# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.032082748413087*${_u_distance} variable latticeconst_converted equal 4.032082748413087*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03208274841309 Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000383139 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65552.3565796382 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3565796382/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3565796382/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3565796382/(1*1*${_u_distance}) variable V0_metal equal 65552.3565796382/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65552.3565796382*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65552.3565796382 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.129 -13278.129 -13440 -13440 313.15 313.15 65552.357 65552.357 2637.5543 2637.5543 1000 -13108.95 -13108.95 -13280.401 -13280.401 331.68425 331.68425 66585.621 66585.621 -187.9501 -187.9501 Loop time of 32.2805 on 1 procs for 1000 steps with 4000 atoms Performance: 2.677 ns/day, 8.967 hours/ns, 30.978 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.04 | 31.04 | 31.04 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16816 | 0.16816 | 0.16816 | 0.0 | 0.52 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.96514 | 0.96514 | 0.96514 | 0.0 | 2.99 Other | | 0.1069 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13108.95 -13108.95 -13280.401 -13280.401 331.68425 331.68425 66585.621 66585.621 -187.9501 -187.9501 2000 -13118.654 -13118.654 -13279.929 -13279.929 311.99679 311.99679 66598.856 66598.856 -665.2747 -665.2747 Loop time of 35.8637 on 1 procs for 1000 steps with 4000 atoms Performance: 2.409 ns/day, 9.962 hours/ns, 27.883 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.02 | 35.02 | 35.02 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22502 | 0.22502 | 0.22502 | 0.0 | 0.63 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.54052 | 0.54052 | 0.54052 | 0.0 | 1.51 Other | | 0.07823 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425356 ave 425356 max 425356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425356 Ave neighs/atom = 106.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13118.654 -13118.654 -13279.929 -13279.929 311.99679 311.99679 66598.856 66598.856 -665.2747 -665.2747 3000 -13117.079 -13117.079 -13279.698 -13279.698 314.59696 314.59696 66544.529 66544.529 -177.21676 -177.21676 Loop time of 34.834 on 1 procs for 1000 steps with 4000 atoms Performance: 2.480 ns/day, 9.676 hours/ns, 28.708 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.947 | 33.947 | 33.947 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.30 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.62088 | 0.62088 | 0.62088 | 0.0 | 1.78 Other | | 0.1598 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424946 ave 424946 max 424946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424946 Ave neighs/atom = 106.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13117.079 -13117.079 -13279.698 -13279.698 314.59696 314.59696 66544.529 66544.529 -177.21676 -177.21676 4000 -13114.109 -13114.109 -13275.99 -13275.99 313.16996 313.16996 66557.175 66557.175 -6.666007 -6.666007 Loop time of 34.9344 on 1 procs for 1000 steps with 4000 atoms Performance: 2.473 ns/day, 9.704 hours/ns, 28.625 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.121 | 34.121 | 34.121 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18886 | 0.18886 | 0.18886 | 0.0 | 0.54 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.48209 | 0.48209 | 0.48209 | 0.0 | 1.38 Other | | 0.1424 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426468 ave 426468 max 426468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426468 Ave neighs/atom = 106.617 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13114.109 -13114.109 -13275.99 -13275.99 313.16996 313.16996 66557.175 66557.175 -6.666007 -6.666007 5000 -13119.418 -13119.418 -13280.804 -13280.804 312.211 312.211 66545.943 66545.943 -187.50869 -187.50869 Loop time of 34.9779 on 1 procs for 1000 steps with 4000 atoms Performance: 2.470 ns/day, 9.716 hours/ns, 28.589 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.332 | 34.332 | 34.332 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068621 | 0.068621 | 0.068621 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52963 | 0.52963 | 0.52963 | 0.0 | 1.51 Other | | 0.04768 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425738 ave 425738 max 425738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425738 Ave neighs/atom = 106.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.298638231092, Press = -75.8158530726859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13119.418 -13119.418 -13280.804 -13280.804 312.211 312.211 66545.943 66545.943 -187.50869 -187.50869 6000 -13113.882 -13113.882 -13275.229 -13275.229 312.13637 312.13637 66610.103 66610.103 -533.82626 -533.82626 Loop time of 34.6939 on 1 procs for 1000 steps with 4000 atoms Performance: 2.490 ns/day, 9.637 hours/ns, 28.823 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.598 | 33.598 | 33.598 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2483 | 0.2483 | 0.2483 | 0.0 | 0.72 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.78537 | 0.78537 | 0.78537 | 0.0 | 2.26 Other | | 0.06265 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426344 ave 426344 max 426344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426344 Ave neighs/atom = 106.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.945903565342, Press = -0.734272842687543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13113.882 -13113.882 -13275.229 -13275.229 312.13637 312.13637 66610.103 66610.103 -533.82626 -533.82626 7000 -13119.788 -13119.788 -13278.536 -13278.536 307.10945 307.10945 66478.261 66478.261 636.03482 636.03482 Loop time of 34.5204 on 1 procs for 1000 steps with 4000 atoms Performance: 2.503 ns/day, 9.589 hours/ns, 28.968 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.016 | 34.016 | 34.016 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068729 | 0.068729 | 0.068729 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33617 | 0.33617 | 0.33617 | 0.0 | 0.97 Other | | 0.09954 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425354 ave 425354 max 425354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425354 Ave neighs/atom = 106.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.078982988331, Press = 10.4005899029777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13119.788 -13119.788 -13278.536 -13278.536 307.10945 307.10945 66478.261 66478.261 636.03482 636.03482 8000 -13115.172 -13115.172 -13276.943 -13276.943 312.9559 312.9559 66453.7 66453.7 1161.7749 1161.7749 Loop time of 33.2244 on 1 procs for 1000 steps with 4000 atoms Performance: 2.600 ns/day, 9.229 hours/ns, 30.098 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.371 | 32.371 | 32.371 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12891 | 0.12891 | 0.12891 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.59623 | 0.59623 | 0.59623 | 0.0 | 1.79 Other | | 0.1282 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427726 ave 427726 max 427726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427726 Ave neighs/atom = 106.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.979605606397, Press = -8.38643023098105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13115.172 -13115.172 -13276.943 -13276.943 312.9559 312.9559 66453.7 66453.7 1161.7749 1161.7749 9000 -13119.588 -13119.588 -13278.229 -13278.229 306.901 306.901 66598.116 66598.116 -577.73508 -577.73508 Loop time of 33.8386 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.400 hours/ns, 29.552 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.934 | 32.934 | 32.934 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25875 | 0.25875 | 0.25875 | 0.0 | 0.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5564 | 0.5564 | 0.5564 | 0.0 | 1.64 Other | | 0.08964 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428002 ave 428002 max 428002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428002 Ave neighs/atom = 107.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.853961693281, Press = -8.74587449639117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13119.588 -13119.588 -13278.229 -13278.229 306.901 306.901 66598.116 66598.116 -577.73508 -577.73508 10000 -13114.689 -13114.689 -13277.867 -13277.867 315.68004 315.68004 66615.206 66615.206 -668.27915 -668.27915 Loop time of 33.6335 on 1 procs for 1000 steps with 4000 atoms Performance: 2.569 ns/day, 9.343 hours/ns, 29.732 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.798 | 32.798 | 32.798 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12873 | 0.12873 | 0.12873 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.6567 | 0.6567 | 0.6567 | 0.0 | 1.95 Other | | 0.04963 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425178 ave 425178 max 425178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425178 Ave neighs/atom = 106.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.7795324524, Press = 0.8101142007141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13114.689 -13114.689 -13277.867 -13277.867 315.68004 315.68004 66615.206 66615.206 -668.27915 -668.27915 11000 -13119.388 -13119.388 -13280.381 -13280.381 311.45181 311.45181 66518.406 66518.406 229.49021 229.49021 Loop time of 34.1989 on 1 procs for 1000 steps with 4000 atoms Performance: 2.526 ns/day, 9.500 hours/ns, 29.241 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.471 | 33.471 | 33.471 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12915 | 0.12915 | 0.12915 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49871 | 0.49871 | 0.49871 | 0.0 | 1.46 Other | | 0.1 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424668 ave 424668 max 424668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424668 Ave neighs/atom = 106.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.791705158117, Press = 2.23368536166421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13119.388 -13119.388 -13280.381 -13280.381 311.45181 311.45181 66518.406 66518.406 229.49021 229.49021 12000 -13112.58 -13112.58 -13274.527 -13274.527 313.29898 313.29898 66514.787 66514.787 755.13386 755.13386 Loop time of 33.4711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.581 ns/day, 9.298 hours/ns, 29.877 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.516 | 32.516 | 32.516 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21814 | 0.21814 | 0.21814 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.71799 | 0.71799 | 0.71799 | 0.0 | 2.15 Other | | 0.01928 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426734 ave 426734 max 426734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426734 Ave neighs/atom = 106.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.82039320291, Press = -1.9576462317339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13112.58 -13112.58 -13274.527 -13274.527 313.29898 313.29898 66514.787 66514.787 755.13386 755.13386 13000 -13123.897 -13123.897 -13281.979 -13281.979 305.82038 305.82038 66526.992 66526.992 96.520327 96.520327 Loop time of 32.8433 on 1 procs for 1000 steps with 4000 atoms Performance: 2.631 ns/day, 9.123 hours/ns, 30.448 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.956 | 31.956 | 31.956 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099216 | 0.099216 | 0.099216 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.68159 | 0.68159 | 0.68159 | 0.0 | 2.08 Other | | 0.1062 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426970 ave 426970 max 426970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426970 Ave neighs/atom = 106.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.67827692106, Press = -1.00168758274214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13123.897 -13123.897 -13281.979 -13281.979 305.82038 305.82038 66526.992 66526.992 96.520327 96.520327 14000 -13116.091 -13116.091 -13279.318 -13279.318 315.77269 315.77269 66579.904 66579.904 -405.49669 -405.49669 Loop time of 32.6457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.647 ns/day, 9.068 hours/ns, 30.632 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.75 | 31.75 | 31.75 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19908 | 0.19908 | 0.19908 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.60481 | 0.60481 | 0.60481 | 0.0 | 1.85 Other | | 0.09175 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426570 ave 426570 max 426570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426570 Ave neighs/atom = 106.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.761399176991, Press = -3.5411842174223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13116.091 -13116.091 -13279.318 -13279.318 315.77269 315.77269 66579.904 66579.904 -405.49669 -405.49669 15000 -13111.322 -13111.322 -13273.703 -13273.703 314.13702 314.13702 66682.051 66682.051 -1292.176 -1292.176 Loop time of 34.2195 on 1 procs for 1000 steps with 4000 atoms Performance: 2.525 ns/day, 9.505 hours/ns, 29.223 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.32 | 33.32 | 33.32 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098593 | 0.098593 | 0.098593 | 0.0 | 0.29 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.75122 | 0.75122 | 0.75122 | 0.0 | 2.20 Other | | 0.0497 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425626 ave 425626 max 425626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425626 Ave neighs/atom = 106.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.842929017823, Press = 1.46202687711827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13111.322 -13111.322 -13273.703 -13273.703 314.13702 314.13702 66682.051 66682.051 -1292.176 -1292.176 16000 -13119.547 -13119.547 -13280.976 -13280.976 312.29412 312.29412 66496.307 66496.307 522.00347 522.00347 Loop time of 33.6392 on 1 procs for 1000 steps with 4000 atoms Performance: 2.568 ns/day, 9.344 hours/ns, 29.727 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.782 | 32.782 | 32.782 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18857 | 0.18857 | 0.18857 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.58869 | 0.58869 | 0.58869 | 0.0 | 1.75 Other | | 0.07964 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424024 ave 424024 max 424024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424024 Ave neighs/atom = 106.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.976472694668, Press = 1.8710584428387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13119.547 -13119.547 -13280.976 -13280.976 312.29412 312.29412 66496.307 66496.307 522.00347 522.00347 17000 -13114.375 -13114.375 -13276.518 -13276.518 313.67691 313.67691 66482.571 66482.571 877.69406 877.69406 Loop time of 33.8782 on 1 procs for 1000 steps with 4000 atoms Performance: 2.550 ns/day, 9.411 hours/ns, 29.517 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.753 | 32.753 | 32.753 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20904 | 0.20904 | 0.20904 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.86611 | 0.86611 | 0.86611 | 0.0 | 2.56 Other | | 0.05002 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427264 ave 427264 max 427264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427264 Ave neighs/atom = 106.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.106632405153, Press = -1.60102748829884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13114.375 -13114.375 -13276.518 -13276.518 313.67691 313.67691 66482.571 66482.571 877.69406 877.69406 18000 -13116.833 -13116.833 -13277.742 -13277.742 311.2883 311.2883 66566.29 66566.29 -204.43797 -204.43797 Loop time of 33.0527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.614 ns/day, 9.181 hours/ns, 30.255 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.277 | 32.277 | 32.277 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.129 | 0.129 | 0.129 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56707 | 0.56707 | 0.56707 | 0.0 | 1.72 Other | | 0.07951 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427616 ave 427616 max 427616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427616 Ave neighs/atom = 106.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.161301577683, Press = -2.22220207283687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13116.833 -13116.833 -13277.742 -13277.742 311.2883 311.2883 66566.29 66566.29 -204.43797 -204.43797 19000 -13121.765 -13121.765 -13280.657 -13280.657 307.38759 307.38759 66582.859 66582.859 -520.02708 -520.02708 Loop time of 31.6505 on 1 procs for 1000 steps with 4000 atoms Performance: 2.730 ns/day, 8.792 hours/ns, 31.595 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.797 | 30.797 | 30.797 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17751 | 0.17751 | 0.17751 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55361 | 0.55361 | 0.55361 | 0.0 | 1.75 Other | | 0.1222 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425792 ave 425792 max 425792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425792 Ave neighs/atom = 106.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.144758172605, Press = -0.497207280765201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13121.765 -13121.765 -13280.657 -13280.657 307.38759 307.38759 66582.859 66582.859 -520.02708 -520.02708 20000 -13114.622 -13114.622 -13277.696 -13277.696 315.47765 315.47765 66579.906 66579.906 -154.67556 -154.67556 Loop time of 32.1581 on 1 procs for 1000 steps with 4000 atoms Performance: 2.687 ns/day, 8.933 hours/ns, 31.096 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.197 | 31.197 | 31.197 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18054 | 0.18054 | 0.18054 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.69089 | 0.69089 | 0.69089 | 0.0 | 2.15 Other | | 0.08978 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425234 ave 425234 max 425234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425234 Ave neighs/atom = 106.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.04404301288, Press = 0.428523075057444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13114.622 -13114.622 -13277.696 -13277.696 315.47765 315.47765 66579.906 66579.906 -154.67556 -154.67556 21000 -13123.48 -13123.48 -13281.509 -13281.509 305.71745 305.71745 66530.971 66530.971 -63.929776 -63.929776 Loop time of 30.8795 on 1 procs for 1000 steps with 4000 atoms Performance: 2.798 ns/day, 8.578 hours/ns, 32.384 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.974 | 29.974 | 29.974 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10899 | 0.10899 | 0.10899 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.77678 | 0.77678 | 0.77678 | 0.0 | 2.52 Other | | 0.01936 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425660 ave 425660 max 425660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425660 Ave neighs/atom = 106.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.9581911518, Press = -0.260197193118034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13123.48 -13123.48 -13281.509 -13281.509 305.71745 305.71745 66530.971 66530.971 -63.929776 -63.929776 22000 -13116.317 -13116.317 -13278.596 -13278.596 313.93955 313.93955 66612.73 66612.73 -777.66327 -777.66327 Loop time of 28.7598 on 1 procs for 1000 steps with 4000 atoms Performance: 3.004 ns/day, 7.989 hours/ns, 34.771 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.024 | 28.024 | 28.024 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.59781 | 0.59781 | 0.59781 | 0.0 | 2.08 Other | | 0.01971 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426510 ave 426510 max 426510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426510 Ave neighs/atom = 106.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906824777126, Press = -0.579302316060803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13116.317 -13116.317 -13278.596 -13278.596 313.93955 313.93955 66612.73 66612.73 -777.66327 -777.66327 23000 -13118.656 -13118.656 -13280.912 -13280.912 313.89576 313.89576 66555.929 66555.929 -296.48469 -296.48469 Loop time of 26.2762 on 1 procs for 1000 steps with 4000 atoms Performance: 3.288 ns/day, 7.299 hours/ns, 38.057 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.598 | 25.598 | 25.598 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078839 | 0.078839 | 0.078839 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5292 | 0.5292 | 0.5292 | 0.0 | 2.01 Other | | 0.06971 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425148 ave 425148 max 425148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425148 Ave neighs/atom = 106.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931623806576, Press = 1.86038511614606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13118.656 -13118.656 -13280.912 -13280.912 313.89576 313.89576 66555.929 66555.929 -296.48469 -296.48469 24000 -13114.844 -13114.844 -13277.633 -13277.633 314.92814 314.92814 66460.412 66460.412 1146.2232 1146.2232 Loop time of 24.519 on 1 procs for 1000 steps with 4000 atoms Performance: 3.524 ns/day, 6.811 hours/ns, 40.785 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.977 | 23.977 | 23.977 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11356 | 0.11356 | 0.11356 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40855 | 0.40855 | 0.40855 | 0.0 | 1.67 Other | | 0.01989 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426030 ave 426030 max 426030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426030 Ave neighs/atom = 106.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.833756053452, Press = 0.58850194499193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13114.844 -13114.844 -13277.633 -13277.633 314.92814 314.92814 66460.412 66460.412 1146.2232 1146.2232 25000 -13117.843 -13117.843 -13281.237 -13281.237 316.09769 316.09769 66511.971 66511.971 263.19253 263.19253 Loop time of 25.1448 on 1 procs for 1000 steps with 4000 atoms Performance: 3.436 ns/day, 6.985 hours/ns, 39.770 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.296 | 24.296 | 24.296 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096418 | 0.096418 | 0.096418 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.6723 | 0.6723 | 0.6723 | 0.0 | 2.67 Other | | 0.07982 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427898 ave 427898 max 427898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427898 Ave neighs/atom = 106.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.811927720621, Press = -1.07249032002052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13117.843 -13117.843 -13281.237 -13281.237 316.09769 316.09769 66511.971 66511.971 263.19253 263.19253 26000 -13116.292 -13116.292 -13276.769 -13276.769 310.45368 310.45368 66563.14 66563.14 -157.61924 -157.61924 Loop time of 23.5679 on 1 procs for 1000 steps with 4000 atoms Performance: 3.666 ns/day, 6.547 hours/ns, 42.431 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.924 | 22.924 | 22.924 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098302 | 0.098302 | 0.098302 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50595 | 0.50595 | 0.50595 | 0.0 | 2.15 Other | | 0.0396 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426874 ave 426874 max 426874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426874 Ave neighs/atom = 106.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865753916384, Press = -1.03255115938506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13116.292 -13116.292 -13276.769 -13276.769 310.45368 310.45368 66563.14 66563.14 -157.61924 -157.61924 27000 -13119.086 -13119.086 -13279.129 -13279.129 309.61224 309.61224 66547.449 66547.449 -148.04223 -148.04223 Loop time of 23.1166 on 1 procs for 1000 steps with 4000 atoms Performance: 3.738 ns/day, 6.421 hours/ns, 43.259 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.348 | 22.348 | 22.348 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.69 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55962 | 0.55962 | 0.55962 | 0.0 | 2.42 Other | | 0.04947 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426100 ave 426100 max 426100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426100 Ave neighs/atom = 106.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864919222082, Press = 0.00601809133068599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13119.086 -13119.086 -13279.129 -13279.129 309.61224 309.61224 66547.449 66547.449 -148.04223 -148.04223 28000 -13117.324 -13117.324 -13278.11 -13278.11 311.05197 311.05197 66511.454 66511.454 387.45764 387.45764 Loop time of 22.1167 on 1 procs for 1000 steps with 4000 atoms Performance: 3.907 ns/day, 6.144 hours/ns, 45.215 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.533 | 21.533 | 21.533 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098711 | 0.098711 | 0.098711 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44541 | 0.44541 | 0.44541 | 0.0 | 2.01 Other | | 0.0395 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426554 ave 426554 max 426554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426554 Ave neighs/atom = 106.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.841884795037, Press = 0.166743729029047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13117.324 -13117.324 -13278.11 -13278.11 311.05197 311.05197 66511.454 66511.454 387.45764 387.45764 29000 -13118.056 -13118.056 -13278.189 -13278.189 309.7875 309.7875 66492.788 66492.788 673.97497 673.97497 Loop time of 21.3979 on 1 procs for 1000 steps with 4000 atoms Performance: 4.038 ns/day, 5.944 hours/ns, 46.733 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.804 | 20.804 | 20.804 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11827 | 0.11827 | 0.11827 | 0.0 | 0.55 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.43607 | 0.43607 | 0.43607 | 0.0 | 2.04 Other | | 0.03941 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426902 ave 426902 max 426902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426902 Ave neighs/atom = 106.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.833093644177, Press = -1.6715463407936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13118.056 -13118.056 -13278.189 -13278.189 309.7875 309.7875 66492.788 66492.788 673.97497 673.97497 30000 -13112.422 -13112.422 -13275.052 -13275.052 314.62015 314.62015 66619.407 66619.407 -523.27066 -523.27066 Loop time of 21.4189 on 1 procs for 1000 steps with 4000 atoms Performance: 4.034 ns/day, 5.950 hours/ns, 46.688 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.096 | 21.096 | 21.096 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037981 | 0.037981 | 0.037981 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26531 | 0.26531 | 0.26531 | 0.0 | 1.24 Other | | 0.0196 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427318 ave 427318 max 427318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427318 Ave neighs/atom = 106.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.792588130212, Press = -1.16868751220232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13112.422 -13112.422 -13275.052 -13275.052 314.62015 314.62015 66619.407 66619.407 -523.27066 -523.27066 31000 -13118.833 -13118.833 -13279.876 -13279.876 311.54701 311.54701 66612.671 66612.671 -808.73092 -808.73092 Loop time of 23.0975 on 1 procs for 1000 steps with 4000 atoms Performance: 3.741 ns/day, 6.416 hours/ns, 43.295 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.554 | 22.554 | 22.554 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11885 | 0.11885 | 0.11885 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34508 | 0.34508 | 0.34508 | 0.0 | 1.49 Other | | 0.07969 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424962 ave 424962 max 424962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424962 Ave neighs/atom = 106.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851857665971, Press = 0.402819823577458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13118.833 -13118.833 -13279.876 -13279.876 311.54701 311.54701 66612.671 66612.671 -808.73092 -808.73092 32000 -13115.129 -13115.129 -13278.443 -13278.443 315.94077 315.94077 66447.491 66447.491 1236.5131 1236.5131 Loop time of 23.451 on 1 procs for 1000 steps with 4000 atoms Performance: 3.684 ns/day, 6.514 hours/ns, 42.642 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.918 | 22.918 | 22.918 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078577 | 0.078577 | 0.078577 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39454 | 0.39454 | 0.39454 | 0.0 | 1.68 Other | | 0.05951 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424932 ave 424932 max 424932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424932 Ave neighs/atom = 106.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.825099571464, Press = 1.98397924456206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13115.129 -13115.129 -13278.443 -13278.443 315.94077 315.94077 66447.491 66447.491 1236.5131 1236.5131 33000 -13116.698 -13116.698 -13278.516 -13278.516 313.04868 313.04868 66446.856 66446.856 1201.9148 1201.9148 Loop time of 23.1673 on 1 procs for 1000 steps with 4000 atoms Performance: 3.729 ns/day, 6.435 hours/ns, 43.164 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.679 | 22.679 | 22.679 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10821 | 0.10821 | 0.10821 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32422 | 0.32422 | 0.32422 | 0.0 | 1.40 Other | | 0.05567 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428428 ave 428428 max 428428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428428 Ave neighs/atom = 107.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851139257305, Press = -1.21398716704671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13116.698 -13116.698 -13278.516 -13278.516 313.04868 313.04868 66446.856 66446.856 1201.9148 1201.9148 34000 -13112.987 -13112.987 -13276.51 -13276.51 316.34586 316.34586 66602.169 66602.169 -516.99912 -516.99912 Loop time of 21.9325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.939 ns/day, 6.092 hours/ns, 45.594 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.4 | 21.4 | 21.4 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10783 | 0.10783 | 0.10783 | 0.0 | 0.49 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40483 | 0.40483 | 0.40483 | 0.0 | 1.85 Other | | 0.01946 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428246 ave 428246 max 428246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428246 Ave neighs/atom = 107.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907749544257, Press = -1.69412662164416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13112.987 -13112.987 -13276.51 -13276.51 316.34586 316.34586 66602.169 66602.169 -516.99912 -516.99912 35000 -13117.069 -13117.069 -13277.636 -13277.636 310.62776 310.62776 66606.926 66606.926 -655.86167 -655.86167 Loop time of 23.178 on 1 procs for 1000 steps with 4000 atoms Performance: 3.728 ns/day, 6.438 hours/ns, 43.144 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.422 | 22.422 | 22.422 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078594 | 0.078594 | 0.078594 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55669 | 0.55669 | 0.55669 | 0.0 | 2.40 Other | | 0.1203 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425234 ave 425234 max 425234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425234 Ave neighs/atom = 106.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.855245739802, Press = 0.0337717146086526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13117.069 -13117.069 -13277.636 -13277.636 310.62776 310.62776 66606.926 66606.926 -655.86167 -655.86167 36000 -13119.182 -13119.182 -13280.715 -13280.715 312.49533 312.49533 66537.581 66537.581 10.344183 10.344183 Loop time of 22.1284 on 1 procs for 1000 steps with 4000 atoms Performance: 3.904 ns/day, 6.147 hours/ns, 45.191 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.513 | 21.513 | 21.513 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098328 | 0.098328 | 0.098328 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45785 | 0.45785 | 0.45785 | 0.0 | 2.07 Other | | 0.05955 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424854 ave 424854 max 424854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424854 Ave neighs/atom = 106.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837835562708, Press = 0.804311057695792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13119.182 -13119.182 -13280.715 -13280.715 312.49533 312.49533 66537.581 66537.581 10.344183 10.344183 37000 -13117.147 -13117.147 -13278.476 -13278.476 312.10288 312.10288 66485.458 66485.458 684.70136 684.70136 Loop time of 20.7655 on 1 procs for 1000 steps with 4000 atoms Performance: 4.161 ns/day, 5.768 hours/ns, 48.157 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.324 | 20.324 | 20.324 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057835 | 0.057835 | 0.057835 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34484 | 0.34484 | 0.34484 | 0.0 | 1.66 Other | | 0.03923 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426288 ave 426288 max 426288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426288 Ave neighs/atom = 106.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.76542088165, Press = -0.180029410195058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13117.147 -13117.147 -13278.476 -13278.476 312.10288 312.10288 66485.458 66485.458 684.70136 684.70136 38000 -13113.862 -13113.862 -13277.709 -13277.709 316.9734 316.9734 66547.316 66547.316 28.955449 28.955449 Loop time of 22.1755 on 1 procs for 1000 steps with 4000 atoms Performance: 3.896 ns/day, 6.160 hours/ns, 45.095 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.644 | 21.644 | 21.644 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098336 | 0.098336 | 0.098336 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41372 | 0.41372 | 0.41372 | 0.0 | 1.87 Other | | 0.01932 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427576 ave 427576 max 427576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427576 Ave neighs/atom = 106.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.763060325777, Press = -0.379250481174251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13113.862 -13113.862 -13277.709 -13277.709 316.9734 316.9734 66547.316 66547.316 28.955449 28.955449 39000 -13117.533 -13117.533 -13277.49 -13277.49 309.44917 309.44917 66534.687 66534.687 278.9249 278.9249 Loop time of 21.0342 on 1 procs for 1000 steps with 4000 atoms Performance: 4.108 ns/day, 5.843 hours/ns, 47.542 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.37 | 20.37 | 20.37 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098571 | 0.098571 | 0.098571 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52608 | 0.52608 | 0.52608 | 0.0 | 2.50 Other | | 0.03983 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426194 ave 426194 max 426194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426194 Ave neighs/atom = 106.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839793624208, Press = -0.136433248820814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13117.533 -13117.533 -13277.49 -13277.49 309.44917 309.44917 66534.687 66534.687 278.9249 278.9249 40000 -13111.689 -13111.689 -13277.913 -13277.913 321.57202 321.57202 66557.149 66557.149 -60.427655 -60.427655 Loop time of 21.1103 on 1 procs for 1000 steps with 4000 atoms Performance: 4.093 ns/day, 5.864 hours/ns, 47.370 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.522 | 20.522 | 20.522 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13556 | 0.13556 | 0.13556 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42296 | 0.42296 | 0.42296 | 0.0 | 2.00 Other | | 0.02949 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426482 ave 426482 max 426482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426482 Ave neighs/atom = 106.621 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878532016837, Press = -0.443323741054366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13111.689 -13111.689 -13277.913 -13277.913 321.57202 321.57202 66557.149 66557.149 -60.427655 -60.427655 41000 -13115.76 -13115.76 -13277.656 -13277.656 313.1997 313.1997 66632.984 66632.984 -944.43326 -944.43326 Loop time of 20.2937 on 1 procs for 1000 steps with 4000 atoms Performance: 4.257 ns/day, 5.637 hours/ns, 49.276 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.709 | 19.709 | 19.709 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13849 | 0.13849 | 0.13849 | 0.0 | 0.68 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40524 | 0.40524 | 0.40524 | 0.0 | 2.00 Other | | 0.04087 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426064 ave 426064 max 426064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426064 Ave neighs/atom = 106.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866939640319, Press = -0.579871893136507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13115.76 -13115.76 -13277.656 -13277.656 313.1997 313.1997 66632.984 66632.984 -944.43326 -944.43326 42000 -13117.289 -13117.289 -13278.683 -13278.683 312.22725 312.22725 66597.836 66597.836 -538.97323 -538.97323 Loop time of 19.5792 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.439 hours/ns, 51.075 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.991 | 18.991 | 18.991 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11137 | 0.11137 | 0.11137 | 0.0 | 0.57 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45639 | 0.45639 | 0.45639 | 0.0 | 2.33 Other | | 0.02002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424542 ave 424542 max 424542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424542 Ave neighs/atom = 106.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839525637037, Press = 0.764933264170438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13117.289 -13117.289 -13278.683 -13278.683 312.22725 312.22725 66597.836 66597.836 -538.97323 -538.97323 43000 -13113.214 -13113.214 -13277.737 -13277.737 318.28129 318.28129 66490.746 66490.746 863.8403 863.8403 Loop time of 19.6603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.461 hours/ns, 50.864 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.136 | 19.136 | 19.136 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098399 | 0.098399 | 0.098399 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38677 | 0.38677 | 0.38677 | 0.0 | 1.97 Other | | 0.03956 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424914 ave 424914 max 424914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424914 Ave neighs/atom = 106.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.809288805511, Press = 0.465113360423023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13113.214 -13113.214 -13277.737 -13277.737 318.28129 318.28129 66490.746 66490.746 863.8403 863.8403 44000 -13119.14 -13119.14 -13281.13 -13281.13 313.38057 313.38057 66491.572 66491.572 410.7544 410.7544 Loop time of 19.0221 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.570 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.7 | 18.7 | 18.7 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038023 | 0.038023 | 0.038023 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26435 | 0.26435 | 0.26435 | 0.0 | 1.39 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427398 ave 427398 max 427398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427398 Ave neighs/atom = 106.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.810260997576, Press = -0.536227755944312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13119.14 -13119.14 -13281.13 -13281.13 313.38057 313.38057 66491.572 66491.572 410.7544 410.7544 45000 -13116.368 -13116.368 -13277.382 -13277.382 311.49117 311.49117 66569.894 66569.894 -204.08637 -204.08637 Loop time of 19.1903 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.110 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.587 | 18.587 | 18.587 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037922 | 0.037922 | 0.037922 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48569 | 0.48569 | 0.48569 | 0.0 | 2.53 Other | | 0.0797 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426998 ave 426998 max 426998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426998 Ave neighs/atom = 106.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.827783514799, Press = -0.422431697308703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13116.368 -13116.368 -13277.382 -13277.382 311.49117 311.49117 66569.894 66569.894 -204.08637 -204.08637 46000 -13119.641 -13119.641 -13279.985 -13279.985 310.19669 310.19669 66535.967 66535.967 64.117231 64.117231 Loop time of 18.0233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.484 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.6 | 17.6 | 17.6 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038176 | 0.038176 | 0.038176 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32558 | 0.32558 | 0.32558 | 0.0 | 1.81 Other | | 0.05965 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425876 ave 425876 max 425876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425876 Ave neighs/atom = 106.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.838268487952, Press = 0.0725630857702753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13119.641 -13119.641 -13279.985 -13279.985 310.19669 310.19669 66535.967 66535.967 64.117231 64.117231 47000 -13118.438 -13118.438 -13280.607 -13280.607 313.72733 313.72733 66522.036 66522.036 171.69684 171.69684 Loop time of 18.7633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.212 hours/ns, 53.295 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.291 | 18.291 | 18.291 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078076 | 0.078076 | 0.078076 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3547 | 0.3547 | 0.3547 | 0.0 | 1.89 Other | | 0.0395 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426300 ave 426300 max 426300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426300 Ave neighs/atom = 106.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832672181391, Press = 0.148765967834659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13118.438 -13118.438 -13280.607 -13280.607 313.72733 313.72733 66522.036 66522.036 171.69684 171.69684 48000 -13116.981 -13116.981 -13277.96 -13277.96 311.42538 311.42538 66485.451 66485.451 736.03152 736.03152 Loop time of 17.3569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.978 ns/day, 4.821 hours/ns, 57.614 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.873 | 16.873 | 16.873 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078077 | 0.078077 | 0.078077 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38621 | 0.38621 | 0.38621 | 0.0 | 2.23 Other | | 0.0197 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426790 ave 426790 max 426790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426790 Ave neighs/atom = 106.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.80048631705, Press = -0.259478233643425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13116.981 -13116.981 -13277.96 -13277.96 311.42538 311.42538 66485.451 66485.451 736.03152 736.03152 49000 -13119.3 -13119.3 -13279.875 -13279.875 310.64355 310.64355 66485.675 66485.675 662.98896 662.98896 Loop time of 18.3831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.106 hours/ns, 54.398 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.869 | 17.869 | 17.869 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.86 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.3155 | 0.3155 | 0.3155 | 0.0 | 1.72 Other | | 0.03976 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427490 ave 427490 max 427490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427490 Ave neighs/atom = 106.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.82213089517, Press = -1.06938283445649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13119.3 -13119.3 -13279.875 -13279.875 310.64355 310.64355 66485.675 66485.675 662.98896 662.98896 50000 -13113.078 -13113.078 -13277.484 -13277.484 318.05432 318.05432 66631.633 66631.633 -865.88771 -865.88771 Loop time of 19.0425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.514 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.707 | 18.707 | 18.707 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058111 | 0.058111 | 0.058111 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25553 | 0.25553 | 0.25553 | 0.0 | 1.34 Other | | 0.02226 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427212 ave 427212 max 427212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427212 Ave neighs/atom = 106.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851753349857, Press = -0.776708109629354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13113.078 -13113.078 -13277.484 -13277.484 318.05432 318.05432 66631.633 66631.633 -865.88771 -865.88771 51000 -13115.316 -13115.316 -13277.068 -13277.068 312.92006 312.92006 66597.883 66597.883 -556.31421 -556.31421 Loop time of 17.8524 on 1 procs for 1000 steps with 4000 atoms Performance: 4.840 ns/day, 4.959 hours/ns, 56.015 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.459 | 17.459 | 17.459 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058237 | 0.058237 | 0.058237 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31532 | 0.31532 | 0.31532 | 0.0 | 1.77 Other | | 0.01981 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424320 ave 424320 max 424320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424320 Ave neighs/atom = 106.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.887199354167, Press = -0.0243899380991921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13115.316 -13115.316 -13277.068 -13277.068 312.92006 312.92006 66597.883 66597.883 -556.31421 -556.31421 52000 -13114.393 -13114.393 -13276.866 -13276.866 314.31605 314.31605 66558.17 66558.17 -134.06663 -134.06663 Loop time of 18.0599 on 1 procs for 1000 steps with 4000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.371 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.541 | 17.541 | 17.541 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34002 | 0.34002 | 0.34002 | 0.0 | 1.88 Other | | 0.05962 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425222 ave 425222 max 425222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425222 Ave neighs/atom = 106.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866485341495, Press = 0.180628775846297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13114.393 -13114.393 -13276.866 -13276.866 314.31605 314.31605 66558.17 66558.17 -134.06663 -134.06663 53000 -13115.175 -13115.175 -13277.076 -13277.076 313.20783 313.20783 66518.715 66518.715 501.54707 501.54707 Loop time of 19.6657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.393 ns/day, 5.463 hours/ns, 50.850 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.15 | 19.15 | 19.15 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098012 | 0.098012 | 0.098012 | 0.0 | 0.50 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.35766 | 0.35766 | 0.35766 | 0.0 | 1.82 Other | | 0.0596 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426194 ave 426194 max 426194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426194 Ave neighs/atom = 106.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908504964518, Press = -0.0226636273254386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13115.175 -13115.175 -13277.076 -13277.076 313.20783 313.20783 66518.715 66518.715 501.54707 501.54707 54000 -13113.461 -13113.461 -13277.292 -13277.292 316.94233 316.94233 66537.503 66537.503 289.20532 289.20532 Loop time of 18.957 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.266 hours/ns, 52.751 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.437 | 18.437 | 18.437 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077882 | 0.077882 | 0.077882 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40248 | 0.40248 | 0.40248 | 0.0 | 2.12 Other | | 0.03945 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426792 ave 426792 max 426792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426792 Ave neighs/atom = 106.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91453878593, Press = -0.430238552552541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13113.461 -13113.461 -13277.292 -13277.292 316.94233 316.94233 66537.503 66537.503 289.20532 289.20532 55000 -13120.33 -13120.33 -13278.385 -13278.385 305.76875 305.76875 66569.548 66569.548 -343.04489 -343.04489 Loop time of 19.4559 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.404 hours/ns, 51.398 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.925 | 18.925 | 18.925 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098198 | 0.098198 | 0.098198 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37313 | 0.37313 | 0.37313 | 0.0 | 1.92 Other | | 0.05965 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426336 ave 426336 max 426336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426336 Ave neighs/atom = 106.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.9358430127, Press = -0.457469430608032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13120.33 -13120.33 -13278.385 -13278.385 305.76875 305.76875 66569.548 66569.548 -343.04489 -343.04489 56000 -13116.28 -13116.28 -13280.731 -13280.731 318.14222 318.14222 66553.79 66553.79 -206.70812 -206.70812 Loop time of 19.6648 on 1 procs for 1000 steps with 4000 atoms Performance: 4.394 ns/day, 5.462 hours/ns, 50.852 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.213 | 19.213 | 19.213 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11644 | 0.11644 | 0.11644 | 0.0 | 0.59 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.28532 | 0.28532 | 0.28532 | 0.0 | 1.45 Other | | 0.0496 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426016 ave 426016 max 426016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426016 Ave neighs/atom = 106.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.930660321901, Press = 0.156940697315337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13116.28 -13116.28 -13280.731 -13280.731 318.14222 318.14222 66553.79 66553.79 -206.70812 -206.70812 57000 -13118.362 -13118.362 -13276.899 -13276.899 306.70119 306.70119 66483.226 66483.226 806.19586 806.19586 Loop time of 19.3088 on 1 procs for 1000 steps with 4000 atoms Performance: 4.475 ns/day, 5.364 hours/ns, 51.790 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.806 | 18.806 | 18.806 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31545 | 0.31545 | 0.31545 | 0.0 | 1.63 Other | | 0.05949 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426552 ave 426552 max 426552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426552 Ave neighs/atom = 106.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.887145195918, Press = -0.0747210762401154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13118.362 -13118.362 -13276.899 -13276.899 306.70119 306.70119 66483.226 66483.226 806.19586 806.19586 58000 -13115.113 -13115.113 -13276.16 -13276.16 311.55579 311.55579 66502.322 66502.322 581.82384 581.82384 Loop time of 19.1671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.173 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.554 | 18.554 | 18.554 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09794 | 0.09794 | 0.09794 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46607 | 0.46607 | 0.46607 | 0.0 | 2.43 Other | | 0.04955 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427348 ave 427348 max 427348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427348 Ave neighs/atom = 106.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870169010722, Press = -0.646625385534471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13115.113 -13115.113 -13276.16 -13276.16 311.55579 311.55579 66502.322 66502.322 581.82384 581.82384 59000 -13117.649 -13117.649 -13278.968 -13278.968 312.0819 312.0819 66616.262 66616.262 -839.72324 -839.72324 Loop time of 18.4243 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.276 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.911 | 17.911 | 17.911 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077816 | 0.077816 | 0.077816 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4154 | 0.4154 | 0.4154 | 0.0 | 2.25 Other | | 0.01964 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427076 ave 427076 max 427076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427076 Ave neighs/atom = 106.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.857476501421, Press = -0.838720303653101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13117.649 -13117.649 -13278.968 -13278.968 312.0819 312.0819 66616.262 66616.262 -839.72324 -839.72324 60000 -13117.875 -13117.875 -13279.605 -13279.605 312.87799 312.87799 66635.927 66635.927 -1190.12 -1190.12 Loop time of 19.4981 on 1 procs for 1000 steps with 4000 atoms Performance: 4.431 ns/day, 5.416 hours/ns, 51.287 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.963 | 18.963 | 18.963 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097981 | 0.097981 | 0.097981 | 0.0 | 0.50 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.40756 | 0.40756 | 0.40756 | 0.0 | 2.09 Other | | 0.02947 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424786 ave 424786 max 424786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424786 Ave neighs/atom = 106.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.871135913752, Press = -0.0896014894145807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13117.875 -13117.875 -13279.605 -13279.605 312.87799 312.87799 66635.927 66635.927 -1190.12 -1190.12 61000 -13116.253 -13116.253 -13277.735 -13277.735 312.39929 312.39929 66546.126 66546.126 168.27593 168.27593 Loop time of 17.3002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.994 ns/day, 4.806 hours/ns, 57.803 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.807 | 16.807 | 16.807 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05763 | 0.05763 | 0.05763 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39643 | 0.39643 | 0.39643 | 0.0 | 2.29 Other | | 0.0395 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424096 ave 424096 max 424096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424096 Ave neighs/atom = 106.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.868123894848, Press = 0.414937924006521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13116.253 -13116.253 -13277.735 -13277.735 312.39929 312.39929 66546.126 66546.126 168.27593 168.27593 62000 -13112.319 -13112.319 -13276.095 -13276.095 316.83752 316.83752 66464.647 66464.647 1210.359 1210.359 Loop time of 17.1826 on 1 procs for 1000 steps with 4000 atoms Performance: 5.028 ns/day, 4.773 hours/ns, 58.198 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.712 | 16.712 | 16.712 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083234 | 0.083234 | 0.083234 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34765 | 0.34765 | 0.34765 | 0.0 | 2.02 Other | | 0.03959 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426384 ave 426384 max 426384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426384 Ave neighs/atom = 106.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.872239302411, Press = -0.118141975603594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13112.319 -13112.319 -13276.095 -13276.095 316.83752 316.83752 66464.647 66464.647 1210.359 1210.359 63000 -13119.645 -13119.645 -13280.134 -13280.134 310.47627 310.47627 66537.04 66537.04 -86.605665 -86.605665 Loop time of 17.0505 on 1 procs for 1000 steps with 4000 atoms Performance: 5.067 ns/day, 4.736 hours/ns, 58.649 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.636 | 16.636 | 16.636 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058191 | 0.058191 | 0.058191 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32658 | 0.32658 | 0.32658 | 0.0 | 1.92 Other | | 0.02961 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428060 ave 428060 max 428060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428060 Ave neighs/atom = 107.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.8858430982, Press = -0.851634720197633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13119.645 -13119.645 -13280.134 -13280.134 310.47627 310.47627 66537.04 66537.04 -86.605665 -86.605665 64000 -13117.077 -13117.077 -13278.128 -13278.128 311.56453 311.56453 66610.596 66610.596 -785.32644 -785.32644 Loop time of 15.978 on 1 procs for 1000 steps with 4000 atoms Performance: 5.407 ns/day, 4.438 hours/ns, 62.586 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.544 | 15.544 | 15.544 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097845 | 0.097845 | 0.097845 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29682 | 0.29682 | 0.29682 | 0.0 | 1.86 Other | | 0.03945 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426020 ave 426020 max 426020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426020 Ave neighs/atom = 106.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.911094081697, Press = -0.305862119607703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13117.077 -13117.077 -13278.128 -13278.128 311.56453 311.56453 66610.596 66610.596 -785.32644 -785.32644 65000 -13117.631 -13117.631 -13276.593 -13276.593 307.52355 307.52355 66546.277 66546.277 131.70081 131.70081 Loop time of 16.0151 on 1 procs for 1000 steps with 4000 atoms Performance: 5.395 ns/day, 4.449 hours/ns, 62.441 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.471 | 15.471 | 15.471 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17847 | 0.17847 | 0.17847 | 0.0 | 1.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28632 | 0.28632 | 0.28632 | 0.0 | 1.79 Other | | 0.07966 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424988 ave 424988 max 424988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424988 Ave neighs/atom = 106.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.935909952471, Press = -0.113813206203923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13117.631 -13117.631 -13276.593 -13276.593 307.52355 307.52355 66546.277 66546.277 131.70081 131.70081 66000 -13113.36 -13113.36 -13275.833 -13275.833 314.31515 314.31515 66541.736 66541.736 287.91806 287.91806 Loop time of 15.4085 on 1 procs for 1000 steps with 4000 atoms Performance: 5.607 ns/day, 4.280 hours/ns, 64.899 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.011 | 15.011 | 15.011 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25689 | 0.25689 | 0.25689 | 0.0 | 1.67 Other | | 0.01942 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426254 ave 426254 max 426254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426254 Ave neighs/atom = 106.564 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.971105324314, Press = -0.24281550626751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13113.36 -13113.36 -13275.833 -13275.833 314.31515 314.31515 66541.736 66541.736 287.91806 287.91806 67000 -13116.796 -13116.796 -13279.177 -13279.177 314.13781 314.13781 66566.483 66566.483 -235.42562 -235.42562 Loop time of 15.6597 on 1 procs for 1000 steps with 4000 atoms Performance: 5.517 ns/day, 4.350 hours/ns, 63.858 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.221 | 15.221 | 15.221 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057724 | 0.057724 | 0.057724 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34164 | 0.34164 | 0.34164 | 0.0 | 2.18 Other | | 0.0395 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426006 ave 426006 max 426006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426006 Ave neighs/atom = 106.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.979260118699, Press = -0.339691545157957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13116.796 -13116.796 -13279.177 -13279.177 314.13781 314.13781 66566.483 66566.483 -235.42562 -235.42562 68000 -13116.697 -13116.697 -13279.573 -13279.573 315.09433 315.09433 66587.911 66587.911 -656.79392 -656.79392 Loop time of 14.1957 on 1 procs for 1000 steps with 4000 atoms Performance: 6.086 ns/day, 3.943 hours/ns, 70.444 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.848 | 13.848 | 13.848 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05799 | 0.05799 | 0.05799 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25034 | 0.25034 | 0.25034 | 0.0 | 1.76 Other | | 0.03984 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426038 ave 426038 max 426038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426038 Ave neighs/atom = 106.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 66548.0813142038 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0