 | 0.071 | 0.0 | 0.43 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23167 | 0.23167 | 0.23167 | 0.0 | 1.41 Other | | 0.02705 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704564 ave 704564 max 704564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704564 Ave neighs/atom = 176.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.235534441549, Press = 0.739695253201919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10946.244 -10946.244 -11120.433 -11120.433 336.9807 336.9807 69611.138 69611.138 155.27743 155.27743 58000 -10940.033 -10940.033 -11115.15 -11115.15 338.77588 338.77588 69618.675 69618.675 358.50394 358.50394 Loop time of 15.8604 on 1 procs for 1000 steps with 4000 atoms Performance: 5.448 ns/day, 4.406 hours/ns, 63.050 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.541 | 15.541 | 15.541 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069203 | 0.069203 | 0.069203 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22442 | 0.22442 | 0.22442 | 0.0 | 1.41 Other | | 0.02572 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704910 ave 704910 max 704910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704910 Ave neighs/atom = 176.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.246259163966, Press = 0.854212858861873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10940.033 -10940.033 -11115.15 -11115.15 338.77588 338.77588 69618.675 69618.675 358.50394 358.50394 59000 -10939.559 -10939.559 -11115.088 -11115.088 339.57238 339.57238 69716.281 69716.281 -988.2383 -988.2383 Loop time of 16.3718 on 1 procs for 1000 steps with 4000 atoms Performance: 5.277 ns/day, 4.548 hours/ns, 61.081 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.042 | 16.042 | 16.042 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070015 | 0.070015 | 0.070015 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23264 | 0.23264 | 0.23264 | 0.0 | 1.42 Other | | 0.02682 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704760 ave 704760 max 704760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704760 Ave neighs/atom = 176.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234082458796, Press = 1.05072544211527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10939.559 -10939.559 -11115.088 -11115.088 339.57238 339.57238 69716.281 69716.281 -988.2383 -988.2383 60000 -10944.266 -10944.266 -11116.12 -11116.12 332.46423 332.46423 69679.489 69679.489 -609.62242 -609.62242 Loop time of 16.1526 on 1 procs for 1000 steps with 4000 atoms Performance: 5.349 ns/day, 4.487 hours/ns, 61.909 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.828 | 15.828 | 15.828 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069666 | 0.069666 | 0.069666 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22813 | 0.22813 | 0.22813 | 0.0 | 1.41 Other | | 0.02661 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704386 ave 704386 max 704386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704386 Ave neighs/atom = 176.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.263049269744, Press = -0.383657012213711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10944.266 -10944.266 -11116.12 -11116.12 332.46423 332.46423 69679.489 69679.489 -609.62242 -609.62242 61000 -10943.691 -10943.691 -11117.599 -11117.599 336.43694 336.43694 69539 69539 1324.8919 1324.8919 Loop time of 16.1313 on 1 procs for 1000 steps with 4000 atoms Performance: 5.356 ns/day, 4.481 hours/ns, 61.991 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.81 | 15.81 | 15.81 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069519 | 0.069519 | 0.069519 | 0.0 | 0.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22603 | 0.22603 | 0.22603 | 0.0 | 1.40 Other | | 0.02619 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704762 ave 704762 max 704762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704762 Ave neighs/atom = 176.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.269096758022, Press = 0.664038093981975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10943.691 -10943.691 -11117.599 -11117.599 336.43694 336.43694 69539 69539 1324.8919 1324.8919 62000 -10941.974 -10941.974 -11113.72 -11113.72 332.254 332.254 69652.419 69652.419 -95.879319 -95.879319 Loop time of 15.9428 on 1 procs for 1000 steps with 4000 atoms Performance: 5.419 ns/day, 4.429 hours/ns, 62.724 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.622 | 15.622 | 15.622 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068907 | 0.068907 | 0.068907 | 0.0 | 0.43 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.22615 | 0.22615 | 0.22615 | 0.0 | 1.42 Other | | 0.02618 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705196 ave 705196 max 705196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705196 Ave neighs/atom = 176.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.242536442642, Press = 1.04467272379212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10941.974 -10941.974 -11113.72 -11113.72 332.254 332.254 69652.419 69652.419 -95.879319 -95.879319 63000 -10942.816 -10942.816 -11115.565 -11115.565 334.19295 334.19295 69658.23 69658.23 -258.94562 -258.94562 Loop time of 16.1241 on 1 procs for 1000 steps with 4000 atoms Performance: 5.358 ns/day, 4.479 hours/ns, 62.019 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.797 | 15.797 | 15.797 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073701 | 0.073701 | 0.073701 | 0.0 | 0.46 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22721 | 0.22721 | 0.22721 | 0.0 | 1.41 Other | | 0.02658 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704772 ave 704772 max 704772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704772 Ave neighs/atom = 176.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.278365237582, Press = 0.385975764847452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10942.816 -10942.816 -11115.565 -11115.565 334.19295 334.19295 69658.23 69658.23 -258.94562 -258.94562 64000 -10944.007 -10944.007 -11117.277 -11117.277 335.20267 335.20267 69585.636 69585.636 668.2769 668.2769 Loop time of 15.9585 on 1 procs for 1000 steps with 4000 atoms Performance: 5.414 ns/day, 4.433 hours/ns, 62.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.637 | 15.637 | 15.637 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068983 | 0.068983 | 0.068983 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22613 | 0.22613 | 0.22613 | 0.0 | 1.42 Other | | 0.02644 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704662 ave 704662 max 704662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704662 Ave neighs/atom = 176.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.281242542969, Press = 0.687196703781178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10944.007 -10944.007 -11117.277 -11117.277 335.20267 335.20267 69585.636 69585.636 668.2769 668.2769 65000 -10947.303 -10947.303 -11116.651 -11116.651 327.61577 327.61577 69626.515 69626.515 91.808464 91.808464 Loop time of 16.0464 on 1 procs for 1000 steps with 4000 atoms Performance: 5.384 ns/day, 4.457 hours/ns, 62.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.723 | 15.723 | 15.723 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069392 | 0.069392 | 0.069392 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22697 | 0.22697 | 0.22697 | 0.0 | 1.41 Other | | 0.02651 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705036 ave 705036 max 705036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705036 Ave neighs/atom = 176.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.285404012809, Press = 1.72295002814231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10947.303 -10947.303 -11116.651 -11116.651 327.61577 327.61577 69626.515 69626.515 91.808464 91.808464 66000 -10938.884 -10938.884 -11114.858 -11114.858 340.43312 340.43312 69760.85 69760.85 -1630.7 -1630.7 Loop time of 16.0236 on 1 procs for 1000 steps with 4000 atoms Performance: 5.392 ns/day, 4.451 hours/ns, 62.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.697 | 15.697 | 15.697 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07384 | 0.07384 | 0.07384 | 0.0 | 0.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22684 | 0.22684 | 0.22684 | 0.0 | 1.42 Other | | 0.02622 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705018 ave 705018 max 705018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705018 Ave neighs/atom = 176.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.285940794634, Press = 0.519522612333404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10938.884 -10938.884 -11114.858 -11114.858 340.43312 340.43312 69760.85 69760.85 -1630.7 -1630.7 67000 -10945.756 -10945.756 -11116.918 -11116.918 331.12363 331.12363 69616.698 69616.698 210.70551 210.70551 Loop time of 16.1908 on 1 procs for 1000 steps with 4000 atoms Performance: 5.336 ns/day, 4.497 hours/ns, 61.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.867 | 15.867 | 15.867 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069504 | 0.069504 | 0.069504 | 0.0 | 0.43 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22795 | 0.22795 | 0.22795 | 0.0 | 1.41 Other | | 0.02672 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704392 ave 704392 max 704392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704392 Ave neighs/atom = 176.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.280446613898, Press = 0.244093609494299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10945.756 -10945.756 -11116.918 -11116.918 331.12363 331.12363 69616.698 69616.698 210.70551 210.70551 68000 -10939.952 -10939.952 -11113.591 -11113.591 335.91598 335.91598 69619.126 69619.126 400.74372 400.74372 Loop time of 16.0547 on 1 procs for 1000 steps with 4000 atoms Performance: 5.382 ns/day, 4.460 hours/ns, 62.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.732 | 15.732 | 15.732 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069257 | 0.069257 | 0.069257 | 0.0 | 0.43 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2275 | 0.2275 | 0.2275 | 0.0 | 1.42 Other | | 0.02628 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704844 ave 704844 max 704844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704844 Ave neighs/atom = 176.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.271571157552, Press = 0.832463000612855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10939.952 -10939.952 -11113.591 -11113.591 335.91598 335.91598 69619.126 69619.126 400.74372 400.74372 69000 -10944.866 -10944.866 -11116.655 -11116.655 332.33615 332.33615 69673.057 69673.057 -562.02726 -562.02726 Loop time of 15.7058 on 1 procs for 1000 steps with 4000 atoms Performance: 5.501 ns/day, 4.363 hours/ns, 63.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.388 | 15.388 | 15.388 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068109 | 0.068109 | 0.068109 | 0.0 | 0.43 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.2234 | 0.2234 | 0.2234 | 0.0 | 1.42 Other | | 0.02601 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705064 ave 705064 max 705064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705064 Ave neighs/atom = 176.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.257095947002, Press = 0.664324606994339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10944.866 -10944.866 -11116.655 -11116.655 332.33615 332.33615 69673.057 69673.057 -562.02726 -562.02726 70000 -10939.554 -10939.554 -11113.14 -11113.14 335.81416 335.81416 69653.983 69653.983 -68.429537 -68.429537 Loop time of 16.0227 on 1 procs for 1000 steps with 4000 atoms Performance: 5.392 ns/day, 4.451 hours/ns, 62.412 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.701 | 15.701 | 15.701 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069329 | 0.069329 | 0.069329 | 0.0 | 0.43 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.22645 | 0.22645 | 0.22645 | 0.0 | 1.41 Other | | 0.02624 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704702 ave 704702 max 704702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704702 Ave neighs/atom = 176.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 69640.4319908721 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0