# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.323440745472908*${_u_distance} variable latticeconst_converted equal 3.323440745472908*1 lattice bcc ${latticeconst_converted} lattice bcc 3.32344074547291 Lattice spacing in x,y,z = 3.3234407 3.3234407 3.3234407 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.234407 33.234407 33.234407) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 kim_interactions Ta #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_000 pair_coeff * * Ta #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36708.2617731808 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36708.2617731808/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36708.2617731808/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36708.2617731808/(1*1*${_u_distance}) variable V0_metal equal 36708.2617731808/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36708.2617731808*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36708.2617731808 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16060.837 -16060.837 -16146.92 -16146.92 333.15 333.15 36708.262 36708.262 2504.7903 2504.7903 1000 -15970.42 -15970.42 -16057.624 -16057.624 337.48686 337.48686 36910.043 36910.043 -1779.7769 -1779.7769 Loop time of 88.5268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.976 ns/day, 24.591 hours/ns, 11.296 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.365 | 88.365 | 88.365 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02527 | 0.02527 | 0.02527 | 0.0 | 0.03 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.12586 | 0.12586 | 0.12586 | 0.0 | 0.14 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15970.42 -15970.42 -16057.624 -16057.624 337.48686 337.48686 36910.043 36910.043 -1779.7769 -1779.7769 2000 -15971.836 -15971.836 -16058.093 -16058.093 333.82667 333.82667 36864.865 36864.865 437.16838 437.16838 Loop time of 88.8479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.972 ns/day, 24.680 hours/ns, 11.255 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.651 | 88.651 | 88.651 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025585 | 0.025585 | 0.025585 | 0.0 | 0.03 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.16012 | 0.16012 | 0.16012 | 0.0 | 0.18 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211060.0 ave 211060 max 211060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211060 Ave neighs/atom = 105.53000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15971.836 -15971.836 -16058.093 -16058.093 333.82667 333.82667 36864.865 36864.865 437.16838 437.16838 3000 -15972.615 -15972.615 -16063.062 -16063.062 350.04133 350.04133 36809.243 36809.243 2779.6392 2779.6392 Loop time of 77.5337 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.537 hours/ns, 12.898 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.371 | 77.371 | 77.371 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025362 | 0.025362 | 0.025362 | 0.0 | 0.03 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.12626 | 0.12626 | 0.12626 | 0.0 | 0.16 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211588.0 ave 211588 max 211588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211588 Ave neighs/atom = 105.79400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15972.615 -15972.615 -16063.062 -16063.062 350.04133 350.04133 36809.243 36809.243 2779.6392 2779.6392 4000 -15975.976 -15975.976 -16063.579 -16063.579 339.03307 339.03307 36872.456 36872.456 -824.36491 -824.36491 Loop time of 88.0818 on 1 procs for 1000 steps with 2000 atoms Performance: 0.981 ns/day, 24.467 hours/ns, 11.353 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.914 | 87.914 | 87.914 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025466 | 0.025466 | 0.025466 | 0.0 | 0.03 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.13073 | 0.13073 | 0.13073 | 0.0 | 0.15 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212212.0 ave 212212 max 212212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212212 Ave neighs/atom = 106.10600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15975.976 -15975.976 -16063.579 -16063.579 339.03307 339.03307 36872.456 36872.456 -824.36491 -824.36491 5000 -15971.459 -15971.459 -16061.229 -16061.229 347.41556 347.41556 36875.12 36875.12 -312.99056 -312.99056 Loop time of 81.2115 on 1 procs for 1000 steps with 2000 atoms Performance: 1.064 ns/day, 22.559 hours/ns, 12.314 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.989 | 80.989 | 80.989 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0253 | 0.0253 | 0.0253 | 0.0 | 0.03 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.16667 | 0.16667 | 0.16667 | 0.0 | 0.21 Other | | 0.03102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211134.0 ave 211134 max 211134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211134 Ave neighs/atom = 105.56700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 325.657016032507, Press = -407.190820883255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15971.459 -15971.459 -16061.229 -16061.229 347.41556 347.41556 36875.12 36875.12 -312.99056 -312.99056 6000 -15973.449 -15973.449 -16066.241 -16066.241 359.11302 359.11302 36890.418 36890.418 -1750.6744 -1750.6744 Loop time of 80.8015 on 1 procs for 1000 steps with 2000 atoms Performance: 1.069 ns/day, 22.445 hours/ns, 12.376 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.634 | 80.634 | 80.634 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045553 | 0.045553 | 0.045553 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.14 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211386.0 ave 211386 max 211386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211386 Ave neighs/atom = 105.69300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.265466555538, Press = -16.959021510208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15973.449 -15973.449 -16066.241 -16066.241 359.11302 359.11302 36890.418 36890.418 -1750.6744 -1750.6744 7000 -15975.954 -15975.954 -16056.739 -16056.739 312.64446 312.64446 36802.709 36802.709 3527.5043 3527.5043 Loop time of 85.2292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.014 ns/day, 23.675 hours/ns, 11.733 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.021 | 85.021 | 85.021 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046024 | 0.046024 | 0.046024 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.18 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211498.0 ave 211498 max 211498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211498 Ave neighs/atom = 105.74900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.619657943092, Press = 34.8889427800007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15975.954 -15975.954 -16056.739 -16056.739 312.64446 312.64446 36802.709 36802.709 3527.5043 3527.5043 8000 -15971.159 -15971.159 -16061.59 -16061.59 349.97664 349.97664 36907.502 36907.502 -2026.0853 -2026.0853 Loop time of 85.1956 on 1 procs for 1000 steps with 2000 atoms Performance: 1.014 ns/day, 23.665 hours/ns, 11.738 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.953 | 84.953 | 84.953 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045871 | 0.045871 | 0.045871 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.18524 | 0.18524 | 0.18524 | 0.0 | 0.22 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211948.0 ave 211948 max 211948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211948 Ave neighs/atom = 105.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.171100041192, Press = -16.1927741339145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15971.159 -15971.159 -16061.59 -16061.59 349.97664 349.97664 36907.502 36907.502 -2026.0853 -2026.0853 9000 -15978.349 -15978.349 -16062.026 -16062.026 323.83749 323.83749 36866.524 36866.524 -315.58364 -315.58364 Loop time of 86.3583 on 1 procs for 1000 steps with 2000 atoms Performance: 1.000 ns/day, 23.988 hours/ns, 11.580 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.131 | 86.131 | 86.131 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025818 | 0.025818 | 0.025818 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.19042 | 0.19042 | 0.19042 | 0.0 | 0.22 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211046.0 ave 211046 max 211046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211046 Ave neighs/atom = 105.52300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.616687016339, Press = -1.93430661174017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15978.349 -15978.349 -16062.026 -16062.026 323.83749 323.83749 36866.524 36866.524 -315.58364 -315.58364 10000 -15973.565 -15973.565 -16056.67 -16056.67 321.62442 321.62442 36850.177 36850.177 1142.8948 1142.8948 Loop time of 81.0071 on 1 procs for 1000 steps with 2000 atoms Performance: 1.067 ns/day, 22.502 hours/ns, 12.345 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.77 | 80.77 | 80.77 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055573 | 0.055573 | 0.055573 | 0.0 | 0.07 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.17037 | 0.17037 | 0.17037 | 0.0 | 0.21 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211704.0 ave 211704 max 211704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211704 Ave neighs/atom = 105.85200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.850096650338, Press = 9.93526952854276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15973.565 -15973.565 -16056.67 -16056.67 321.62442 321.62442 36850.177 36850.177 1142.8948 1142.8948 11000 -15973.749 -15973.749 -16058.488 -16058.488 327.94968 327.94968 36823.983 36823.983 2431.7948 2431.7948 Loop time of 79.594 on 1 procs for 1000 steps with 2000 atoms Performance: 1.086 ns/day, 22.109 hours/ns, 12.564 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.398 | 79.398 | 79.398 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045408 | 0.045408 | 0.045408 | 0.0 | 0.06 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.13983 | 0.13983 | 0.13983 | 0.0 | 0.18 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211480.0 ave 211480 max 211480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211480 Ave neighs/atom = 105.74000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.240271505718, Press = -4.32437662535424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15973.749 -15973.749 -16058.488 -16058.488 327.94968 327.94968 36823.983 36823.983 2431.7948 2431.7948 12000 -15971.94 -15971.94 -16056.946 -16056.946 328.98105 328.98105 36914.844 36914.844 -2211.3069 -2211.3069 Loop time of 74.3883 on 1 procs for 1000 steps with 2000 atoms Performance: 1.161 ns/day, 20.663 hours/ns, 13.443 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.197 | 74.197 | 74.197 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02512 | 0.02512 | 0.02512 | 0.0 | 0.03 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15516 | 0.15516 | 0.15516 | 0.0 | 0.21 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212034.0 ave 212034 max 212034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212034 Ave neighs/atom = 106.01700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.641320036754, Press = -2.3417341390767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15971.94 -15971.94 -16056.946 -16056.946 328.98105 328.98105 36914.844 36914.844 -2211.3069 -2211.3069 13000 -15973.193 -15973.193 -16060.458 -16060.458 337.72447 337.72447 36829.172 36829.172 1987.0633 1987.0633 Loop time of 75.7332 on 1 procs for 1000 steps with 2000 atoms Performance: 1.141 ns/day, 21.037 hours/ns, 13.204 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.587 | 75.587 | 75.587 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02534 | 0.02534 | 0.02534 | 0.0 | 0.03 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.10989 | 0.10989 | 0.10989 | 0.0 | 0.15 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210734.0 ave 210734 max 210734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210734 Ave neighs/atom = 105.36700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.982058278583, Press = 7.03343396347539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15973.193 -15973.193 -16060.458 -16060.458 337.72447 337.72447 36829.172 36829.172 1987.0633 1987.0633 14000 -15973.364 -15973.364 -16058.012 -16058.012 327.59654 327.59654 36827.396 36827.396 2455.91 2455.91 Loop time of 78.5315 on 1 procs for 1000 steps with 2000 atoms Performance: 1.100 ns/day, 21.814 hours/ns, 12.734 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.295 | 78.295 | 78.295 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045335 | 0.045335 | 0.045335 | 0.0 | 0.06 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.17988 | 0.17988 | 0.17988 | 0.0 | 0.23 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211852.0 ave 211852 max 211852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211852 Ave neighs/atom = 105.92600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.95963945492, Press = -0.536597429205644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15973.364 -15973.364 -16058.012 -16058.012 327.59654 327.59654 36827.396 36827.396 2455.91 2455.91 15000 -15975.178 -15975.178 -16061.514 -16061.514 334.12859 334.12859 36919.398 36919.398 -2655.402 -2655.402 Loop time of 94.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.917 ns/day, 26.164 hours/ns, 10.617 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.923 | 93.923 | 93.923 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05539 | 0.05539 | 0.05539 | 0.0 | 0.06 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.18029 | 0.18029 | 0.18029 | 0.0 | 0.19 Other | | 0.03217 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212148.0 ave 212148 max 212148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212148 Ave neighs/atom = 106.07400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.744976009563, Press = -3.30212727700698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15975.178 -15975.178 -16061.514 -16061.514 334.12859 334.12859 36919.398 36919.398 -2655.402 -2655.402 16000 -15970.635 -15970.635 -16058.586 -16058.586 340.38116 340.38116 36840.101 36840.101 1734.1729 1734.1729 Loop time of 101.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.851 ns/day, 28.210 hours/ns, 9.847 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.28 | 101.28 | 101.28 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025136 | 0.025136 | 0.025136 | 0.0 | 0.02 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.22389 | 0.22389 | 0.22389 | 0.0 | 0.22 Other | | 0.03081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210750.0 ave 210750 max 210750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210750 Ave neighs/atom = 105.37500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.807369234039, Press = 3.51519843884604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15970.635 -15970.635 -16058.586 -16058.586 340.38116 340.38116 36840.101 36840.101 1734.1729 1734.1729 17000 -15970.344 -15970.344 -16057.325 -16057.325 336.6283 336.6283 36873.101 36873.101 -82.380137 -82.380137 Loop time of 102.62 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.506 hours/ns, 9.745 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.33 | 102.33 | 102.33 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04532 | 0.04532 | 0.04532 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.23587 | 0.23587 | 0.23587 | 0.0 | 0.23 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211588.0 ave 211588 max 211588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211588 Ave neighs/atom = 105.79400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.832478052024, Press = 1.15758268107533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15970.344 -15970.344 -16057.325 -16057.325 336.6283 336.6283 36873.101 36873.101 -82.380137 -82.380137 18000 -15973.491 -15973.491 -16058.718 -16058.718 329.83483 329.83483 36912.354 36912.354 -2115.226 -2115.226 Loop time of 102.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.470 hours/ns, 9.757 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.19 | 102.19 | 102.19 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045149 | 0.045149 | 0.045149 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.24157 | 0.24157 | 0.24157 | 0.0 | 0.24 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211328.0 ave 211328 max 211328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211328 Ave neighs/atom = 105.66400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908120851535, Press = 0.260306182418509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15973.491 -15973.491 -16058.718 -16058.718 329.83483 329.83483 36912.354 36912.354 -2115.226 -2115.226 19000 -15972.243 -15972.243 -16062.462 -16062.462 349.15509 349.15509 36827.836 36827.836 2091.5255 2091.5255 Loop time of 105.041 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.178 hours/ns, 9.520 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.78 | 104.78 | 104.78 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085269 | 0.085269 | 0.085269 | 0.0 | 0.08 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.17 | 0.17 | 0.17 | 0.0 | 0.16 Other | | 0.01072 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210878.0 ave 210878 max 210878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210878 Ave neighs/atom = 105.43900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.999589188396, Press = 1.59470662516103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15972.243 -15972.243 -16062.462 -16062.462 349.15509 349.15509 36827.836 36827.836 2091.5255 2091.5255 20000 -15974.53 -15974.53 -16054.283 -16054.283 308.6542 308.6542 36897.26 36897.26 -1143.3466 -1143.3466 Loop time of 102.717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.841 ns/day, 28.532 hours/ns, 9.736 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.53 | 102.53 | 102.53 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026092 | 0.026092 | 0.026092 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.15 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212154.0 ave 212154 max 212154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212154 Ave neighs/atom = 106.07700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.844091023679, Press = -0.559068074569007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15974.53 -15974.53 -16054.283 -16054.283 308.6542 308.6542 36897.26 36897.26 -1143.3466 -1143.3466 21000 -15973.075 -15973.075 -16058.535 -16058.535 330.73799 330.73799 36888.314 36888.314 -917.14865 -917.14865 Loop time of 103.951 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.875 hours/ns, 9.620 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.69 | 103.69 | 103.69 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11513 | 0.11513 | 0.11513 | 0.0 | 0.11 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.13274 | 0.13274 | 0.13274 | 0.0 | 0.13 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210856.0 ave 210856 max 210856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210856 Ave neighs/atom = 105.42800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.763505931711, Press = 0.226469566812992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15973.075 -15973.075 -16058.535 -16058.535 330.73799 330.73799 36888.314 36888.314 -917.14865 -917.14865 22000 -15973.885 -15973.885 -16060.48 -16060.48 335.13497 335.13497 36809.453 36809.453 2938.4295 2938.4295 Loop time of 99.7748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.715 hours/ns, 10.023 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.433 | 99.433 | 99.433 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10579 | 0.10579 | 0.10579 | 0.0 | 0.11 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.22527 | 0.22527 | 0.22527 | 0.0 | 0.23 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210820.0 ave 210820 max 210820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210820 Ave neighs/atom = 105.41000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.81109557183, Press = 1.40020923331245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15973.885 -15973.885 -16060.48 -16060.48 335.13497 335.13497 36809.453 36809.453 2938.4295 2938.4295 23000 -15973.603 -15973.603 -16063.748 -16063.748 348.87012 348.87012 36851.541 36851.541 571.5237 571.5237 Loop time of 99.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.646 hours/ns, 10.048 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.311 | 99.311 | 99.311 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025498 | 0.025498 | 0.025498 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.15692 | 0.15692 | 0.15692 | 0.0 | 0.16 Other | | 0.03102 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212002.0 ave 212002 max 212002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212002 Ave neighs/atom = 106.00100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.76752438541, Press = -4.60434841525655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15973.603 -15973.603 -16063.748 -16063.748 348.87012 348.87012 36851.541 36851.541 571.5237 571.5237 24000 -15973.61 -15973.61 -16058.823 -16058.823 329.78099 329.78099 36909.425 36909.425 -1985.6803 -1985.6803 Loop time of 101.706 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.252 hours/ns, 9.832 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.44 | 101.44 | 101.44 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065363 | 0.065363 | 0.065363 | 0.0 | 0.06 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.18366 | 0.18366 | 0.18366 | 0.0 | 0.18 Other | | 0.02121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211724.0 ave 211724 max 211724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211724 Ave neighs/atom = 105.86200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782079165556, Press = 0.257006081197711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15973.61 -15973.61 -16058.823 -16058.823 329.78099 329.78099 36909.425 36909.425 -1985.6803 -1985.6803 25000 -15976.183 -15976.183 -16061.658 -16061.658 330.7954 330.7954 36838.106 36838.106 1146.6799 1146.6799 Loop time of 103.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.719 hours/ns, 9.672 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.14 | 103.14 | 103.14 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045532 | 0.045532 | 0.045532 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.1706 | 0.1706 | 0.1706 | 0.0 | 0.17 Other | | 0.03071 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210610.0 ave 210610 max 210610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210610 Ave neighs/atom = 105.30500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803048736719, Press = 0.49492091758916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15976.183 -15976.183 -16061.658 -16061.658 330.7954 330.7954 36838.106 36838.106 1146.6799 1146.6799 26000 -15971.084 -15971.084 -16057.96 -16057.96 336.21951 336.21951 36870.832 36870.832 34.492002 34.492002 Loop time of 99.3297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.592 hours/ns, 10.067 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.132 | 99.132 | 99.132 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055382 | 0.055382 | 0.055382 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.13178 | 0.13178 | 0.13178 | 0.0 | 0.13 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211684.0 ave 211684 max 211684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211684 Ave neighs/atom = 105.84200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.934916181861, Press = 2.0569751524048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15971.084 -15971.084 -16057.96 -16057.96 336.21951 336.21951 36870.832 36870.832 34.492002 34.492002 27000 -15975 -15975 -16058.047 -16058.047 321.39973 321.39973 36824.854 36824.854 2349.4502 2349.4502 Loop time of 104.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.063 hours/ns, 9.558 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.4 | 104.4 | 104.4 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045314 | 0.045314 | 0.045314 | 0.0 | 0.04 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.16968 | 0.16968 | 0.16968 | 0.0 | 0.16 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211070.0 ave 211070 max 211070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211070 Ave neighs/atom = 105.53500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.054267818271, Press = 0.285161157101491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15975 -15975 -16058.047 -16058.047 321.39973 321.39973 36824.854 36824.854 2349.4502 2349.4502 28000 -15976.764 -15976.764 -16063.099 -16063.099 334.1242 334.1242 36900.346 36900.346 -1989.5201 -1989.5201 Loop time of 104.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.121 hours/ns, 9.539 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.5 | 104.5 | 104.5 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097337 | 0.097337 | 0.097337 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.20926 | 0.20926 | 0.20926 | 0.0 | 0.20 Other | | 0.03123 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211552.0 ave 211552 max 211552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211552 Ave neighs/atom = 105.77600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.03309789859, Press = -3.96130060710802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15976.764 -15976.764 -16063.099 -16063.099 334.1242 334.1242 36900.346 36900.346 -1989.5201 -1989.5201 29000 -15972.349 -15972.349 -16062.17 -16062.17 347.61659 347.61659 36872.888 36872.888 -582.27708 -582.27708 Loop time of 97.5163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.088 hours/ns, 10.255 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.259 | 97.259 | 97.259 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044997 | 0.044997 | 0.044997 | 0.0 | 0.05 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.20106 | 0.20106 | 0.20106 | 0.0 | 0.21 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211200.0 ave 211200 max 211200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211200 Ave neighs/atom = 105.60000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.037875619003, Press = 1.87648386873512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15972.349 -15972.349 -16062.17 -16062.17 347.61659 347.61659 36872.888 36872.888 -582.27708 -582.27708 30000 -15974.049 -15974.049 -16057.121 -16057.121 321.49781 321.49781 36880.043 36880.043 -294.41334 -294.41334 Loop time of 88.7169 on 1 procs for 1000 steps with 2000 atoms Performance: 0.974 ns/day, 24.644 hours/ns, 11.272 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.51 | 88.51 | 88.51 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045621 | 0.045621 | 0.045621 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.13087 | 0.13087 | 0.13087 | 0.0 | 0.15 Other | | 0.03088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211360.0 ave 211360 max 211360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211360 Ave neighs/atom = 105.68000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.033572883723, Press = 1.62913393230769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15974.049 -15974.049 -16057.121 -16057.121 321.49781 321.49781 36880.043 36880.043 -294.41334 -294.41334 31000 -15971.464 -15971.464 -16060.443 -16060.443 344.35937 344.35937 36845.23 36845.23 1325.8158 1325.8158 Loop time of 90.3143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.957 ns/day, 25.087 hours/ns, 11.072 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.069 | 90.069 | 90.069 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045178 | 0.045178 | 0.045178 | 0.0 | 0.05 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.16957 | 0.16957 | 0.16957 | 0.0 | 0.19 Other | | 0.03073 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210960.0 ave 210960 max 210960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210960 Ave neighs/atom = 105.48000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.036517770337, Press = -0.439319780468539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15971.464 -15971.464 -16060.443 -16060.443 344.35937 344.35937 36845.23 36845.23 1325.8158 1325.8158 32000 -15974.437 -15974.437 -16060.91 -16060.91 334.658 334.658 36874.497 36874.497 -527.34456 -527.34456 Loop time of 94.2846 on 1 procs for 1000 steps with 2000 atoms Performance: 0.916 ns/day, 26.190 hours/ns, 10.606 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.004 | 94.004 | 94.004 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024982 | 0.024982 | 0.024982 | 0.0 | 0.03 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.21027 | 0.21027 | 0.21027 | 0.0 | 0.22 Other | | 0.04487 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212058.0 ave 212058 max 212058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212058 Ave neighs/atom = 106.02900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.000799507466, Press = -0.678341037966283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15974.437 -15974.437 -16060.91 -16060.91 334.658 334.658 36874.497 36874.497 -527.34456 -527.34456 33000 -15971.188 -15971.188 -16059.313 -16059.313 341.05297 341.05297 36864.87 36864.87 266.75987 266.75987 Loop time of 97.6036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.112 hours/ns, 10.246 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.355 | 97.355 | 97.355 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066052 | 0.066052 | 0.066052 | 0.0 | 0.07 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.17211 | 0.17211 | 0.17211 | 0.0 | 0.18 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211268.0 ave 211268 max 211268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211268 Ave neighs/atom = 105.63400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.020558194846, Press = 2.31872815474113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15971.188 -15971.188 -16059.313 -16059.313 341.05297 341.05297 36864.87 36864.87 266.75987 266.75987 34000 -15971.874 -15971.874 -16058.372 -16058.372 334.75745 334.75745 36851.373 36851.373 1085.31 1085.31 Loop time of 88.2822 on 1 procs for 1000 steps with 2000 atoms Performance: 0.979 ns/day, 24.523 hours/ns, 11.327 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.978 | 87.978 | 87.978 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065117 | 0.065117 | 0.065117 | 0.0 | 0.07 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.18811 | 0.18811 | 0.18811 | 0.0 | 0.21 Other | | 0.05088 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211464.0 ave 211464 max 211464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211464 Ave neighs/atom = 105.73200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.989624916906, Press = -1.12297651378229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15971.874 -15971.874 -16058.372 -16058.372 334.75745 334.75745 36851.373 36851.373 1085.31 1085.31 35000 -15975.842 -15975.842 -16060.591 -16060.591 327.98673 327.98673 36882.39 36882.39 -903.18282 -903.18282 Loop time of 82.222 on 1 procs for 1000 steps with 2000 atoms Performance: 1.051 ns/day, 22.839 hours/ns, 12.162 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.947 | 81.947 | 81.947 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045116 | 0.045116 | 0.045116 | 0.0 | 0.05 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.19953 | 0.19953 | 0.19953 | 0.0 | 0.24 Other | | 0.03074 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211314.0 ave 211314 max 211314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211314 Ave neighs/atom = 105.65700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.028287910625, Press = -0.510364750093592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15975.842 -15975.842 -16060.591 -16060.591 327.98673 327.98673 36882.39 36882.39 -903.18282 -903.18282 36000 -15972.299 -15972.299 -16059.427 -16059.427 337.19616 337.19616 36876.56 36876.56 -447.90197 -447.90197 Loop time of 79.1432 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.984 hours/ns, 12.635 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.997 | 78.997 | 78.997 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024905 | 0.024905 | 0.024905 | 0.0 | 0.03 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.1102 | 0.1102 | 0.1102 | 0.0 | 0.14 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211098.0 ave 211098 max 211098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211098 Ave neighs/atom = 105.54900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.945957889406, Press = 2.68115471789252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15972.299 -15972.299 -16059.427 -16059.427 337.19616 337.19616 36876.56 36876.56 -447.90197 -447.90197 37000 -15973.758 -15973.758 -16060.322 -16060.322 335.01397 335.01397 36862.511 36862.511 363.85953 363.85953 Loop time of 86.7593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.996 ns/day, 24.100 hours/ns, 11.526 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.59 | 86.59 | 86.59 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025211 | 0.025211 | 0.025211 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.13365 | 0.13365 | 0.13365 | 0.0 | 0.15 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211196.0 ave 211196 max 211196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211196 Ave neighs/atom = 105.59800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.961748450463, Press = -0.314374934000135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15973.758 -15973.758 -16060.322 -16060.322 335.01397 335.01397 36862.511 36862.511 363.85953 363.85953 38000 -15969.599 -15969.599 -16057.414 -16057.414 339.85169 339.85169 36863.626 36863.626 611.1067 611.1067 Loop time of 79.9375 on 1 procs for 1000 steps with 2000 atoms Performance: 1.081 ns/day, 22.205 hours/ns, 12.510 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.751 | 79.751 | 79.751 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02506 | 0.02506 | 0.02506 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.15094 | 0.15094 | 0.15094 | 0.0 | 0.19 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211440.0 ave 211440 max 211440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211440 Ave neighs/atom = 105.72000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.989667542302, Press = 0.747216719605371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15969.599 -15969.599 -16057.414 -16057.414 339.85169 339.85169 36863.626 36863.626 611.1067 611.1067 39000 -15975.736 -15975.736 -16061.354 -16061.354 331.35285 331.35285 36872.041 36872.041 -451.83823 -451.83823 Loop time of 81.139 on 1 procs for 1000 steps with 2000 atoms Performance: 1.065 ns/day, 22.539 hours/ns, 12.325 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.933 | 80.933 | 80.933 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025078 | 0.025078 | 0.025078 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.1299 | 0.1299 | 0.1299 | 0.0 | 0.16 Other | | 0.0508 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211102.0 ave 211102 max 211102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211102 Ave neighs/atom = 105.55100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.99722760902, Press = -0.564121809027752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15975.736 -15975.736 -16061.354 -16061.354 331.35285 331.35285 36872.041 36872.041 -451.83823 -451.83823 40000 -15973.133 -15973.133 -16058.951 -16058.951 332.12397 332.12397 36912.61 36912.61 -2145.3991 -2145.3991 Loop time of 81.6894 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.691 hours/ns, 12.241 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.543 | 81.543 | 81.543 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025148 | 0.025148 | 0.025148 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.11018 | 0.11018 | 0.11018 | 0.0 | 0.13 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211488.0 ave 211488 max 211488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211488 Ave neighs/atom = 105.74400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.978785960731, Press = 1.20496016773851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15973.133 -15973.133 -16058.951 -16058.951 332.12397 332.12397 36912.61 36912.61 -2145.3991 -2145.3991 41000 -15972.823 -15972.823 -16060.755 -16060.755 340.30597 340.30597 36818.612 36818.612 2503.1339 2503.1339 Loop time of 79.3272 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.035 hours/ns, 12.606 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.118 | 79.118 | 79.118 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025153 | 0.025153 | 0.025153 | 0.0 | 0.03 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.19 Other | | 0.03078 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210784.0 ave 210784 max 210784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210784 Ave neighs/atom = 105.39200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.94121945415, Press = 0.748098047490986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15972.823 -15972.823 -16060.755 -16060.755 340.30597 340.30597 36818.612 36818.612 2503.1339 2503.1339 42000 -15972.743 -15972.743 -16060.624 -16060.624 340.10576 340.10576 36864.701 36864.701 107.19517 107.19517 Loop time of 74.9551 on 1 procs for 1000 steps with 2000 atoms Performance: 1.153 ns/day, 20.821 hours/ns, 13.341 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.759 | 74.759 | 74.759 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045048 | 0.045048 | 0.045048 | 0.0 | 0.06 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14007 | 0.14007 | 0.14007 | 0.0 | 0.19 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211954.0 ave 211954 max 211954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211954 Ave neighs/atom = 105.97700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941881935946, Press = -1.31220196655862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15972.743 -15972.743 -16060.624 -16060.624 340.10576 340.10576 36864.701 36864.701 107.19517 107.19517 43000 -15973.399 -15973.399 -16058.565 -16058.565 329.60133 329.60133 36930.382 36930.382 -3114.8731 -3114.8731 Loop time of 79.2197 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 22.005 hours/ns, 12.623 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.062 | 79.062 | 79.062 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025309 | 0.025309 | 0.025309 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.15 Other | | 0.01076 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211416.0 ave 211416 max 211416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211416 Ave neighs/atom = 105.70800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933066833003, Press = 0.429174785636412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15973.399 -15973.399 -16058.565 -16058.565 329.60133 329.60133 36930.382 36930.382 -3114.8731 -3114.8731 44000 -15972.768 -15972.768 -16059.883 -16059.883 337.14722 337.14722 36840.937 36840.937 1499.4469 1499.4469 Loop time of 74.8971 on 1 procs for 1000 steps with 2000 atoms Performance: 1.154 ns/day, 20.805 hours/ns, 13.352 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.702 | 74.702 | 74.702 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0251 | 0.0251 | 0.0251 | 0.0 | 0.03 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.15861 | 0.15861 | 0.15861 | 0.0 | 0.21 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210558.0 ave 210558 max 210558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210558 Ave neighs/atom = 105.27900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916365667053, Press = 0.987070317319037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15972.768 -15972.768 -16059.883 -16059.883 337.14722 337.14722 36840.937 36840.937 1499.4469 1499.4469 45000 -15972.665 -15972.665 -16059.583 -16059.583 336.3821 336.3821 36878.884 36878.884 -497.71838 -497.71838 Loop time of 76.7304 on 1 procs for 1000 steps with 2000 atoms Performance: 1.126 ns/day, 21.314 hours/ns, 13.033 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.564 | 76.564 | 76.564 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025089 | 0.025089 | 0.025089 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.13065 | 0.13065 | 0.13065 | 0.0 | 0.17 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211622.0 ave 211622 max 211622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211622 Ave neighs/atom = 105.81100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.921347217292, Press = -0.307702001758071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15972.665 -15972.665 -16059.583 -16059.583 336.3821 336.3821 36878.884 36878.884 -497.71838 -497.71838 46000 -15973.174 -15973.174 -16057.185 -16057.185 325.13141 325.13141 36881.618 36881.618 -367.47967 -367.47967 Loop time of 72.7698 on 1 procs for 1000 steps with 2000 atoms Performance: 1.187 ns/day, 20.214 hours/ns, 13.742 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.579 | 72.579 | 72.579 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06614 | 0.06614 | 0.06614 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.15 Other | | 0.01403 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211178.0 ave 211178 max 211178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211178 Ave neighs/atom = 105.58900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.865112337626, Press = 0.618116777065317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15973.174 -15973.174 -16057.185 -16057.185 325.13141 325.13141 36881.618 36881.618 -367.47967 -367.47967 47000 -15972.561 -15972.561 -16060.47 -16060.47 340.21795 340.21795 36813.927 36813.927 2818.0635 2818.0635 Loop time of 79.6256 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.118 hours/ns, 12.559 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.459 | 79.459 | 79.459 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025432 | 0.025432 | 0.025432 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.13043 | 0.13043 | 0.13043 | 0.0 | 0.16 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211128.0 ave 211128 max 211128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211128 Ave neighs/atom = 105.56400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918087347105, Press = -0.632826788560578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15972.561 -15972.561 -16060.47 -16060.47 340.21795 340.21795 36813.927 36813.927 2818.0635 2818.0635 48000 -15974.861 -15974.861 -16060.24 -16060.24 330.42681 330.42681 36928.958 36928.958 -3467.0419 -3467.0419 Loop time of 74.4647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.160 ns/day, 20.685 hours/ns, 13.429 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.15 | 74.15 | 74.15 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083762 | 0.083762 | 0.083762 | 0.0 | 0.11 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.22052 | 0.22052 | 0.22052 | 0.0 | 0.30 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212124.0 ave 212124 max 212124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212124 Ave neighs/atom = 106.06200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.955116830448, Press = -0.540632532371731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15974.861 -15974.861 -16060.24 -16060.24 330.42681 330.42681 36928.958 36928.958 -3467.0419 -3467.0419 49000 -15969.283 -15969.283 -16057.102 -16057.102 339.86813 339.86813 36899.275 36899.275 -1214.9109 -1214.9109 Loop time of 70.8688 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.686 hours/ns, 14.111 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.722 | 70.722 | 70.722 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025891 | 0.025891 | 0.025891 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.09092 | 0.09092 | 0.09092 | 0.0 | 0.13 Other | | 0.03016 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210566.0 ave 210566 max 210566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210566 Ave neighs/atom = 105.28300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.988088931122, Press = 1.05190480054535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15969.283 -15969.283 -16057.102 -16057.102 339.86813 339.86813 36899.275 36899.275 -1214.9109 -1214.9109 50000 -15973.911 -15973.911 -16061.538 -16061.538 339.126 339.126 36831.962 36831.962 1668.5071 1668.5071 Loop time of 79.1838 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 21.995 hours/ns, 12.629 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.975 | 78.975 | 78.975 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045203 | 0.045203 | 0.045203 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.1528 | 0.1528 | 0.1528 | 0.0 | 0.19 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210812.0 ave 210812 max 210812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210812 Ave neighs/atom = 105.40600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.033584693579, Press = 0.673889917698606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15973.911 -15973.911 -16061.538 -16061.538 339.126 339.126 36831.962 36831.962 1668.5071 1668.5071 51000 -15972.461 -15972.461 -16060.687 -16060.687 341.44246 341.44246 36837.91 36837.91 1460.1011 1460.1011 Loop time of 80.7213 on 1 procs for 1000 steps with 2000 atoms Performance: 1.070 ns/day, 22.423 hours/ns, 12.388 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.493 | 80.493 | 80.493 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065675 | 0.065675 | 0.065675 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.19 Other | | 0.01144 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212118.0 ave 212118 max 212118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212118 Ave neighs/atom = 106.05900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 36868.6881752287 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0