# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8755435347557072*${_u_distance} variable latticeconst_converted equal 2.8755435347557072*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87554353475571 Lattice spacing in x,y,z = 2.87554 2.87554 2.87554 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7554 28.7554 28.7554) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000652075 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_004 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23777.1523866401 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23777.1523866401*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23777.1523866401 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_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 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.0535 ghost atom cutoff = 11.0535 binsize = 5.52675, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0535 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7673.1205 -7673.1205 -7748.8679 -7748.8679 293.15 293.15 23777.152 23777.152 3402.7685 3402.7685 1000 -7597.953 -7597.953 -7669.6516 -7669.6516 277.48088 277.48088 24004.444 24004.444 -1711.2742 -1711.2742 Loop time of 39.9079 on 1 procs for 1000 steps with 2000 atoms Performance: 2.165 ns/day, 11.086 hours/ns, 25.058 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.591 | 39.591 | 39.591 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10271 | 0.10271 | 0.10271 | 0.0 | 0.26 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18331 | 0.18331 | 0.18331 | 0.0 | 0.46 Other | | 0.03068 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 1.06e+06 ave 1.06e+06 max 1.06e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060000 Ave neighs/atom = 530 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7597.953 -7597.953 -7669.6516 -7669.6516 277.48088 277.48088 24004.444 24004.444 -1711.2742 -1711.2742 2000 -7594.5185 -7594.5185 -7671.9297 -7671.9297 299.58962 299.58962 23967.037 23967.037 1083.4553 1083.4553 Loop time of 41.4425 on 1 procs for 1000 steps with 2000 atoms Performance: 2.085 ns/day, 11.512 hours/ns, 24.130 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.145 | 41.145 | 41.145 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083604 | 0.083604 | 0.083604 | 0.0 | 0.20 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.15321 | 0.15321 | 0.15321 | 0.0 | 0.37 Other | | 0.06062 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974452 ave 974452 max 974452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974452 Ave neighs/atom = 487.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7594.5185 -7594.5185 -7671.9297 -7671.9297 299.58962 299.58962 23967.037 23967.037 1083.4553 1083.4553 3000 -7599.7248 -7599.7248 -7672.8437 -7672.8437 282.97806 282.97806 23973.375 23973.375 311.86469 311.86469 Loop time of 42.7656 on 1 procs for 1000 steps with 2000 atoms Performance: 2.020 ns/day, 11.879 hours/ns, 23.383 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.409 | 42.409 | 42.409 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1603 | 0.1603 | 0.1603 | 0.0 | 0.37 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.17857 | 0.17857 | 0.17857 | 0.0 | 0.42 Other | | 0.01793 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976686 ave 976686 max 976686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976686 Ave neighs/atom = 488.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7599.7248 -7599.7248 -7672.8437 -7672.8437 282.97806 282.97806 23973.375 23973.375 311.86469 311.86469 4000 -7594.2683 -7594.2683 -7670.6546 -7670.6546 295.62289 295.62289 23990.332 23990.332 -565.05204 -565.05204 Loop time of 39.613 on 1 procs for 1000 steps with 2000 atoms Performance: 2.181 ns/day, 11.004 hours/ns, 25.244 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.366 | 39.366 | 39.366 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075253 | 0.075253 | 0.075253 | 0.0 | 0.19 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14135 | 0.14135 | 0.14135 | 0.0 | 0.36 Other | | 0.03044 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976174 ave 976174 max 976174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976174 Ave neighs/atom = 488.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7594.2683 -7594.2683 -7670.6546 -7670.6546 295.62289 295.62289 23990.332 23990.332 -565.05204 -565.05204 5000 -7598.7795 -7598.7795 -7671.7835 -7671.7835 282.53288 282.53288 23961.921 23961.921 1205.3632 1205.3632 Loop time of 42.2731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.044 ns/day, 11.743 hours/ns, 23.656 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.961 | 41.961 | 41.961 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15844 | 0.15844 | 0.15844 | 0.0 | 0.37 Other | | 0.04382 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975564 ave 975564 max 975564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975564 Ave neighs/atom = 487.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 287.825782334389, Press = -612.400615645213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7598.7795 -7598.7795 -7671.7835 -7671.7835 282.53288 282.53288 23961.921 23961.921 1205.3632 1205.3632 6000 -7598.607 -7598.607 -7673.1611 -7673.1611 288.53224 288.53224 24017.685 24017.685 -3375.3195 -3375.3195 Loop time of 48.8311 on 1 procs for 1000 steps with 2000 atoms Performance: 1.769 ns/day, 13.564 hours/ns, 20.479 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.397 | 48.397 | 48.397 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16885 | 0.16885 | 0.16885 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23494 | 0.23494 | 0.23494 | 0.0 | 0.48 Other | | 0.03059 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977578 ave 977578 max 977578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977578 Ave neighs/atom = 488.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.343175689042, Press = -27.9542638577618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7598.607 -7598.607 -7673.1611 -7673.1611 288.53224 288.53224 24017.685 24017.685 -3375.3195 -3375.3195 7000 -7596.1599 -7596.1599 -7671.4536 -7671.4536 291.39422 291.39422 23927.834 23927.834 4345.7981 4345.7981 Loop time of 42.1791 on 1 procs for 1000 steps with 2000 atoms Performance: 2.048 ns/day, 11.716 hours/ns, 23.708 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.864 | 41.864 | 41.864 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090977 | 0.090977 | 0.090977 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1873 | 0.1873 | 0.1873 | 0.0 | 0.44 Other | | 0.03659 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973570 ave 973570 max 973570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973570 Ave neighs/atom = 486.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.099498419811, Press = 7.52811610424339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7596.1599 -7596.1599 -7671.4536 -7671.4536 291.39422 291.39422 23927.834 23927.834 4345.7981 4345.7981 8000 -7600.5578 -7600.5578 -7672.8696 -7672.8696 279.85435 279.85435 23994.273 23994.273 -1530.5891 -1530.5891 Loop time of 37.5809 on 1 procs for 1000 steps with 2000 atoms Performance: 2.299 ns/day, 10.439 hours/ns, 26.609 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.245 | 37.245 | 37.245 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082272 | 0.082272 | 0.082272 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23372 | 0.23372 | 0.23372 | 0.0 | 0.62 Other | | 0.01981 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979776 ave 979776 max 979776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979776 Ave neighs/atom = 489.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.914204154646, Press = -25.5600759344838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7600.5578 -7600.5578 -7672.8696 -7672.8696 279.85435 279.85435 23994.273 23994.273 -1530.5891 -1530.5891 9000 -7596.8403 -7596.8403 -7672.0101 -7672.0101 290.91495 290.91495 23974.527 23974.527 456.92588 456.92588 Loop time of 41.088 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.413 hours/ns, 24.338 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.79 | 40.79 | 40.79 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 0.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.16701 | 0.16701 | 0.16701 | 0.0 | 0.41 Other | | 0.03044 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974618 ave 974618 max 974618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974618 Ave neighs/atom = 487.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.774041246773, Press = 3.13302615546238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7596.8403 -7596.8403 -7672.0101 -7672.0101 290.91495 290.91495 23974.527 23974.527 456.92588 456.92588 10000 -7598.2082 -7598.2082 -7674.5304 -7674.5304 295.37487 295.37487 23975.79 23975.79 -74.05513 -74.05513 Loop time of 39.5585 on 1 procs for 1000 steps with 2000 atoms Performance: 2.184 ns/day, 10.988 hours/ns, 25.279 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.243 | 39.243 | 39.243 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 0.26 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.18376 | 0.18376 | 0.18376 | 0.0 | 0.46 Other | | 0.03048 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976710 ave 976710 max 976710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976710 Ave neighs/atom = 488.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.019471828368, Press = -16.5874051326951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7598.2082 -7598.2082 -7674.5304 -7674.5304 295.37487 295.37487 23975.79 23975.79 -74.05513 -74.05513 11000 -7596.9468 -7596.9468 -7674.178 -7674.178 298.89277 298.89277 23997.031 23997.031 -1822.3676 -1822.3676 Loop time of 41.1416 on 1 procs for 1000 steps with 2000 atoms Performance: 2.100 ns/day, 11.428 hours/ns, 24.306 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.831 | 40.831 | 40.831 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18984 | 0.18984 | 0.18984 | 0.0 | 0.46 Other | | 0.01999 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976158 ave 976158 max 976158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976158 Ave neighs/atom = 488.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.810793559541, Press = 3.53264892811602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7596.9468 -7596.9468 -7674.178 -7674.178 298.89277 298.89277 23997.031 23997.031 -1822.3676 -1822.3676 12000 -7597.0142 -7597.0142 -7672.3243 -7672.3243 291.45801 291.45801 23939.753 23939.753 3142.3622 3142.3622 Loop time of 36.5301 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.147 hours/ns, 27.375 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.244 | 36.244 | 36.244 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087061 | 0.087061 | 0.087061 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15631 | 0.15631 | 0.15631 | 0.0 | 0.43 Other | | 0.04255 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974196 ave 974196 max 974196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974196 Ave neighs/atom = 487.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.851659730548, Press = -7.21029354262978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7597.0142 -7597.0142 -7672.3243 -7672.3243 291.45801 291.45801 23939.753 23939.753 3142.3622 3142.3622 13000 -7593.9196 -7593.9196 -7671.1608 -7671.1608 298.93171 298.93171 24011.102 24011.102 -2426.7364 -2426.7364 Loop time of 34.9199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.474 ns/day, 9.700 hours/ns, 28.637 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.652 | 34.652 | 34.652 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081317 | 0.081317 | 0.081317 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16889 | 0.16889 | 0.16889 | 0.0 | 0.48 Other | | 0.01755 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979216 ave 979216 max 979216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979216 Ave neighs/atom = 489.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.876820794542, Press = -5.51544113743563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7593.9196 -7593.9196 -7671.1608 -7671.1608 298.93171 298.93171 24011.102 24011.102 -2426.7364 -2426.7364 14000 -7597.3432 -7597.3432 -7673.3041 -7673.3041 293.97652 293.97652 23968.115 23968.115 615.61857 615.61857 Loop time of 35.9195 on 1 procs for 1000 steps with 2000 atoms Performance: 2.405 ns/day, 9.978 hours/ns, 27.840 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.605 | 35.605 | 35.605 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085491 | 0.085491 | 0.085491 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.21131 | 0.21131 | 0.21131 | 0.0 | 0.59 Other | | 0.01717 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973000 ave 973000 max 973000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973000 Ave neighs/atom = 486.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.213885853353, Press = -1.08333678633527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7597.3432 -7597.3432 -7673.3041 -7673.3041 293.97652 293.97652 23968.115 23968.115 615.61857 615.61857 15000 -7596.9101 -7596.9101 -7671.648 -7671.648 289.24355 289.24355 23978.336 23978.336 86.140662 86.140662 Loop time of 40.1453 on 1 procs for 1000 steps with 2000 atoms Performance: 2.152 ns/day, 11.151 hours/ns, 24.910 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.836 | 39.836 | 39.836 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16081 | 0.16081 | 0.16081 | 0.0 | 0.40 Other | | 0.03561 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976642 ave 976642 max 976642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976642 Ave neighs/atom = 488.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.360169247571, Press = -4.16029586300228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7596.9101 -7596.9101 -7671.648 -7671.648 289.24355 289.24355 23978.336 23978.336 86.140662 86.140662 16000 -7597.7754 -7597.7754 -7674.2223 -7674.2223 295.85756 295.85756 23982.36 23982.36 -654.57555 -654.57555 Loop time of 35.7047 on 1 procs for 1000 steps with 2000 atoms Performance: 2.420 ns/day, 9.918 hours/ns, 28.008 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.414 | 35.414 | 35.414 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09498 | 0.09498 | 0.09498 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16579 | 0.16579 | 0.16579 | 0.0 | 0.46 Other | | 0.02966 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976042 ave 976042 max 976042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976042 Ave neighs/atom = 488.021 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.290354735923, Press = -1.08068748595672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7597.7754 -7597.7754 -7674.2223 -7674.2223 295.85756 295.85756 23982.36 23982.36 -654.57555 -654.57555 17000 -7596.5691 -7596.5691 -7672.8533 -7672.8533 295.22785 295.22785 23948.676 23948.676 2273.6841 2273.6841 Loop time of 34.1896 on 1 procs for 1000 steps with 2000 atoms Performance: 2.527 ns/day, 9.497 hours/ns, 29.249 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.945 | 33.945 | 33.945 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082287 | 0.082287 | 0.082287 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1326 | 0.1326 | 0.1326 | 0.0 | 0.39 Other | | 0.02941 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975894 ave 975894 max 975894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975894 Ave neighs/atom = 487.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.315104936204, Press = -5.62633506393006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7596.5691 -7596.5691 -7672.8533 -7672.8533 295.22785 295.22785 23948.676 23948.676 2273.6841 2273.6841 18000 -7597.1794 -7597.1794 -7671.0527 -7671.0527 285.89744 285.89744 24019.994 24019.994 -3323.1637 -3323.1637 Loop time of 31.5597 on 1 procs for 1000 steps with 2000 atoms Performance: 2.738 ns/day, 8.767 hours/ns, 31.686 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.33 | 31.33 | 31.33 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094836 | 0.094836 | 0.094836 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11756 | 0.11756 | 0.11756 | 0.0 | 0.37 Other | | 0.01747 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978472 ave 978472 max 978472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978472 Ave neighs/atom = 489.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.406060880056, Press = -3.49395522583614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7597.1794 -7597.1794 -7671.0527 -7671.0527 285.89744 285.89744 24019.994 24019.994 -3323.1637 -3323.1637 19000 -7595.0404 -7595.0404 -7672.7322 -7672.7322 300.67515 300.67515 23956.169 23956.169 1727.1655 1727.1655 Loop time of 37.079 on 1 procs for 1000 steps with 2000 atoms Performance: 2.330 ns/day, 10.300 hours/ns, 26.969 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.754 | 36.754 | 36.754 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18457 | 0.18457 | 0.18457 | 0.0 | 0.50 Other | | 0.03037 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972758 ave 972758 max 972758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972758 Ave neighs/atom = 486.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.458311778383, Press = 0.664858213211056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7595.0404 -7595.0404 -7672.7322 -7672.7322 300.67515 300.67515 23956.169 23956.169 1727.1655 1727.1655 20000 -7597.3713 -7597.3713 -7673.4755 -7673.4755 294.53109 294.53109 23983.97 23983.97 -683.49383 -683.49383 Loop time of 39.2731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.200 ns/day, 10.909 hours/ns, 25.463 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.935 | 38.935 | 38.935 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.22018 | 0.22018 | 0.22018 | 0.0 | 0.56 Other | | 0.01803 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977566 ave 977566 max 977566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977566 Ave neighs/atom = 488.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.705721192888, Press = -4.12480597067394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7597.3713 -7597.3713 -7673.4755 -7673.4755 294.53109 294.53109 23983.97 23983.97 -683.49383 -683.49383 21000 -7595.0232 -7595.0232 -7671.1074 -7671.1074 294.4538 294.4538 23982.574 23982.574 -123.24445 -123.24445 Loop time of 34.3683 on 1 procs for 1000 steps with 2000 atoms Performance: 2.514 ns/day, 9.547 hours/ns, 29.097 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.106 | 34.106 | 34.106 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068632 | 0.068632 | 0.068632 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13989 | 0.13989 | 0.13989 | 0.0 | 0.41 Other | | 0.05424 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974634 ave 974634 max 974634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974634 Ave neighs/atom = 487.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.800179655468, Press = -0.784501251050693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7595.0232 -7595.0232 -7671.1074 -7671.1074 294.4538 294.4538 23982.574 23982.574 -123.24445 -123.24445 22000 -7597.1901 -7597.1901 -7672.727 -7672.727 292.33557 292.33557 23975.193 23975.193 129.71692 129.71692 Loop time of 35.9018 on 1 procs for 1000 steps with 2000 atoms Performance: 2.407 ns/day, 9.973 hours/ns, 27.854 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.625 | 35.625 | 35.625 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083291 | 0.083291 | 0.083291 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16419 | 0.16419 | 0.16419 | 0.0 | 0.46 Other | | 0.02948 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975006 ave 975006 max 975006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975006 Ave neighs/atom = 487.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.757163579633, Press = -2.42590746652805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7597.1901 -7597.1901 -7672.727 -7672.727 292.33557 292.33557 23975.193 23975.193 129.71692 129.71692 23000 -7597.369 -7597.369 -7671.5543 -7671.5543 287.10489 287.10489 23977.437 23977.437 108.43396 108.43396 Loop time of 34.0602 on 1 procs for 1000 steps with 2000 atoms Performance: 2.537 ns/day, 9.461 hours/ns, 29.360 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.805 | 33.805 | 33.805 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094743 | 0.094743 | 0.094743 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14314 | 0.14314 | 0.14314 | 0.0 | 0.42 Other | | 0.01744 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976050 ave 976050 max 976050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976050 Ave neighs/atom = 488.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.788783478689, Press = -2.17174028390529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7597.369 -7597.369 -7671.5543 -7671.5543 287.10489 287.10489 23977.437 23977.437 108.43396 108.43396 24000 -7596.0247 -7596.0247 -7670.6615 -7670.6615 288.852 288.852 23978.213 23978.213 177.82542 177.82542 Loop time of 31.1415 on 1 procs for 1000 steps with 2000 atoms Performance: 2.774 ns/day, 8.650 hours/ns, 32.111 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.883 | 30.883 | 30.883 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068894 | 0.068894 | 0.068894 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17198 | 0.17198 | 0.17198 | 0.0 | 0.55 Other | | 0.01744 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975554 ave 975554 max 975554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975554 Ave neighs/atom = 487.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.733176351212, Press = -1.73544303685708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7596.0247 -7596.0247 -7670.6615 -7670.6615 288.852 288.852 23978.213 23978.213 177.82542 177.82542 25000 -7601.2547 -7601.2547 -7676.0584 -7676.0584 289.49815 289.49815 23974.54 23974.54 -399.68617 -399.68617 Loop time of 33.1698 on 1 procs for 1000 steps with 2000 atoms Performance: 2.605 ns/day, 9.214 hours/ns, 30.148 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.94 | 32.94 | 32.94 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068722 | 0.068722 | 0.068722 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14406 | 0.14406 | 0.14406 | 0.0 | 0.43 Other | | 0.01737 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975498 ave 975498 max 975498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975498 Ave neighs/atom = 487.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.680021009547, Press = -2.4031338069484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7601.2547 -7601.2547 -7676.0584 -7676.0584 289.49815 289.49815 23974.54 23974.54 -399.68617 -399.68617 26000 -7594.162 -7594.162 -7671.241 -7671.241 298.30364 298.30364 23986.068 23986.068 -465.13461 -465.13461 Loop time of 35.5918 on 1 procs for 1000 steps with 2000 atoms Performance: 2.428 ns/day, 9.887 hours/ns, 28.096 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.346 | 35.346 | 35.346 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11752 | 0.11752 | 0.11752 | 0.0 | 0.33 Other | | 0.01738 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975250 ave 975250 max 975250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975250 Ave neighs/atom = 487.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.65254633687, Press = -0.781839982015092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7594.162 -7594.162 -7671.241 -7671.241 298.30364 298.30364 23986.068 23986.068 -465.13461 -465.13461 27000 -7598.7762 -7598.7762 -7674.2872 -7674.2872 292.23517 292.23517 23955.282 23955.282 1518.1623 1518.1623 Loop time of 34.5949 on 1 procs for 1000 steps with 2000 atoms Performance: 2.497 ns/day, 9.610 hours/ns, 28.906 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.324 | 34.324 | 34.324 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069574 | 0.069574 | 0.069574 | 0.0 | 0.20 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18353 | 0.18353 | 0.18353 | 0.0 | 0.53 Other | | 0.01787 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975778 ave 975778 max 975778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975778 Ave neighs/atom = 487.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.711970833159, Press = -2.88260435072456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7598.7762 -7598.7762 -7674.2872 -7674.2872 292.23517 292.23517 23955.282 23955.282 1518.1623 1518.1623 28000 -7595.9794 -7595.9794 -7669.6486 -7669.6486 285.10775 285.10775 24013.77 24013.77 -2469.6188 -2469.6188 Loop time of 35.3991 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.833 hours/ns, 28.249 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.136 | 35.136 | 35.136 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068935 | 0.068935 | 0.068935 | 0.0 | 0.19 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.16398 | 0.16398 | 0.16398 | 0.0 | 0.46 Other | | 0.02993 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977644 ave 977644 max 977644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977644 Ave neighs/atom = 488.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.784347072311, Press = -2.33122696326408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7595.9794 -7595.9794 -7669.6486 -7669.6486 285.10775 285.10775 24013.77 24013.77 -2469.6188 -2469.6188 29000 -7596.2467 -7596.2467 -7672.7045 -7672.7045 295.89949 295.89949 23946.287 23946.287 2556.4423 2556.4423 Loop time of 40.1058 on 1 procs for 1000 steps with 2000 atoms Performance: 2.154 ns/day, 11.140 hours/ns, 24.934 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.795 | 39.795 | 39.795 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.28 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.15475 | 0.15475 | 0.15475 | 0.0 | 0.39 Other | | 0.04462 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972728 ave 972728 max 972728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972728 Ave neighs/atom = 486.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.848667679357, Press = 0.150484698185344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7596.2467 -7596.2467 -7672.7045 -7672.7045 295.89949 295.89949 23946.287 23946.287 2556.4423 2556.4423 30000 -7596.054 -7596.054 -7671.7444 -7671.7444 292.92973 292.92973 23989.641 23989.641 -867.84405 -867.84405 Loop time of 36.4782 on 1 procs for 1000 steps with 2000 atoms Performance: 2.369 ns/day, 10.133 hours/ns, 27.414 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.235 | 36.235 | 36.235 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087638 | 0.087638 | 0.087638 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13742 | 0.13742 | 0.13742 | 0.0 | 0.38 Other | | 0.01775 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978346 ave 978346 max 978346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978346 Ave neighs/atom = 489.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.98076666569, Press = -3.28516303590052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7596.054 -7596.054 -7671.7444 -7671.7444 292.92973 292.92973 23989.641 23989.641 -867.84405 -867.84405 31000 -7594.8383 -7594.8383 -7672.3002 -7672.3002 299.78561 299.78561 23980.444 23980.444 -88.513362 -88.513362 Loop time of 33.4623 on 1 procs for 1000 steps with 2000 atoms Performance: 2.582 ns/day, 9.295 hours/ns, 29.884 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.179 | 33.179 | 33.179 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15889 | 0.15889 | 0.15889 | 0.0 | 0.47 Other | | 0.01757 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974662 ave 974662 max 974662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974662 Ave neighs/atom = 487.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.02449838518, Press = -0.825238173477556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7594.8383 -7594.8383 -7672.3002 -7672.3002 299.78561 299.78561 23980.444 23980.444 -88.513362 -88.513362 32000 -7597.0069 -7597.0069 -7674.5704 -7674.5704 300.17897 300.17897 23965.725 23965.725 729.48881 729.48881 Loop time of 33.5838 on 1 procs for 1000 steps with 2000 atoms Performance: 2.573 ns/day, 9.329 hours/ns, 29.776 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.317 | 33.317 | 33.317 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086844 | 0.086844 | 0.086844 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13613 | 0.13613 | 0.13613 | 0.0 | 0.41 Other | | 0.04376 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975876 ave 975876 max 975876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975876 Ave neighs/atom = 487.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.048594598557, Press = -1.7706899738098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7597.0069 -7597.0069 -7674.5704 -7674.5704 300.17897 300.17897 23965.725 23965.725 729.48881 729.48881 33000 -7596.1559 -7596.1559 -7671.9512 -7671.9512 293.33564 293.33564 23993.828 23993.828 -1240.7259 -1240.7259 Loop time of 34.6798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.491 ns/day, 9.633 hours/ns, 28.835 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.319 | 34.319 | 34.319 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09477 | 0.09477 | 0.09477 | 0.0 | 0.27 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.2403 | 0.2403 | 0.2403 | 0.0 | 0.69 Other | | 0.02538 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976506 ave 976506 max 976506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976506 Ave neighs/atom = 488.253 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.054871685596, Press = -2.44126603050984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7596.1559 -7596.1559 -7671.9512 -7671.9512 293.33564 293.33564 23993.828 23993.828 -1240.7259 -1240.7259 34000 -7593.025 -7593.025 -7672.6082 -7672.6082 307.9951 307.9951 23962.849 23962.849 1324.8728 1324.8728 Loop time of 31.3385 on 1 procs for 1000 steps with 2000 atoms Performance: 2.757 ns/day, 8.705 hours/ns, 31.910 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.092 | 31.092 | 31.092 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070544 | 0.070544 | 0.070544 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.145 | 0.145 | 0.145 | 0.0 | 0.46 Other | | 0.03065 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974726 ave 974726 max 974726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974726 Ave neighs/atom = 487.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.101448394669, Press = 0.388870702543741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7593.025 -7593.025 -7672.6082 -7672.6082 307.9951 307.9951 23962.849 23962.849 1324.8728 1324.8728 35000 -7598.1697 -7598.1697 -7672.6099 -7672.6099 288.09123 288.09123 23986.622 23986.622 -815.84544 -815.84544 Loop time of 42.5974 on 1 procs for 1000 steps with 2000 atoms Performance: 2.028 ns/day, 11.833 hours/ns, 23.476 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.225 | 42.225 | 42.225 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099762 | 0.099762 | 0.099762 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22499 | 0.22499 | 0.22499 | 0.0 | 0.53 Other | | 0.04734 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977178 ave 977178 max 977178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977178 Ave neighs/atom = 488.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.160459027515, Press = -4.39935393080176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7598.1697 -7598.1697 -7672.6099 -7672.6099 288.09123 288.09123 23986.622 23986.622 -815.84544 -815.84544 36000 -7594.4112 -7594.4112 -7673.0162 -7673.0162 304.20956 304.20956 23991.932 23991.932 -1127.363 -1127.363 Loop time of 32.41 on 1 procs for 1000 steps with 2000 atoms Performance: 2.666 ns/day, 9.003 hours/ns, 30.855 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.165 | 32.165 | 32.165 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067861 | 0.067861 | 0.067861 | 0.0 | 0.21 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15967 | 0.15967 | 0.15967 | 0.0 | 0.49 Other | | 0.01727 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974976 ave 974976 max 974976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974976 Ave neighs/atom = 487.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223921188159, Press = 0.799977912511153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7594.4112 -7594.4112 -7673.0162 -7673.0162 304.20956 304.20956 23991.932 23991.932 -1127.363 -1127.363 37000 -7598.7106 -7598.7106 -7673.0974 -7673.0974 287.88489 287.88489 23956.42 23956.42 1510.245 1510.245 Loop time of 36.6102 on 1 procs for 1000 steps with 2000 atoms Performance: 2.360 ns/day, 10.169 hours/ns, 27.315 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.378 | 36.378 | 36.378 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08461 | 0.08461 | 0.08461 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13052 | 0.13052 | 0.13052 | 0.0 | 0.36 Other | | 0.0174 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975398 ave 975398 max 975398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975398 Ave neighs/atom = 487.699 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.263651809746, Press = -2.04975781833199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7598.7106 -7598.7106 -7673.0974 -7673.0974 287.88489 287.88489 23956.42 23956.42 1510.245 1510.245 38000 -7597.7263 -7597.7263 -7673.5268 -7673.5268 293.35594 293.35594 23996.584 23996.584 -1665.7764 -1665.7764 Loop time of 36.699 on 1 procs for 1000 steps with 2000 atoms Performance: 2.354 ns/day, 10.194 hours/ns, 27.249 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.412 | 36.412 | 36.412 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10618 | 0.10618 | 0.10618 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.41 Other | | 0.03044 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977358 ave 977358 max 977358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977358 Ave neighs/atom = 488.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266377248615, Press = -1.4767608929678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7597.7263 -7597.7263 -7673.5268 -7673.5268 293.35594 293.35594 23996.584 23996.584 -1665.7764 -1665.7764 39000 -7597.9718 -7597.9718 -7672.5823 -7672.5823 288.75051 288.75051 23965.088 23965.088 979.81194 979.81194 Loop time of 34.1796 on 1 procs for 1000 steps with 2000 atoms Performance: 2.528 ns/day, 9.494 hours/ns, 29.257 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.912 | 33.912 | 33.912 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095828 | 0.095828 | 0.095828 | 0.0 | 0.28 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.15453 | 0.15453 | 0.15453 | 0.0 | 0.45 Other | | 0.01763 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975086 ave 975086 max 975086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975086 Ave neighs/atom = 487.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165673417381, Press = -0.847723268162347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7597.9718 -7597.9718 -7672.5823 -7672.5823 288.75051 288.75051 23965.088 23965.088 979.81194 979.81194 40000 -7597.9307 -7597.9307 -7673.2465 -7673.2465 291.47993 291.47993 23976.011 23976.011 55.995454 55.995454 Loop time of 30.9532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.791 ns/day, 8.598 hours/ns, 32.307 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.71 | 30.71 | 30.71 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.35 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.11841 | 0.11841 | 0.11841 | 0.0 | 0.38 Other | | 0.01745 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977254 ave 977254 max 977254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977254 Ave neighs/atom = 488.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.15190549146, Press = -2.22968840415995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7597.9307 -7597.9307 -7673.2465 -7673.2465 291.47993 291.47993 23976.011 23976.011 55.995454 55.995454 41000 -7594.1112 -7594.1112 -7671.3915 -7671.3915 299.08271 299.08271 23994.542 23994.542 -1103.7873 -1103.7873 Loop time of 36.8731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.343 ns/day, 10.243 hours/ns, 27.120 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.604 | 36.604 | 36.604 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082814 | 0.082814 | 0.082814 | 0.0 | 0.22 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16889 | 0.16889 | 0.16889 | 0.0 | 0.46 Other | | 0.01748 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976390 ave 976390 max 976390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976390 Ave neighs/atom = 488.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109228139005, Press = -1.23394789651112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7594.1112 -7594.1112 -7671.3915 -7671.3915 299.08271 299.08271 23994.542 23994.542 -1103.7873 -1103.7873 42000 -7598.9512 -7598.9512 -7674.0351 -7674.0351 290.58217 290.58217 23957.588 23957.588 1419.2822 1419.2822 Loop time of 36.393 on 1 procs for 1000 steps with 2000 atoms Performance: 2.374 ns/day, 10.109 hours/ns, 27.478 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.055 | 36.055 | 36.055 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097149 | 0.097149 | 0.097149 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.19702 | 0.19702 | 0.19702 | 0.0 | 0.54 Other | | 0.0437 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974658 ave 974658 max 974658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974658 Ave neighs/atom = 487.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121921608765, Press = -0.636089372179586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7598.9512 -7598.9512 -7674.0351 -7674.0351 290.58217 290.58217 23957.588 23957.588 1419.2822 1419.2822 43000 -7597.4019 -7597.4019 -7672.5018 -7672.5018 290.64435 290.64435 24006.533 24006.533 -2304.743 -2304.743 Loop time of 36.7984 on 1 procs for 1000 steps with 2000 atoms Performance: 2.348 ns/day, 10.222 hours/ns, 27.175 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.543 | 36.543 | 36.543 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078382 | 0.078382 | 0.078382 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15956 | 0.15956 | 0.15956 | 0.0 | 0.43 Other | | 0.01715 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978426 ave 978426 max 978426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978426 Ave neighs/atom = 489.213 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.122196000599, Press = -3.42249748985456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7597.4019 -7597.4019 -7672.5018 -7672.5018 290.64435 290.64435 24006.533 24006.533 -2304.743 -2304.743 44000 -7595.5953 -7595.5953 -7673.0448 -7673.0448 299.73756 299.73756 23975.21 23975.21 176.60492 176.60492 Loop time of 36.1969 on 1 procs for 1000 steps with 2000 atoms Performance: 2.387 ns/day, 10.055 hours/ns, 27.627 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.956 | 35.956 | 35.956 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085909 | 0.085909 | 0.085909 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1378 | 0.1378 | 0.1378 | 0.0 | 0.38 Other | | 0.01762 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974172 ave 974172 max 974172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974172 Ave neighs/atom = 487.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.062520282292, Press = 1.42383100673272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7595.5953 -7595.5953 -7673.0448 -7673.0448 299.73756 299.73756 23975.21 23975.21 176.60492 176.60492 45000 -7595.3626 -7595.3626 -7672.4661 -7672.4661 298.39858 298.39858 23963.973 23963.973 1247.8115 1247.8115 Loop time of 36.7395 on 1 procs for 1000 steps with 2000 atoms Performance: 2.352 ns/day, 10.205 hours/ns, 27.219 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.483 | 36.483 | 36.483 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068782 | 0.068782 | 0.068782 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17039 | 0.17039 | 0.17039 | 0.0 | 0.46 Other | | 0.01759 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976224 ave 976224 max 976224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976224 Ave neighs/atom = 488.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.024794307894, Press = -2.28082779519604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7595.3626 -7595.3626 -7672.4661 -7672.4661 298.39858 298.39858 23963.973 23963.973 1247.8115 1247.8115 46000 -7600.6536 -7600.6536 -7675.1832 -7675.1832 288.43714 288.43714 23988.737 23988.737 -1386.0424 -1386.0424 Loop time of 36.8517 on 1 procs for 1000 steps with 2000 atoms Performance: 2.345 ns/day, 10.237 hours/ns, 27.136 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.555 | 36.555 | 36.555 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.33 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.41 Other | | 0.02359 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977440 ave 977440 max 977440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977440 Ave neighs/atom = 488.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.997428922874, Press = -0.579237500112358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7600.6536 -7600.6536 -7675.1832 -7675.1832 288.43714 288.43714 23988.737 23988.737 -1386.0424 -1386.0424 47000 -7596.186 -7596.186 -7672.8057 -7672.8057 296.52609 296.52609 23959.371 23959.371 1495.1084 1495.1084 Loop time of 35.7063 on 1 procs for 1000 steps with 2000 atoms Performance: 2.420 ns/day, 9.918 hours/ns, 28.006 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.418 | 35.418 | 35.418 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081235 | 0.081235 | 0.081235 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19017 | 0.19017 | 0.19017 | 0.0 | 0.53 Other | | 0.0173 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975160 ave 975160 max 975160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975160 Ave neighs/atom = 487.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.9619968069, Press = -0.993097737419816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7596.186 -7596.186 -7672.8057 -7672.8057 296.52609 296.52609 23959.371 23959.371 1495.1084 1495.1084 48000 -7602.4302 -7602.4302 -7675.239 -7675.239 281.77756 281.77756 23991.31 23991.31 -1641.166 -1641.166 Loop time of 27.8054 on 1 procs for 1000 steps with 2000 atoms Performance: 3.107 ns/day, 7.724 hours/ns, 35.964 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.598 | 27.598 | 27.598 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070728 | 0.070728 | 0.070728 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.43 Other | | 0.0178 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977338 ave 977338 max 977338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977338 Ave neighs/atom = 488.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918634540639, Press = -1.74347104456455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7602.4302 -7602.4302 -7675.239 -7675.239 281.77756 281.77756 23991.31 23991.31 -1641.166 -1641.166 49000 -7596.1736 -7596.1736 -7671.1249 -7671.1249 290.06917 290.06917 23963.326 23963.326 1486.0502 1486.0502 Loop time of 27.3915 on 1 procs for 1000 steps with 2000 atoms Performance: 3.154 ns/day, 7.609 hours/ns, 36.508 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.159 | 27.159 | 27.159 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082536 | 0.082536 | 0.082536 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13208 | 0.13208 | 0.13208 | 0.0 | 0.48 Other | | 0.0177 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975448 ave 975448 max 975448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975448 Ave neighs/atom = 487.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.872104501893, Press = 0.162171101048412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7596.1736 -7596.1736 -7671.1249 -7671.1249 290.06917 290.06917 23963.326 23963.326 1486.0502 1486.0502 50000 -7601.4532 -7601.4532 -7675.6795 -7675.6795 287.26375 287.26375 23968.644 23968.644 193.8135 193.8135 Loop time of 27.302 on 1 procs for 1000 steps with 2000 atoms Performance: 3.165 ns/day, 7.584 hours/ns, 36.627 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.088 | 27.088 | 27.088 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080724 | 0.080724 | 0.080724 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11615 | 0.11615 | 0.11615 | 0.0 | 0.43 Other | | 0.01732 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977122 ave 977122 max 977122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977122 Ave neighs/atom = 488.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.841961469347, Press = -2.72872861602515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7601.4532 -7601.4532 -7675.6795 -7675.6795 287.26375 287.26375 23968.644 23968.644 193.8135 193.8135 51000 -7594.9815 -7594.9815 -7671.4867 -7671.4867 296.08286 296.08286 23997.493 23997.493 -1347.8729 -1347.8729 Loop time of 26.1424 on 1 procs for 1000 steps with 2000 atoms Performance: 3.305 ns/day, 7.262 hours/ns, 38.252 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.939 | 25.939 | 25.939 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068727 | 0.068727 | 0.068727 | 0.0 | 0.26 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11772 | 0.11772 | 0.11772 | 0.0 | 0.45 Other | | 0.0173 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976484 ave 976484 max 976484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976484 Ave neighs/atom = 488.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.808147604361, Press = 0.390058294003831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7594.9815 -7594.9815 -7671.4867 -7671.4867 296.08286 296.08286 23997.493 23997.493 -1347.8729 -1347.8729 52000 -7596.9081 -7596.9081 -7673.8118 -7673.8118 297.6253 297.6253 23954.65 23954.65 1759.5563 1759.5563 Loop time of 26.6827 on 1 procs for 1000 steps with 2000 atoms Performance: 3.238 ns/day, 7.412 hours/ns, 37.478 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.476 | 26.476 | 26.476 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069529 | 0.069529 | 0.069529 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11948 | 0.11948 | 0.11948 | 0.0 | 0.45 Other | | 0.01788 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975010 ave 975010 max 975010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975010 Ave neighs/atom = 487.505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.803965317926, Press = -1.85251549428974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7596.9081 -7596.9081 -7673.8118 -7673.8118 297.6253 297.6253 23954.65 23954.65 1759.5563 1759.5563 53000 -7595.2403 -7595.2403 -7672.0201 -7672.0201 297.14546 297.14546 24010.553 24010.553 -2493.6486 -2493.6486 Loop time of 25.9711 on 1 procs for 1000 steps with 2000 atoms Performance: 3.327 ns/day, 7.214 hours/ns, 38.504 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.769 | 25.769 | 25.769 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067833 | 0.067833 | 0.067833 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11681 | 0.11681 | 0.11681 | 0.0 | 0.45 Other | | 0.01733 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978008 ave 978008 max 978008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978008 Ave neighs/atom = 489.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.821772647483, Press = -0.637350685040962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7595.2403 -7595.2403 -7672.0201 -7672.0201 297.14546 297.14546 24010.553 24010.553 -2493.6486 -2493.6486 54000 -7597.8997 -7597.8997 -7673.6841 -7673.6841 293.29362 293.29362 23950.324 23950.324 2078.3489 2078.3489 Loop time of 26.4321 on 1 procs for 1000 steps with 2000 atoms Performance: 3.269 ns/day, 7.342 hours/ns, 37.833 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.227 | 26.227 | 26.227 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069305 | 0.069305 | 0.069305 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11788 | 0.11788 | 0.11788 | 0.0 | 0.45 Other | | 0.01745 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973002 ave 973002 max 973002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973002 Ave neighs/atom = 486.501 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.823807656695, Press = -0.629816180974259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7597.8997 -7597.8997 -7673.6841 -7673.6841 293.29362 293.29362 23950.324 23950.324 2078.3489 2078.3489 55000 -7599.0648 -7599.0648 -7673.4268 -7673.4268 287.78862 287.78862 23985.352 23985.352 -801.43614 -801.43614 Loop time of 27.7649 on 1 procs for 1000 steps with 2000 atoms Performance: 3.112 ns/day, 7.712 hours/ns, 36.017 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.548 | 27.548 | 27.548 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073456 | 0.073456 | 0.073456 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12478 | 0.12478 | 0.12478 | 0.0 | 0.45 Other | | 0.01902 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978344 ave 978344 max 978344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978344 Ave neighs/atom = 489.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.8080155086, Press = -1.35685942720285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7599.0648 -7599.0648 -7673.4268 -7673.4268 287.78862 287.78862 23985.352 23985.352 -801.43614 -801.43614 56000 -7594.8763 -7594.8763 -7671.9887 -7671.9887 298.43287 298.43287 23978.693 23978.693 8.4236692 8.4236692 Loop time of 27.6703 on 1 procs for 1000 steps with 2000 atoms Performance: 3.122 ns/day, 7.686 hours/ns, 36.140 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.451 | 27.451 | 27.451 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07387 | 0.07387 | 0.07387 | 0.0 | 0.27 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.12577 | 0.12577 | 0.12577 | 0.0 | 0.45 Other | | 0.0195 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975312 ave 975312 max 975312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975312 Ave neighs/atom = 487.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.772063681724, Press = -0.604486039195421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7594.8763 -7594.8763 -7671.9887 -7671.9887 298.43287 298.43287 23978.693 23978.693 8.4236692 8.4236692 57000 -7599.9879 -7599.9879 -7674.4245 -7674.4245 288.07725 288.07725 23968.194 23968.194 336.14684 336.14684 Loop time of 27.4666 on 1 procs for 1000 steps with 2000 atoms Performance: 3.146 ns/day, 7.630 hours/ns, 36.408 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.254 | 27.254 | 27.254 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070747 | 0.070747 | 0.070747 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12354 | 0.12354 | 0.12354 | 0.0 | 0.45 Other | | 0.01847 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975684 ave 975684 max 975684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975684 Ave neighs/atom = 487.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.752803225197, Press = -1.08312276197516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7599.9879 -7599.9879 -7674.4245 -7674.4245 288.07725 288.07725 23968.194 23968.194 336.14684 336.14684 58000 -7595.7484 -7595.7484 -7669.2159 -7669.2159 284.32679 284.32679 24007.16 24007.16 -1867.5103 -1867.5103 Loop time of 27.5699 on 1 procs for 1000 steps with 2000 atoms Performance: 3.134 ns/day, 7.658 hours/ns, 36.271 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.359 | 27.359 | 27.359 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070748 | 0.070748 | 0.070748 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12191 | 0.12191 | 0.12191 | 0.0 | 0.44 Other | | 0.01822 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976660 ave 976660 max 976660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976660 Ave neighs/atom = 488.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.770988992954, Press = -1.058334815111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7595.7484 -7595.7484 -7669.2159 -7669.2159 284.32679 284.32679 24007.16 24007.16 -1867.5103 -1867.5103 59000 -7593.0627 -7593.0627 -7670.1435 -7670.1435 298.3106 298.3106 23949.511 23949.511 2828.9794 2828.9794 Loop time of 27.7202 on 1 procs for 1000 steps with 2000 atoms Performance: 3.117 ns/day, 7.700 hours/ns, 36.075 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.508 | 27.508 | 27.508 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071578 | 0.071578 | 0.071578 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.44 Other | | 0.01915 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974178 ave 974178 max 974178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974178 Ave neighs/atom = 487.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.793720824393, Press = -0.120442776558466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7593.0627 -7593.0627 -7670.1435 -7670.1435 298.3106 298.3106 23949.511 23949.511 2828.9794 2828.9794 60000 -7597.6207 -7597.6207 -7672.0849 -7672.0849 288.18435 288.18435 24001.738 24001.738 -1909.8564 -1909.8564 Loop time of 27.8834 on 1 procs for 1000 steps with 2000 atoms Performance: 3.099 ns/day, 7.745 hours/ns, 35.864 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.669 | 27.669 | 27.669 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073318 | 0.073318 | 0.073318 | 0.0 | 0.26 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.12323 | 0.12323 | 0.12323 | 0.0 | 0.44 Other | | 0.0182 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977842 ave 977842 max 977842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977842 Ave neighs/atom = 488.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.842419247381, Press = -2.17935021089145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7597.6207 -7597.6207 -7672.0849 -7672.0849 288.18435 288.18435 24001.738 24001.738 -1909.8564 -1909.8564 61000 -7591.6596 -7591.6596 -7671.0254 -7671.0254 307.15409 307.15409 23983.038 23983.038 -35.439629 -35.439629 Loop time of 26.9597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.205 ns/day, 7.489 hours/ns, 37.092 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.733 | 26.733 | 26.733 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071038 | 0.071038 | 0.071038 | 0.0 | 0.26 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13602 | 0.13602 | 0.13602 | 0.0 | 0.50 Other | | 0.01967 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974028 ave 974028 max 974028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974028 Ave neighs/atom = 487.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.893565559056, Press = 0.151903706263453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7591.6596 -7591.6596 -7671.0254 -7671.0254 307.15409 307.15409 23983.038 23983.038 -35.439629 -35.439629 62000 -7596.2544 -7596.2544 -7670.3802 -7670.3802 286.87455 286.87455 23969.831 23969.831 897.24419 897.24419 Loop time of 27.4894 on 1 procs for 1000 steps with 2000 atoms Performance: 3.143 ns/day, 7.636 hours/ns, 36.378 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.276 | 27.276 | 27.276 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072354 | 0.072354 | 0.072354 | 0.0 | 0.26 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.12284 | 0.12284 | 0.12284 | 0.0 | 0.45 Other | | 0.01812 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975912 ave 975912 max 975912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975912 Ave neighs/atom = 487.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918692508936, Press = -1.26188574190484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7596.2544 -7596.2544 -7670.3802 -7670.3802 286.87455 286.87455 23969.831 23969.831 897.24419 897.24419 63000 -7598.5634 -7598.5634 -7674.1549 -7674.1549 292.54702 292.54702 23981.995 23981.995 -526.77849 -526.77849 Loop time of 27.073 on 1 procs for 1000 steps with 2000 atoms Performance: 3.191 ns/day, 7.520 hours/ns, 36.937 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.86 | 26.86 | 26.86 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073785 | 0.073785 | 0.073785 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.45 Other | | 0.01735 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976226 ave 976226 max 976226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976226 Ave neighs/atom = 488.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.930377346758, Press = -0.551693878270602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7598.5634 -7598.5634 -7674.1549 -7674.1549 292.54702 292.54702 23981.995 23981.995 -526.77849 -526.77849 64000 -7595.6668 -7595.6668 -7672.4087 -7672.4087 296.99918 296.99918 23965.118 23965.118 1146.0284 1146.0284 Loop time of 27.4013 on 1 procs for 1000 steps with 2000 atoms Performance: 3.153 ns/day, 7.611 hours/ns, 36.495 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.189 | 27.189 | 27.189 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070828 | 0.070828 | 0.070828 | 0.0 | 0.26 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.45 Other | | 0.0179 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975718 ave 975718 max 975718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975718 Ave neighs/atom = 487.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913036053068, Press = -0.9200724199023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7595.6668 -7595.6668 -7672.4087 -7672.4087 296.99918 296.99918 23965.118 23965.118 1146.0284 1146.0284 65000 -7598.3773 -7598.3773 -7673.6018 -7673.6018 291.12662 291.12662 24012.197 24012.197 -3023.5869 -3023.5869 Loop time of 27.2154 on 1 procs for 1000 steps with 2000 atoms Performance: 3.175 ns/day, 7.560 hours/ns, 36.744 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.007 | 27.007 | 27.007 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069356 | 0.069356 | 0.069356 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.44 Other | | 0.01779 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977188 ave 977188 max 977188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977188 Ave neighs/atom = 488.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918357981651, Press = -0.929172852716557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7598.3773 -7598.3773 -7673.6018 -7673.6018 291.12662 291.12662 24012.197 24012.197 -3023.5869 -3023.5869 66000 -7596.9221 -7596.9221 -7672.4654 -7672.4654 292.3601 292.3601 23937.664 23937.664 3261.7713 3261.7713 Loop time of 27.5061 on 1 procs for 1000 steps with 2000 atoms Performance: 3.141 ns/day, 7.641 hours/ns, 36.356 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.295 | 27.295 | 27.295 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070396 | 0.070396 | 0.070396 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.44 Other | | 0.01868 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972704 ave 972704 max 972704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972704 Ave neighs/atom = 486.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.931510899294, Press = 0.218302670199675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7596.9221 -7596.9221 -7672.4654 -7672.4654 292.3601 292.3601 23937.664 23937.664 3261.7713 3261.7713 67000 -7595.9501 -7595.9501 -7670.7903 -7670.7903 289.63919 289.63919 23991.36 23991.36 -811.52471 -811.52471 Loop time of 27.8292 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.730 hours/ns, 35.934 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.614 | 27.614 | 27.614 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072171 | 0.072171 | 0.072171 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12471 | 0.12471 | 0.12471 | 0.0 | 0.45 Other | | 0.01806 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979320 ave 979320 max 979320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979320 Ave neighs/atom = 489.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.905275903736, Press = -1.74779424499272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7595.9501 -7595.9501 -7670.7903 -7670.7903 289.63919 289.63919 23991.36 23991.36 -811.52471 -811.52471 68000 -7596.8683 -7596.8683 -7672.8811 -7672.8811 294.17768 294.17768 23987.152 23987.152 -723.18661 -723.18661 Loop time of 27.2139 on 1 procs for 1000 steps with 2000 atoms Performance: 3.175 ns/day, 7.559 hours/ns, 36.746 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.007 | 27.007 | 27.007 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069516 | 0.069516 | 0.069516 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.44 Other | | 0.01839 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975406 ave 975406 max 975406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975406 Ave neighs/atom = 487.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.910859256083, Press = -0.217116164216213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7596.8683 -7596.8683 -7672.8811 -7672.8811 294.17768 294.17768 23987.152 23987.152 -723.18661 -723.18661 69000 -7594.5663 -7594.5663 -7671.1582 -7671.1582 296.41874 296.41874 23973.089 23973.089 666.11069 666.11069 Loop time of 28.0843 on 1 procs for 1000 steps with 2000 atoms Performance: 3.076 ns/day, 7.801 hours/ns, 35.607 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.866 | 27.866 | 27.866 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071081 | 0.071081 | 0.071081 | 0.0 | 0.25 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.12915 | 0.12915 | 0.12915 | 0.0 | 0.46 Other | | 0.01836 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976112 ave 976112 max 976112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976112 Ave neighs/atom = 488.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.958972992644, Press = -1.17742758951856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7594.5663 -7594.5663 -7671.1582 -7671.1582 296.41874 296.41874 23973.089 23973.089 666.11069 666.11069 70000 -7598.819 -7598.819 -7673.0621 -7673.0621 287.32842 287.32842 23984.854 23984.854 -738.70742 -738.70742 Loop time of 27.4497 on 1 procs for 1000 steps with 2000 atoms Performance: 3.148 ns/day, 7.625 hours/ns, 36.430 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.233 | 27.233 | 27.233 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070936 | 0.070936 | 0.070936 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12723 | 0.12723 | 0.12723 | 0.0 | 0.46 Other | | 0.01807 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975810 ave 975810 max 975810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975810 Ave neighs/atom = 487.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.967150558652, Press = -0.741714631271435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7598.819 -7598.819 -7673.0621 -7673.0621 287.32842 287.32842 23984.854 23984.854 -738.70742 -738.70742 71000 -7597.0636 -7597.0636 -7672.92 -7672.92 293.57225 293.57225 23978.769 23978.769 -56.00086 -56.00086 Loop time of 28.1355 on 1 procs for 1000 steps with 2000 atoms Performance: 3.071 ns/day, 7.815 hours/ns, 35.542 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.92 | 27.92 | 27.92 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072407 | 0.072407 | 0.072407 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12489 | 0.12489 | 0.12489 | 0.0 | 0.44 Other | | 0.018 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975856 ave 975856 max 975856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975856 Ave neighs/atom = 487.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.995059736395, Press = -0.650590959108153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7597.0636 -7597.0636 -7672.92 -7672.92 293.57225 293.57225 23978.769 23978.769 -56.00086 -56.00086 72000 -7598.5153 -7598.5153 -7673.4114 -7673.4114 289.8554 289.8554 23966.928 23966.928 694.42633 694.42633 Loop time of 27.744 on 1 procs for 1000 steps with 2000 atoms Performance: 3.114 ns/day, 7.707 hours/ns, 36.044 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.53 | 27.53 | 27.53 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071311 | 0.071311 | 0.071311 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12392 | 0.12392 | 0.12392 | 0.0 | 0.45 Other | | 0.01831 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976216 ave 976216 max 976216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976216 Ave neighs/atom = 488.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.029062844566, Press = -0.796410993800759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7598.5153 -7598.5153 -7673.4114 -7673.4114 289.8554 289.8554 23966.928 23966.928 694.42633 694.42633 73000 -7596.6098 -7596.6098 -7672.101 -7672.101 292.15878 292.15878 23989.893 23989.893 -830.61539 -830.61539 Loop time of 27.7958 on 1 procs for 1000 steps with 2000 atoms Performance: 3.108 ns/day, 7.721 hours/ns, 35.977 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.578 | 27.578 | 27.578 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074134 | 0.074134 | 0.074134 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1252 | 0.1252 | 0.1252 | 0.0 | 0.45 Other | | 0.01816 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977008 ave 977008 max 977008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977008 Ave neighs/atom = 488.504 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.044816676719, Press = -0.730566206553591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7596.6098 -7596.6098 -7672.101 -7672.101 292.15878 292.15878 23989.893 23989.893 -830.61539 -830.61539 74000 -7598.7651 -7598.7651 -7674.1313 -7674.1313 291.67519 291.67519 23949.695 23949.695 2004.3623 2004.3623 Loop time of 27.9052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.096 ns/day, 7.751 hours/ns, 35.836 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.692 | 27.692 | 27.692 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071748 | 0.071748 | 0.071748 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12249 | 0.12249 | 0.12249 | 0.0 | 0.44 Other | | 0.01928 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975176 ave 975176 max 975176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975176 Ave neighs/atom = 487.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.041016516573, Press = -0.509737238020526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7598.7651 -7598.7651 -7674.1313 -7674.1313 291.67519 291.67519 23949.695 23949.695 2004.3623 2004.3623 75000 -7595.3095 -7595.3095 -7672.2851 -7672.2851 297.90367 297.90367 24009.719 24009.719 -2451.5567 -2451.5567 Loop time of 27.5734 on 1 procs for 1000 steps with 2000 atoms Performance: 3.133 ns/day, 7.659 hours/ns, 36.267 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.362 | 27.362 | 27.362 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072714 | 0.072714 | 0.072714 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.44 Other | | 0.01804 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978706 ave 978706 max 978706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978706 Ave neighs/atom = 489.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.024336123712, Press = -1.80455439392353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7595.3095 -7595.3095 -7672.2851 -7672.2851 297.90367 297.90367 24009.719 24009.719 -2451.5567 -2451.5567 76000 -7594.1082 -7594.1082 -7671.7263 -7671.7263 300.39009 300.39009 23981.94 23981.94 -171.71268 -171.71268 Loop time of 27.3591 on 1 procs for 1000 steps with 2000 atoms Performance: 3.158 ns/day, 7.600 hours/ns, 36.551 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.147 | 27.147 | 27.147 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070777 | 0.070777 | 0.070777 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12354 | 0.12354 | 0.12354 | 0.0 | 0.45 Other | | 0.0179 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972778 ave 972778 max 972778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972778 Ave neighs/atom = 486.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23977.929376796 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0