# 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 ${latticeconst_converted} lattice bcc 2.87554353475571 Lattice spacing in x,y,z = 2.87554 2.87554 2.87554 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7554 28.7554 28.7554) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000639915 secs variable mass_converted equal 51.9961*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 -7678.2884 -7678.2884 -7748.8679 -7748.8679 273.15 273.15 23777.152 23777.152 3170.6196 3170.6196 1000 -7608.3035 -7608.3035 -7675.2121 -7675.2121 258.94302 258.94302 23934.829 23934.829 2777.3026 2777.3026 Loop time of 44.6998 on 1 procs for 1000 steps with 2000 atoms Performance: 1.933 ns/day, 12.417 hours/ns, 22.371 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.314 | 44.314 | 44.314 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.27 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.23084 | 0.23084 | 0.23084 | 0.0 | 0.52 Other | | 0.03556 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7608.3035 -7608.3035 -7675.2121 -7675.2121 258.94302 258.94302 23934.829 23934.829 2777.3026 2777.3026 2000 -7604.9844 -7604.9844 -7677.2104 -7677.2104 279.52201 279.52201 23974.205 23974.205 -644.51492 -644.51492 Loop time of 41.8189 on 1 procs for 1000 steps with 2000 atoms Performance: 2.066 ns/day, 11.616 hours/ns, 23.913 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.488 | 41.488 | 41.488 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 0.27 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.2005 | 0.2005 | 0.2005 | 0.0 | 0.48 Other | | 0.01754 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979440 ave 979440 max 979440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979440 Ave neighs/atom = 489.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7604.9844 -7604.9844 -7677.2104 -7677.2104 279.52201 279.52201 23974.205 23974.205 -644.51492 -644.51492 3000 -7609.8915 -7609.8915 -7678.3638 -7678.3638 264.99485 264.99485 23977.139 23977.139 -1177.9129 -1177.9129 Loop time of 41.7073 on 1 procs for 1000 steps with 2000 atoms Performance: 2.072 ns/day, 11.585 hours/ns, 23.977 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.464 | 41.464 | 41.464 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082488 | 0.082488 | 0.082488 | 0.0 | 0.20 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.14368 | 0.14368 | 0.14368 | 0.0 | 0.34 Other | | 0.01739 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975944 ave 975944 max 975944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975944 Ave neighs/atom = 487.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7609.8915 -7609.8915 -7678.3638 -7678.3638 264.99485 264.99485 23977.139 23977.139 -1177.9129 -1177.9129 4000 -7604.8008 -7604.8008 -7676.15 -7676.15 276.12894 276.12894 23981.412 23981.412 -1011.3592 -1011.3592 Loop time of 41.0917 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.414 hours/ns, 24.336 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.747 | 40.747 | 40.747 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 0.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14566 | 0.14566 | 0.14566 | 0.0 | 0.35 Other | | 0.08545 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975878 ave 975878 max 975878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975878 Ave neighs/atom = 487.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7604.8008 -7604.8008 -7676.15 -7676.15 276.12894 276.12894 23981.412 23981.412 -1011.3592 -1011.3592 5000 -7608.9234 -7608.9234 -7677.9224 -7677.9224 267.03319 267.03319 23947.625 23947.625 1190.4784 1190.4784 Loop time of 50.2456 on 1 procs for 1000 steps with 2000 atoms Performance: 1.720 ns/day, 13.957 hours/ns, 19.902 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.864 | 49.864 | 49.864 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.22 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.18836 | 0.18836 | 0.18836 | 0.0 | 0.37 Other | | 0.08461 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976316 ave 976316 max 976316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976316 Ave neighs/atom = 488.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 269.089073138505, Press = 584.917110475114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7608.9234 -7608.9234 -7677.9224 -7677.9224 267.03319 267.03319 23947.625 23947.625 1190.4784 1190.4784 6000 -7609.4817 -7609.4817 -7679.5497 -7679.5497 271.17044 271.17044 23906.415 23906.415 4357.406 4357.406 Loop time of 40.8672 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.352 hours/ns, 24.469 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.533 | 40.533 | 40.533 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12507 | 0.12507 | 0.12507 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18606 | 0.18606 | 0.18606 | 0.0 | 0.46 Other | | 0.02352 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978262 ave 978262 max 978262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978262 Ave neighs/atom = 489.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.977830534144, Press = 5.97822432911541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7609.4817 -7609.4817 -7679.5497 -7679.5497 271.17044 271.17044 23906.415 23906.415 4357.406 4357.406 7000 -7606.7586 -7606.7586 -7676.8977 -7676.8977 271.44558 271.44558 23949.17 23949.17 1452.6178 1452.6178 Loop time of 43.8109 on 1 procs for 1000 steps with 2000 atoms Performance: 1.972 ns/day, 12.170 hours/ns, 22.825 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.533 | 43.533 | 43.533 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080249 | 0.080249 | 0.080249 | 0.0 | 0.18 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.17936 | 0.17936 | 0.17936 | 0.0 | 0.41 Other | | 0.01868 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 981540 ave 981540 max 981540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981540 Ave neighs/atom = 490.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.80647395336, Press = -23.3097332987889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7606.7586 -7606.7586 -7676.8977 -7676.8977 271.44558 271.44558 23949.17 23949.17 1452.6178 1452.6178 8000 -7609.8822 -7609.8822 -7678.2214 -7678.2214 264.4797 264.4797 23974.815 23974.815 -1048.9626 -1048.9626 Loop time of 37.7347 on 1 procs for 1000 steps with 2000 atoms Performance: 2.290 ns/day, 10.482 hours/ns, 26.501 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.479 | 37.479 | 37.479 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082137 | 0.082137 | 0.082137 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15604 | 0.15604 | 0.15604 | 0.0 | 0.41 Other | | 0.0171 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977332 ave 977332 max 977332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977332 Ave neighs/atom = 488.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.040832137165, Press = -2.20323781882272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7609.8822 -7609.8822 -7678.2214 -7678.2214 264.4797 264.4797 23974.815 23974.815 -1048.9626 -1048.9626 9000 -7606.632 -7606.632 -7678.1685 -7678.1685 276.85359 276.85359 23981.663 23981.663 -1405.4556 -1405.4556 Loop time of 45.1435 on 1 procs for 1000 steps with 2000 atoms Performance: 1.914 ns/day, 12.540 hours/ns, 22.152 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.854 | 44.854 | 44.854 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082957 | 0.082957 | 0.082957 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17577 | 0.17577 | 0.17577 | 0.0 | 0.39 Other | | 0.03027 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975956 ave 975956 max 975956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975956 Ave neighs/atom = 487.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.923363147511, Press = 8.73525219481165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7606.632 -7606.632 -7678.1685 -7678.1685 276.85359 276.85359 23981.663 23981.663 -1405.4556 -1405.4556 10000 -7604.4818 -7604.4818 -7677.1335 -7677.1335 281.16945 281.16945 23958.83 23958.83 720.63475 720.63475 Loop time of 47.4726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.820 ns/day, 13.187 hours/ns, 21.065 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.129 | 47.129 | 47.129 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090677 | 0.090677 | 0.090677 | 0.0 | 0.19 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.21707 | 0.21707 | 0.21707 | 0.0 | 0.46 Other | | 0.03582 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975352 ave 975352 max 975352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975352 Ave neighs/atom = 487.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.117789381049, Press = 10.5597006848806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7604.4818 -7604.4818 -7677.1335 -7677.1335 281.16945 281.16945 23958.83 23958.83 720.63475 720.63475 11000 -7606.3727 -7606.3727 -7677.5177 -7677.5177 275.3388 275.3388 23925.608 23925.608 3229.6898 3229.6898 Loop time of 37.3022 on 1 procs for 1000 steps with 2000 atoms Performance: 2.316 ns/day, 10.362 hours/ns, 26.808 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.058 | 37.058 | 37.058 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069642 | 0.069642 | 0.069642 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15703 | 0.15703 | 0.15703 | 0.0 | 0.42 Other | | 0.01783 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978020 ave 978020 max 978020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978020 Ave neighs/atom = 489.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.40368463881, Press = 3.86881624364219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7606.3727 -7606.3727 -7677.5177 -7677.5177 275.3388 275.3388 23925.608 23925.608 3229.6898 3229.6898 12000 -7608.5397 -7608.5397 -7678.9451 -7678.9451 272.47636 272.47636 23930.681 23930.681 2564.7334 2564.7334 Loop time of 34.8918 on 1 procs for 1000 steps with 2000 atoms Performance: 2.476 ns/day, 9.692 hours/ns, 28.660 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.672 | 34.672 | 34.672 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069303 | 0.069303 | 0.069303 | 0.0 | 0.20 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13293 | 0.13293 | 0.13293 | 0.0 | 0.38 Other | | 0.01761 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980058 ave 980058 max 980058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980058 Ave neighs/atom = 490.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.493738567996, Press = -9.42008704943509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7608.5397 -7608.5397 -7678.9451 -7678.9451 272.47636 272.47636 23930.681 23930.681 2564.7334 2564.7334 13000 -7604.925 -7604.925 -7675.5541 -7675.5541 273.34215 273.34215 23987.459 23987.459 -1367.6746 -1367.6746 Loop time of 34.9161 on 1 procs for 1000 steps with 2000 atoms Performance: 2.475 ns/day, 9.699 hours/ns, 28.640 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.669 | 34.669 | 34.669 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082715 | 0.082715 | 0.082715 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14681 | 0.14681 | 0.14681 | 0.0 | 0.42 Other | | 0.01757 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979618 ave 979618 max 979618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979618 Ave neighs/atom = 489.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.660370004355, Press = -6.03983277684832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7604.925 -7604.925 -7675.5541 -7675.5541 273.34215 273.34215 23987.459 23987.459 -1367.6746 -1367.6746 14000 -7607.2677 -7607.2677 -7677.1127 -7677.1127 270.30752 270.30752 23984.377 23984.377 -1546.4575 -1546.4575 Loop time of 36.0167 on 1 procs for 1000 steps with 2000 atoms Performance: 2.399 ns/day, 10.005 hours/ns, 27.765 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.743 | 35.743 | 35.743 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094651 | 0.094651 | 0.094651 | 0.0 | 0.26 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16162 | 0.16162 | 0.16162 | 0.0 | 0.45 Other | | 0.01714 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975076 ave 975076 max 975076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975076 Ave neighs/atom = 487.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.663739638357, Press = 1.33969387208593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7607.2677 -7607.2677 -7677.1127 -7677.1127 270.30752 270.30752 23984.377 23984.377 -1546.4575 -1546.4575 15000 -7609.3459 -7609.3459 -7678.2997 -7678.2997 266.85826 266.85826 23969.699 23969.699 -654.04309 -654.04309 Loop time of 36.0891 on 1 procs for 1000 steps with 2000 atoms Performance: 2.394 ns/day, 10.025 hours/ns, 27.709 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.867 | 35.867 | 35.867 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068632 | 0.068632 | 0.068632 | 0.0 | 0.19 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13558 | 0.13558 | 0.13558 | 0.0 | 0.38 Other | | 0.01745 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975536 ave 975536 max 975536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975536 Ave neighs/atom = 487.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.668148557068, Press = 4.07721481478242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7609.3459 -7609.3459 -7678.2997 -7678.2997 266.85826 266.85826 23969.699 23969.699 -654.04309 -654.04309 16000 -7605.592 -7605.592 -7675.3964 -7675.3964 270.15038 270.15038 23956.611 23956.611 1072.2937 1072.2937 Loop time of 36.0075 on 1 procs for 1000 steps with 2000 atoms Performance: 2.400 ns/day, 10.002 hours/ns, 27.772 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.76 | 35.76 | 35.76 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11729 | 0.11729 | 0.11729 | 0.0 | 0.33 Other | | 0.01735 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976210 ave 976210 max 976210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976210 Ave neighs/atom = 488.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.513083802267, Press = 2.95555092408277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7605.592 -7605.592 -7675.3964 -7675.3964 270.15038 270.15038 23956.611 23956.611 1072.2937 1072.2937 17000 -7607.2711 -7607.2711 -7679.2449 -7679.2449 278.54621 278.54621 23921.506 23921.506 3260.3899 3260.3899 Loop time of 33.4383 on 1 procs for 1000 steps with 2000 atoms Performance: 2.584 ns/day, 9.288 hours/ns, 29.906 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.191 | 33.191 | 33.191 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069966 | 0.069966 | 0.069966 | 0.0 | 0.21 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15984 | 0.15984 | 0.15984 | 0.0 | 0.48 Other | | 0.01747 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977800 ave 977800 max 977800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977800 Ave neighs/atom = 488.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.552417767676, Press = 0.741923418526426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7607.2711 -7607.2711 -7679.2449 -7679.2449 278.54621 278.54621 23921.506 23921.506 3260.3899 3260.3899 18000 -7607.8188 -7607.8188 -7679.9009 -7679.9009 278.96518 278.96518 23941.578 23941.578 1553.4626 1553.4626 Loop time of 36.159 on 1 procs for 1000 steps with 2000 atoms Performance: 2.389 ns/day, 10.044 hours/ns, 27.656 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.882 | 35.882 | 35.882 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10447 | 0.10447 | 0.10447 | 0.0 | 0.29 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.14221 | 0.14221 | 0.14221 | 0.0 | 0.39 Other | | 0.03014 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979950 ave 979950 max 979950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979950 Ave neighs/atom = 489.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.745556084808, Press = -4.34931983543958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7607.8188 -7607.8188 -7679.9009 -7679.9009 278.96518 278.96518 23941.578 23941.578 1553.4626 1553.4626 19000 -7605.506 -7605.506 -7677.9946 -7677.9946 280.53851 280.53851 23980.258 23980.258 -1267.7221 -1267.7221 Loop time of 35.1189 on 1 procs for 1000 steps with 2000 atoms Performance: 2.460 ns/day, 9.755 hours/ns, 28.475 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.796 | 34.796 | 34.796 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099355 | 0.099355 | 0.099355 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20579 | 0.20579 | 0.20579 | 0.0 | 0.59 Other | | 0.01771 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978734 ave 978734 max 978734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978734 Ave neighs/atom = 489.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.72356504145, Press = -1.96029991111605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7605.506 -7605.506 -7677.9946 -7677.9946 280.53851 280.53851 23980.258 23980.258 -1267.7221 -1267.7221 20000 -7606.213 -7606.213 -7676.0335 -7676.0335 270.21283 270.21283 23986.604 23986.604 -1624.194 -1624.194 Loop time of 38.5411 on 1 procs for 1000 steps with 2000 atoms Performance: 2.242 ns/day, 10.706 hours/ns, 25.946 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.191 | 38.191 | 38.191 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088629 | 0.088629 | 0.088629 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24404 | 0.24404 | 0.24404 | 0.0 | 0.63 Other | | 0.01743 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975708 ave 975708 max 975708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975708 Ave neighs/atom = 487.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.672110007141, Press = 1.05271683466302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7606.213 -7606.213 -7676.0335 -7676.0335 270.21283 270.21283 23986.604 23986.604 -1624.194 -1624.194 21000 -7606.6522 -7606.6522 -7677.3768 -7677.3768 273.7115 273.7115 23974.967 23974.967 -722.20221 -722.20221 Loop time of 34.7552 on 1 procs for 1000 steps with 2000 atoms Performance: 2.486 ns/day, 9.654 hours/ns, 28.773 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.489 | 34.489 | 34.489 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087238 | 0.087238 | 0.087238 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16146 | 0.16146 | 0.16146 | 0.0 | 0.46 Other | | 0.01747 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974340 ave 974340 max 974340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974340 Ave neighs/atom = 487.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.819022296128, Press = 2.48998367789028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7606.6522 -7606.6522 -7677.3768 -7677.3768 273.7115 273.7115 23974.967 23974.967 -722.20221 -722.20221 22000 -7606.7057 -7606.7057 -7679.0558 -7679.0558 280.00232 280.00232 23943.917 23943.917 1486.0675 1486.0675 Loop time of 36.5189 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.383 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.253 | 36.253 | 36.253 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099038 | 0.099038 | 0.099038 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13697 | 0.13697 | 0.13697 | 0.0 | 0.38 Other | | 0.03024 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976300 ave 976300 max 976300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976300 Ave neighs/atom = 488.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.910008372574, Press = 4.87557733604413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7606.7057 -7606.7057 -7679.0558 -7679.0558 280.00232 280.00232 23943.917 23943.917 1486.0675 1486.0675 23000 -7608.9945 -7608.9945 -7677.8447 -7677.8447 266.45762 266.45762 23908.029 23908.029 4512.0187 4512.0187 Loop time of 32.2726 on 1 procs for 1000 steps with 2000 atoms Performance: 2.677 ns/day, 8.965 hours/ns, 30.986 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.019 | 32.019 | 32.019 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080775 | 0.080775 | 0.080775 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15577 | 0.15577 | 0.15577 | 0.0 | 0.48 Other | | 0.01705 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978458 ave 978458 max 978458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978458 Ave neighs/atom = 489.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.88791137572, Press = 1.57000952391334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7608.9945 -7608.9945 -7677.8447 -7677.8447 266.45762 266.45762 23908.029 23908.029 4512.0187 4512.0187 24000 -7604.1871 -7604.1871 -7676.0419 -7676.0419 278.08574 278.08574 23954.854 23954.854 1079.9084 1079.9084 Loop time of 37.6723 on 1 procs for 1000 steps with 2000 atoms Performance: 2.293 ns/day, 10.465 hours/ns, 26.545 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.394 | 37.394 | 37.394 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0868 | 0.0868 | 0.0868 | 0.0 | 0.23 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17435 | 0.17435 | 0.17435 | 0.0 | 0.46 Other | | 0.01752 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 981928 ave 981928 max 981928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981928 Ave neighs/atom = 490.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.976822048844, Press = -2.12994313735901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7604.1871 -7604.1871 -7676.0419 -7676.0419 278.08574 278.08574 23954.854 23954.854 1079.9084 1079.9084 25000 -7605.5024 -7605.5024 -7676.0011 -7676.0011 272.83718 272.83718 23975.568 23975.568 -604.42092 -604.42092 Loop time of 33.6459 on 1 procs for 1000 steps with 2000 atoms Performance: 2.568 ns/day, 9.346 hours/ns, 29.721 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.411 | 33.411 | 33.411 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081507 | 0.081507 | 0.081507 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12326 | 0.12326 | 0.12326 | 0.0 | 0.37 Other | | 0.03032 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977868 ave 977868 max 977868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977868 Ave neighs/atom = 488.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.001600406634, Press = -0.258621774362017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7605.5024 -7605.5024 -7676.0011 -7676.0011 272.83718 272.83718 23975.568 23975.568 -604.42092 -604.42092 26000 -7605.8684 -7605.8684 -7677.1833 -7677.1833 275.99576 275.99576 23975.185 23975.185 -820.00819 -820.00819 Loop time of 38.0657 on 1 procs for 1000 steps with 2000 atoms Performance: 2.270 ns/day, 10.574 hours/ns, 26.270 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.726 | 37.726 | 37.726 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089087 | 0.089087 | 0.089087 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2067 | 0.2067 | 0.2067 | 0.0 | 0.54 Other | | 0.04392 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976378 ave 976378 max 976378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976378 Ave neighs/atom = 488.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.985236800029, Press = 0.677712250886408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7605.8684 -7605.8684 -7677.1833 -7677.1833 275.99576 275.99576 23975.185 23975.185 -820.00819 -820.00819 27000 -7607.7007 -7607.7007 -7678.2686 -7678.2686 273.10508 273.10508 23975.823 23975.823 -1091.1408 -1091.1408 Loop time of 35.1781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.456 ns/day, 9.772 hours/ns, 28.427 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.934 | 34.934 | 34.934 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096781 | 0.096781 | 0.096781 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.13009 | 0.13009 | 0.13009 | 0.0 | 0.37 Other | | 0.01738 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975986 ave 975986 max 975986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975986 Ave neighs/atom = 487.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.117981374525, Press = 1.23447146473378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7607.7007 -7607.7007 -7678.2686 -7678.2686 273.10508 273.10508 23975.823 23975.823 -1091.1408 -1091.1408 28000 -7603.2079 -7603.2079 -7675.4556 -7675.4556 279.60584 279.60584 23968.777 23968.777 74.118149 74.118149 Loop time of 33.6174 on 1 procs for 1000 steps with 2000 atoms Performance: 2.570 ns/day, 9.338 hours/ns, 29.746 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.35 | 33.35 | 33.35 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099682 | 0.099682 | 0.099682 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.45 Other | | 0.01738 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975052 ave 975052 max 975052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975052 Ave neighs/atom = 487.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.196452822154, Press = 1.72865996465349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7603.2079 -7603.2079 -7675.4556 -7675.4556 279.60584 279.60584 23968.777 23968.777 74.118149 74.118149 29000 -7607.5121 -7607.5121 -7678.4043 -7678.4043 274.36017 274.36017 23937.755 23937.755 1969.6624 1969.6624 Loop time of 30.6849 on 1 procs for 1000 steps with 2000 atoms Performance: 2.816 ns/day, 8.524 hours/ns, 32.589 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.466 | 30.466 | 30.466 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068488 | 0.068488 | 0.068488 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13312 | 0.13312 | 0.13312 | 0.0 | 0.43 Other | | 0.01729 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976756 ave 976756 max 976756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976756 Ave neighs/atom = 488.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.250236421502, Press = 1.08357495078304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7607.5121 -7607.5121 -7678.4043 -7678.4043 274.36017 274.36017 23937.755 23937.755 1969.6624 1969.6624 30000 -7601.2271 -7601.2271 -7674.8942 -7674.8942 285.09937 285.09937 23946.266 23946.266 2075.2751 2075.2751 Loop time of 32.8491 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.125 hours/ns, 30.442 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.617 | 32.617 | 32.617 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082541 | 0.082541 | 0.082541 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13218 | 0.13218 | 0.13218 | 0.0 | 0.40 Other | | 0.01762 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978840 ave 978840 max 978840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978840 Ave neighs/atom = 489.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.31871802653, Press = -1.09427586862606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7601.2271 -7601.2271 -7674.8942 -7674.8942 285.09937 285.09937 23946.266 23946.266 2075.2751 2075.2751 31000 -7607.0678 -7607.0678 -7679.7684 -7679.7684 281.35889 281.35889 23974.03 23974.03 -1060.5443 -1060.5443 Loop time of 36.0501 on 1 procs for 1000 steps with 2000 atoms Performance: 2.397 ns/day, 10.014 hours/ns, 27.739 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.778 | 35.778 | 35.778 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095987 | 0.095987 | 0.095987 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.44 Other | | 0.0178 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978310 ave 978310 max 978310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978310 Ave neighs/atom = 489.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.398170942242, Press = -2.85521669479184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7607.0678 -7607.0678 -7679.7684 -7679.7684 281.35889 281.35889 23974.03 23974.03 -1060.5443 -1060.5443 32000 -7605.6312 -7605.6312 -7676.538 -7676.538 274.41695 274.41695 23995.805 23995.805 -2310.3023 -2310.3023 Loop time of 37.2841 on 1 procs for 1000 steps with 2000 atoms Performance: 2.317 ns/day, 10.357 hours/ns, 26.821 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.98 | 36.98 | 36.98 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087041 | 0.087041 | 0.087041 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19866 | 0.19866 | 0.19866 | 0.0 | 0.53 Other | | 0.0179 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975966 ave 975966 max 975966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975966 Ave neighs/atom = 487.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.436501160487, Press = -0.279771938215921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7605.6312 -7605.6312 -7676.538 -7676.538 274.41695 274.41695 23995.805 23995.805 -2310.3023 -2310.3023 33000 -7607.9875 -7607.9875 -7678.5671 -7678.5671 273.15025 273.15025 23973.256 23973.256 -947.03536 -947.03536 Loop time of 39.6381 on 1 procs for 1000 steps with 2000 atoms Performance: 2.180 ns/day, 11.011 hours/ns, 25.228 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.38 | 39.38 | 39.38 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078543 | 0.078543 | 0.078543 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16162 | 0.16162 | 0.16162 | 0.0 | 0.41 Other | | 0.01762 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974518 ave 974518 max 974518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974518 Ave neighs/atom = 487.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.522718626335, Press = 1.17278558791736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7607.9875 -7607.9875 -7678.5671 -7678.5671 273.15025 273.15025 23973.256 23973.256 -947.03536 -947.03536 34000 -7603.033 -7603.033 -7674.943 -7674.943 278.29942 278.29942 23970.079 23970.079 25.53337 25.53337 Loop time of 39.2303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.202 ns/day, 10.897 hours/ns, 25.491 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.863 | 38.863 | 38.863 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13882 | 0.13882 | 0.13882 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19108 | 0.19108 | 0.19108 | 0.0 | 0.49 Other | | 0.03745 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975456 ave 975456 max 975456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975456 Ave neighs/atom = 487.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.553251222406, Press = 1.30023831556189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7603.033 -7603.033 -7674.943 -7674.943 278.29942 278.29942 23970.079 23970.079 25.53337 25.53337 35000 -7606.5904 -7606.5904 -7678.9917 -7678.9917 280.2005 280.2005 23950.973 23950.973 892.87678 892.87678 Loop time of 37.844 on 1 procs for 1000 steps with 2000 atoms Performance: 2.283 ns/day, 10.512 hours/ns, 26.424 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.592 | 37.592 | 37.592 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1037 | 0.1037 | 0.1037 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11792 | 0.11792 | 0.11792 | 0.0 | 0.31 Other | | 0.03054 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976776 ave 976776 max 976776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976776 Ave neighs/atom = 488.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.563645401592, Press = 1.28189546839563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7606.5904 -7606.5904 -7678.9917 -7678.9917 280.2005 280.2005 23950.973 23950.973 892.87678 892.87678 36000 -7608.321 -7608.321 -7679.6282 -7679.6282 275.96655 275.96655 23918.03 23918.03 3444.0773 3444.0773 Loop time of 35.4272 on 1 procs for 1000 steps with 2000 atoms Performance: 2.439 ns/day, 9.841 hours/ns, 28.227 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.132 | 35.132 | 35.132 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1149 | 0.1149 | 0.1149 | 0.0 | 0.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14431 | 0.14431 | 0.14431 | 0.0 | 0.41 Other | | 0.03568 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978292 ave 978292 max 978292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978292 Ave neighs/atom = 489.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.572792774608, Press = -0.673969161032225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7608.321 -7608.321 -7679.6282 -7679.6282 275.96655 275.96655 23918.03 23918.03 3444.0773 3444.0773 37000 -7606.9363 -7606.9363 -7678.1874 -7678.1874 275.74912 275.74912 23966.615 23966.615 -238.22801 -238.22801 Loop time of 32.9622 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.156 hours/ns, 30.338 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.693 | 32.693 | 32.693 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08127 | 0.08127 | 0.08127 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15764 | 0.15764 | 0.15764 | 0.0 | 0.48 Other | | 0.03064 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980634 ave 980634 max 980634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980634 Ave neighs/atom = 490.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.564260355193, Press = -2.22564692421841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7606.9363 -7606.9363 -7678.1874 -7678.1874 275.74912 275.74912 23966.615 23966.615 -238.22801 -238.22801 38000 -7610.0039 -7610.0039 -7681.8393 -7681.8393 278.01008 278.01008 23984.144 23984.144 -2288.2876 -2288.2876 Loop time of 32.233 on 1 procs for 1000 steps with 2000 atoms Performance: 2.680 ns/day, 8.954 hours/ns, 31.024 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.963 | 31.963 | 31.963 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083665 | 0.083665 | 0.083665 | 0.0 | 0.26 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.15586 | 0.15586 | 0.15586 | 0.0 | 0.48 Other | | 0.03084 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976252 ave 976252 max 976252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976252 Ave neighs/atom = 488.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.477924618351, Press = -0.668317508509526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7610.0039 -7610.0039 -7681.8393 -7681.8393 278.01008 278.01008 23984.144 23984.144 -2288.2876 -2288.2876 39000 -7608.5159 -7608.5159 -7676.8071 -7676.8071 264.294 264.294 23984.739 23984.739 -1644.4644 -1644.4644 Loop time of 31.6677 on 1 procs for 1000 steps with 2000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.578 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.451 | 31.451 | 31.451 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071116 | 0.071116 | 0.071116 | 0.0 | 0.22 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.12765 | 0.12765 | 0.12765 | 0.0 | 0.40 Other | | 0.01741 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974602 ave 974602 max 974602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974602 Ave neighs/atom = 487.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.479047702542, Press = 0.866693640889446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7608.5159 -7608.5159 -7676.8071 -7676.8071 264.294 264.294 23984.739 23984.739 -1644.4644 -1644.4644 40000 -7603.3648 -7603.3648 -7677.5278 -7677.5278 287.01826 287.01826 23972.29 23972.29 -481.41565 -481.41565 Loop time of 35.0787 on 1 procs for 1000 steps with 2000 atoms Performance: 2.463 ns/day, 9.744 hours/ns, 28.507 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.821 | 34.821 | 34.821 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099395 | 0.099395 | 0.099395 | 0.0 | 0.28 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14076 | 0.14076 | 0.14076 | 0.0 | 0.40 Other | | 0.01762 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974444 ave 974444 max 974444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974444 Ave neighs/atom = 487.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.536353797657, Press = 1.42710762314813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7603.3648 -7603.3648 -7677.5278 -7677.5278 287.01826 287.01826 23972.29 23972.29 -481.41565 -481.41565 41000 -7607.2762 -7607.2762 -7679.0499 -7679.0499 277.77176 277.77176 23921.647 23921.647 3275.3693 3275.3693 Loop time of 30.4072 on 1 procs for 1000 steps with 2000 atoms Performance: 2.841 ns/day, 8.446 hours/ns, 32.887 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.189 | 30.189 | 30.189 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069225 | 0.069225 | 0.069225 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.13088 | 0.13088 | 0.13088 | 0.0 | 0.43 Other | | 0.01769 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975892 ave 975892 max 975892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975892 Ave neighs/atom = 487.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.562859199116, Press = 1.66948049177143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7607.2762 -7607.2762 -7679.0499 -7679.0499 277.77176 277.77176 23921.647 23921.647 3275.3693 3275.3693 42000 -7609.3889 -7609.3889 -7679.742 -7679.742 272.27363 272.27363 23915.439 23915.439 3556.7477 3556.7477 Loop time of 35.2398 on 1 procs for 1000 steps with 2000 atoms Performance: 2.452 ns/day, 9.789 hours/ns, 28.377 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.995 | 34.995 | 34.995 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081793 | 0.081793 | 0.081793 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14509 | 0.14509 | 0.14509 | 0.0 | 0.41 Other | | 0.01747 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980122 ave 980122 max 980122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980122 Ave neighs/atom = 490.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.577978568047, Press = -1.17024053558904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7609.3889 -7609.3889 -7679.742 -7679.742 272.27363 272.27363 23915.439 23915.439 3556.7477 3556.7477 43000 -7606.7762 -7606.7762 -7677.7073 -7677.7073 274.51065 274.51065 23965.994 23965.994 -185.89674 -185.89674 Loop time of 35.0854 on 1 procs for 1000 steps with 2000 atoms Performance: 2.463 ns/day, 9.746 hours/ns, 28.502 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.852 | 34.852 | 34.852 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076871 | 0.076871 | 0.076871 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13908 | 0.13908 | 0.13908 | 0.0 | 0.40 Other | | 0.01759 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980812 ave 980812 max 980812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980812 Ave neighs/atom = 490.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.516321834179, Press = -1.04241585165275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7606.7762 -7606.7762 -7677.7073 -7677.7073 274.51065 274.51065 23965.994 23965.994 -185.89674 -185.89674 44000 -7610.6776 -7610.6776 -7678.2028 -7678.2028 261.3296 261.3296 23972.094 23972.094 -836.87353 -836.87353 Loop time of 33.1699 on 1 procs for 1000 steps with 2000 atoms Performance: 2.605 ns/day, 9.214 hours/ns, 30.148 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.899 | 32.899 | 32.899 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095616 | 0.095616 | 0.095616 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14421 | 0.14421 | 0.14421 | 0.0 | 0.43 Other | | 0.03078 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976400 ave 976400 max 976400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976400 Ave neighs/atom = 488.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.492469979459, Press = -0.252347962975378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7610.6776 -7610.6776 -7678.2028 -7678.2028 261.3296 261.3296 23972.094 23972.094 -836.87353 -836.87353 45000 -7605.539 -7605.539 -7676.4724 -7676.4724 274.51964 274.51964 23987.405 23987.405 -1713.3328 -1713.3328 Loop time of 31.4405 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.806 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.189 | 31.189 | 31.189 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086426 | 0.086426 | 0.086426 | 0.0 | 0.27 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14734 | 0.14734 | 0.14734 | 0.0 | 0.47 Other | | 0.01748 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975736 ave 975736 max 975736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975736 Ave neighs/atom = 487.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.432987628121, Press = 0.452831060184632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7605.539 -7605.539 -7676.4724 -7676.4724 274.51964 274.51964 23987.405 23987.405 -1713.3328 -1713.3328 46000 -7607.7293 -7607.7293 -7677.1634 -7677.1634 268.7171 268.7171 23973.473 23973.473 -738.47137 -738.47137 Loop time of 36.772 on 1 procs for 1000 steps with 2000 atoms Performance: 2.350 ns/day, 10.214 hours/ns, 27.195 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.508 | 36.508 | 36.508 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082455 | 0.082455 | 0.082455 | 0.0 | 0.22 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.1564 | 0.1564 | 0.1564 | 0.0 | 0.43 Other | | 0.02479 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974044 ave 974044 max 974044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974044 Ave neighs/atom = 487.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.441275954287, Press = 1.54056672874266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7607.7293 -7607.7293 -7677.1634 -7677.1634 268.7171 268.7171 23973.473 23973.473 -738.47137 -738.47137 47000 -7606.8824 -7606.8824 -7677.954 -7677.954 275.05431 275.05431 23926.974 23926.974 2929.3425 2929.3425 Loop time of 26.891 on 1 procs for 1000 steps with 2000 atoms Performance: 3.213 ns/day, 7.470 hours/ns, 37.187 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.66 | 26.66 | 26.66 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095266 | 0.095266 | 0.095266 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11818 | 0.11818 | 0.11818 | 0.0 | 0.44 Other | | 0.01768 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975612 ave 975612 max 975612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975612 Ave neighs/atom = 487.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.432683762996, Press = 3.43135138719438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7606.8824 -7606.8824 -7677.954 -7677.954 275.05431 275.05431 23926.974 23926.974 2929.3425 2929.3425 48000 -7606.5933 -7606.5933 -7677.766 -7677.766 275.44542 275.44542 23915.293 23915.293 3986.2907 3986.2907 Loop time of 28.1128 on 1 procs for 1000 steps with 2000 atoms Performance: 3.073 ns/day, 7.809 hours/ns, 35.571 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.901 | 27.901 | 27.901 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06892 | 0.06892 | 0.06892 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12521 | 0.12521 | 0.12521 | 0.0 | 0.45 Other | | 0.01758 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979934 ave 979934 max 979934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979934 Ave neighs/atom = 489.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.368883887928, Press = 0.997386258530903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7606.5933 -7606.5933 -7677.766 -7677.766 275.44542 275.44542 23915.293 23915.293 3986.2907 3986.2907 49000 -7609.118 -7609.118 -7680.8912 -7680.8912 277.77002 277.77002 23943.312 23943.312 1242.8751 1242.8751 Loop time of 27.5271 on 1 procs for 1000 steps with 2000 atoms Performance: 3.139 ns/day, 7.646 hours/ns, 36.328 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.307 | 27.307 | 27.307 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072785 | 0.072785 | 0.072785 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13027 | 0.13027 | 0.13027 | 0.0 | 0.47 Other | | 0.01751 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980342 ave 980342 max 980342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980342 Ave neighs/atom = 490.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.352437570816, Press = -0.258599234354763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7609.118 -7609.118 -7680.8912 -7680.8912 277.77002 277.77002 23943.312 23943.312 1242.8751 1242.8751 50000 -7606.317 -7606.317 -7675.1099 -7675.1099 266.23545 266.23545 23976.238 23976.238 -591.24405 -591.24405 Loop time of 26.746 on 1 procs for 1000 steps with 2000 atoms Performance: 3.230 ns/day, 7.429 hours/ns, 37.389 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.541 | 26.541 | 26.541 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070032 | 0.070032 | 0.070032 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11722 | 0.11722 | 0.11722 | 0.0 | 0.44 Other | | 0.01751 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978648 ave 978648 max 978648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978648 Ave neighs/atom = 489.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23964.2663027366 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0