# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.140962809324265*${_u_distance} variable latticeconst_converted equal 3.140962809324265*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14096280932426 Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.4096 31.4096 31.4096) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000620127 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_004 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 30987.6314776899 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*1*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 30987.6314776899*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 30987.6314776899 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13431.857 -13431.857 -13507.605 -13507.605 293.15 293.15 30987.631 30987.631 2610.9822 2610.9822 1000 -13356.973 -13356.973 -13431.864 -13431.864 289.83597 289.83597 31099.912 31099.912 3668.638 3668.638 Loop time of 30.3693 on 1 procs for 1000 steps with 2000 atoms Performance: 2.845 ns/day, 8.436 hours/ns, 32.928 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.132 | 30.132 | 30.132 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069827 | 0.069827 | 0.069827 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.1389 | 0.1389 | 0.1389 | 0.0 | 0.46 Other | | 0.02886 | | | 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: 820000 ave 820000 max 820000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820000 Ave neighs/atom = 410 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13356.973 -13356.973 -13431.864 -13431.864 289.83597 289.83597 31099.912 31099.912 3668.638 3668.638 2000 -13360.062 -13360.062 -13437.913 -13437.913 301.29025 301.29025 31136.68 31136.68 1137.5671 1137.5671 Loop time of 30.9381 on 1 procs for 1000 steps with 2000 atoms Performance: 2.793 ns/day, 8.594 hours/ns, 32.323 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.692 | 30.692 | 30.692 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088073 | 0.088073 | 0.088073 | 0.0 | 0.28 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.12666 | 0.12666 | 0.12666 | 0.0 | 0.41 Other | | 0.0309 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817194 ave 817194 max 817194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817194 Ave neighs/atom = 408.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13360.062 -13360.062 -13437.913 -13437.913 301.29025 301.29025 31136.68 31136.68 1137.5671 1137.5671 3000 -13384.757 -13384.757 -13462.229 -13462.229 299.82276 299.82276 31179.691 31179.691 198.69171 198.69171 Loop time of 30.036 on 1 procs for 1000 steps with 2000 atoms Performance: 2.877 ns/day, 8.343 hours/ns, 33.293 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.742 | 29.742 | 29.742 | 0.0 | 99.02 Neigh | 0.02234 | 0.02234 | 0.02234 | 0.0 | 0.07 Comm | 0.09068 | 0.09068 | 0.09068 | 0.0 | 0.30 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.16262 | 0.16262 | 0.16262 | 0.0 | 0.54 Other | | 0.01787 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8594 ave 8594 max 8594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815352 ave 815352 max 815352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815352 Ave neighs/atom = 407.676 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13384.757 -13384.757 -13462.229 -13462.229 299.82276 299.82276 31179.691 31179.691 198.69171 198.69171 4000 -13392.061 -13392.061 -13462.985 -13462.985 274.48105 274.48105 31190.443 31190.443 -1063.1542 -1063.1542 Loop time of 30.3731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.845 ns/day, 8.437 hours/ns, 32.924 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.087 | 30.087 | 30.087 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10333 | 0.10333 | 0.10333 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.55 Other | | 0.01734 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503 ave 8503 max 8503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815432 ave 815432 max 815432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815432 Ave neighs/atom = 407.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13392.061 -13392.061 -13462.985 -13462.985 274.48105 274.48105 31190.443 31190.443 -1063.1542 -1063.1542 5000 -13384.007 -13384.007 -13458.117 -13458.117 286.81374 286.81374 31221.473 31221.473 -2824.5483 -2824.5483 Loop time of 29.3127 on 1 procs for 1000 steps with 2000 atoms Performance: 2.948 ns/day, 8.142 hours/ns, 34.115 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.07 | 29.07 | 29.07 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092864 | 0.092864 | 0.092864 | 0.0 | 0.32 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.13191 | 0.13191 | 0.13191 | 0.0 | 0.45 Other | | 0.01768 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503 ave 8503 max 8503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815138 ave 815138 max 815138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815138 Ave neighs/atom = 407.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.47596684826, Press = 316.684036444307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13384.007 -13384.007 -13458.117 -13458.117 286.81374 286.81374 31221.473 31221.473 -2824.5483 -2824.5483 6000 -13385.113 -13385.113 -13460.403 -13460.403 291.37947 291.37947 31229.744 31229.744 -4032.6438 -4032.6438 Loop time of 34.4289 on 1 procs for 1000 steps with 2000 atoms Performance: 2.510 ns/day, 9.564 hours/ns, 29.045 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.075 | 34.075 | 34.075 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084741 | 0.084741 | 0.084741 | 0.0 | 0.25 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.25164 | 0.25164 | 0.25164 | 0.0 | 0.73 Other | | 0.01725 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815378 ave 815378 max 815378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815378 Ave neighs/atom = 407.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.747392927462, Press = -7.69152360838268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13385.113 -13385.113 -13460.403 -13460.403 291.37947 291.37947 31229.744 31229.744 -4032.6438 -4032.6438 7000 -13384.758 -13384.758 -13461.56 -13461.56 297.2305 297.2305 31215.232 31215.232 -2375.1491 -2375.1491 Loop time of 27.8026 on 1 procs for 1000 steps with 2000 atoms Performance: 3.108 ns/day, 7.723 hours/ns, 35.968 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.57 | 27.57 | 27.57 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068676 | 0.068676 | 0.068676 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14604 | 0.14604 | 0.14604 | 0.0 | 0.53 Other | | 0.01772 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814680 ave 814680 max 814680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814680 Ave neighs/atom = 407.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.586715133843, Press = -15.8618362734986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13384.758 -13384.758 -13461.56 -13461.56 297.2305 297.2305 31215.232 31215.232 -2375.1491 -2375.1491 8000 -13384.501 -13384.501 -13458.771 -13458.771 287.4347 287.4347 31184.391 31184.391 100.8977 100.8977 Loop time of 37.4769 on 1 procs for 1000 steps with 2000 atoms Performance: 2.305 ns/day, 10.410 hours/ns, 26.683 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.129 | 37.129 | 37.129 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13829 | 0.13829 | 0.13829 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17874 | 0.17874 | 0.17874 | 0.0 | 0.48 Other | | 0.03097 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814864 ave 814864 max 814864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814864 Ave neighs/atom = 407.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.618782932205, Press = -4.98515853155506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13384.501 -13384.501 -13458.771 -13458.771 287.4347 287.4347 31184.391 31184.391 100.8977 100.8977 9000 -13385.737 -13385.737 -13461.785 -13461.785 294.31371 294.31371 31155.208 31155.208 3024.4004 3024.4004 Loop time of 32.9397 on 1 procs for 1000 steps with 2000 atoms Performance: 2.623 ns/day, 9.150 hours/ns, 30.359 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.627 | 32.627 | 32.627 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10823 | 0.10823 | 0.10823 | 0.0 | 0.33 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18634 | 0.18634 | 0.18634 | 0.0 | 0.57 Other | | 0.01793 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8508 ave 8508 max 8508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814868 ave 814868 max 814868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814868 Ave neighs/atom = 407.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.426641806087, Press = 3.10169658836991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13385.737 -13385.737 -13461.785 -13461.785 294.31371 294.31371 31155.208 31155.208 3024.4004 3024.4004 10000 -13382.671 -13382.671 -13457.869 -13457.869 291.02432 291.02432 31155.096 31155.096 2976.7068 2976.7068 Loop time of 36.5554 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.356 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.213 | 36.213 | 36.213 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1363 | 0.1363 | 0.1363 | 0.0 | 0.37 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.18898 | 0.18898 | 0.18898 | 0.0 | 0.52 Other | | 0.01739 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817134 ave 817134 max 817134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817134 Ave neighs/atom = 408.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.485150879397, Press = 8.3032141654978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13382.671 -13382.671 -13457.869 -13457.869 291.02432 291.02432 31155.096 31155.096 2976.7068 2976.7068 11000 -13383.449 -13383.449 -13460.288 -13460.288 297.37329 297.37329 31190.452 31190.452 41.532051 41.532051 Loop time of 30.265 on 1 procs for 1000 steps with 2000 atoms Performance: 2.855 ns/day, 8.407 hours/ns, 33.041 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.026 | 30.026 | 30.026 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077562 | 0.077562 | 0.077562 | 0.0 | 0.26 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14386 | 0.14386 | 0.14386 | 0.0 | 0.48 Other | | 0.01747 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816452 ave 816452 max 816452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816452 Ave neighs/atom = 408.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.421066779779, Press = 10.3203918241783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13383.449 -13383.449 -13460.288 -13460.288 297.37329 297.37329 31190.452 31190.452 41.532051 41.532051 12000 -13381.907 -13381.907 -13459.06 -13459.06 298.58966 298.58966 31195.422 31195.422 -611.4929 -611.4929 Loop time of 37.1331 on 1 procs for 1000 steps with 2000 atoms Performance: 2.327 ns/day, 10.315 hours/ns, 26.930 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.77 | 36.77 | 36.77 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15439 | 0.15439 | 0.15439 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18173 | 0.18173 | 0.18173 | 0.0 | 0.49 Other | | 0.02735 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816224 ave 816224 max 816224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816224 Ave neighs/atom = 408.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.731235173881, Press = 7.97032234873282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13381.907 -13381.907 -13459.06 -13459.06 298.58966 298.58966 31195.422 31195.422 -611.4929 -611.4929 13000 -13386.925 -13386.925 -13462.416 -13462.416 292.15569 292.15569 31227.176 31227.176 -3696.5903 -3696.5903 Loop time of 29.2192 on 1 procs for 1000 steps with 2000 atoms Performance: 2.957 ns/day, 8.116 hours/ns, 34.224 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.926 | 28.926 | 28.926 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13004 | 0.13004 | 0.13004 | 0.0 | 0.45 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14529 | 0.14529 | 0.14529 | 0.0 | 0.50 Other | | 0.01759 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8495 ave 8495 max 8495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815104 ave 815104 max 815104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815104 Ave neighs/atom = 407.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.656152692316, Press = 4.94178087700854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13386.925 -13386.925 -13462.416 -13462.416 292.15569 292.15569 31227.176 31227.176 -3696.5903 -3696.5903 14000 -13385.336 -13385.336 -13461.729 -13461.729 295.64835 295.64835 31236.595 31236.595 -4506.145 -4506.145 Loop time of 31.1239 on 1 procs for 1000 steps with 2000 atoms Performance: 2.776 ns/day, 8.646 hours/ns, 32.130 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.827 | 30.827 | 30.827 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081056 | 0.081056 | 0.081056 | 0.0 | 0.26 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18464 | 0.18464 | 0.18464 | 0.0 | 0.59 Other | | 0.03066 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814368 ave 814368 max 814368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814368 Ave neighs/atom = 407.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.784013275555, Press = -2.45227282848716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13385.336 -13385.336 -13461.729 -13461.729 295.64835 295.64835 31236.595 31236.595 -4506.145 -4506.145 15000 -13383.549 -13383.549 -13462.126 -13462.126 304.10256 304.10256 31202.298 31202.298 -1564.9061 -1564.9061 Loop time of 28.7623 on 1 procs for 1000 steps with 2000 atoms Performance: 3.004 ns/day, 7.990 hours/ns, 34.768 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.519 | 28.519 | 28.519 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067533 | 0.067533 | 0.067533 | 0.0 | 0.23 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14521 | 0.14521 | 0.14521 | 0.0 | 0.50 Other | | 0.03056 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814162 ave 814162 max 814162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814162 Ave neighs/atom = 407.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.888373934818, Press = -1.62420100269789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13383.549 -13383.549 -13462.126 -13462.126 304.10256 304.10256 31202.298 31202.298 -1564.9061 -1564.9061 16000 -13388.115 -13388.115 -13462.542 -13462.542 288.03878 288.03878 31182.057 31182.057 493.44885 493.44885 Loop time of 36.9399 on 1 procs for 1000 steps with 2000 atoms Performance: 2.339 ns/day, 10.261 hours/ns, 27.071 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.574 | 36.574 | 36.574 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15247 | 0.15247 | 0.15247 | 0.0 | 0.41 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16413 | 0.16413 | 0.16413 | 0.0 | 0.44 Other | | 0.04884 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814852 ave 814852 max 814852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814852 Ave neighs/atom = 407.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.924488933565, Press = 0.128627267972498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13388.115 -13388.115 -13462.542 -13462.542 288.03878 288.03878 31182.057 31182.057 493.44885 493.44885 17000 -13380.513 -13380.513 -13457.619 -13457.619 298.4082 298.4082 31171.427 31171.427 1686.3907 1686.3907 Loop time of 30.9783 on 1 procs for 1000 steps with 2000 atoms Performance: 2.789 ns/day, 8.605 hours/ns, 32.281 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.688 | 30.688 | 30.688 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085351 | 0.085351 | 0.085351 | 0.0 | 0.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18717 | 0.18717 | 0.18717 | 0.0 | 0.60 Other | | 0.01765 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816074 ave 816074 max 816074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816074 Ave neighs/atom = 408.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.03577284756, Press = 0.615184067957003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13380.513 -13380.513 -13457.619 -13457.619 298.4082 298.4082 31171.427 31171.427 1686.3907 1686.3907 18000 -13384.764 -13384.764 -13460.877 -13460.877 294.56445 294.56445 31173.875 31173.875 1344.7449 1344.7449 Loop time of 33.5073 on 1 procs for 1000 steps with 2000 atoms Performance: 2.579 ns/day, 9.308 hours/ns, 29.844 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.207 | 33.207 | 33.207 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080983 | 0.080983 | 0.080983 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18412 | 0.18412 | 0.18412 | 0.0 | 0.55 Other | | 0.03568 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815304 ave 815304 max 815304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815304 Ave neighs/atom = 407.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.114553293204, Press = 1.48929983548145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13384.764 -13384.764 -13460.877 -13460.877 294.56445 294.56445 31173.875 31173.875 1344.7449 1344.7449 19000 -13389.317 -13389.317 -13463.354 -13463.354 286.5316 286.5316 31143.696 31143.696 3564.8592 3564.8592 Loop time of 30.8613 on 1 procs for 1000 steps with 2000 atoms Performance: 2.800 ns/day, 8.573 hours/ns, 32.403 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.623 | 30.623 | 30.623 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082001 | 0.082001 | 0.082001 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13881 | 0.13881 | 0.13881 | 0.0 | 0.45 Other | | 0.01776 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816514 ave 816514 max 816514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816514 Ave neighs/atom = 408.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111466219547, Press = 3.41369662327478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13389.317 -13389.317 -13463.354 -13463.354 286.5316 286.5316 31143.696 31143.696 3564.8592 3564.8592 20000 -13385.397 -13385.397 -13462.609 -13462.609 298.81839 298.81839 31155.69 31155.69 2840.3907 2840.3907 Loop time of 30.4622 on 1 procs for 1000 steps with 2000 atoms Performance: 2.836 ns/day, 8.462 hours/ns, 32.828 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.226 | 30.226 | 30.226 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094641 | 0.094641 | 0.094641 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12425 | 0.12425 | 0.12425 | 0.0 | 0.41 Other | | 0.01764 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816346 ave 816346 max 816346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816346 Ave neighs/atom = 408.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.901190601406, Press = 6.14828648653547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13385.397 -13385.397 -13462.609 -13462.609 298.81839 298.81839 31155.69 31155.69 2840.3907 2840.3907 21000 -13385.275 -13385.275 -13461.22 -13461.22 293.9176 293.9176 31191.223 31191.223 -296.34507 -296.34507 Loop time of 29.7038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.909 ns/day, 8.251 hours/ns, 33.666 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.43 | 29.43 | 29.43 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11175 | 0.11175 | 0.11175 | 0.0 | 0.38 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14477 | 0.14477 | 0.14477 | 0.0 | 0.49 Other | | 0.01754 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816802 ave 816802 max 816802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816802 Ave neighs/atom = 408.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.019177424967, Press = 4.523630909882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13385.275 -13385.275 -13461.22 -13461.22 293.9176 293.9176 31191.223 31191.223 -296.34507 -296.34507 22000 -13384.756 -13384.756 -13461.847 -13461.847 298.35175 298.35175 31196.327 31196.327 -770.03046 -770.03046 Loop time of 35.935 on 1 procs for 1000 steps with 2000 atoms Performance: 2.404 ns/day, 9.982 hours/ns, 27.828 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.587 | 35.587 | 35.587 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.42 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17713 | 0.17713 | 0.17713 | 0.0 | 0.49 Other | | 0.02074 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815696 ave 815696 max 815696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815696 Ave neighs/atom = 407.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.028869394508, Press = 2.36186260778726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13384.756 -13384.756 -13461.847 -13461.847 298.35175 298.35175 31196.327 31196.327 -770.03046 -770.03046 23000 -13388.063 -13388.063 -13462.242 -13462.242 287.07899 287.07899 31197.45 31197.45 -1127.7672 -1127.7672 Loop time of 30.0419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.876 ns/day, 8.345 hours/ns, 33.287 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.757 | 29.757 | 29.757 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094115 | 0.094115 | 0.094115 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.17331 | 0.17331 | 0.17331 | 0.0 | 0.58 Other | | 0.01765 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815284 ave 815284 max 815284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815284 Ave neighs/atom = 407.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.066260785716, Press = 0.739129437688172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13388.063 -13388.063 -13462.242 -13462.242 287.07899 287.07899 31197.45 31197.45 -1127.7672 -1127.7672 24000 -13383.657 -13383.657 -13459.358 -13459.358 292.97069 292.97069 31186.19 31186.19 268.29327 268.29327 Loop time of 30.8472 on 1 procs for 1000 steps with 2000 atoms Performance: 2.801 ns/day, 8.569 hours/ns, 32.418 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.509 | 30.509 | 30.509 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20125 | 0.20125 | 0.20125 | 0.0 | 0.65 Other | | 0.01789 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815506 ave 815506 max 815506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815506 Ave neighs/atom = 407.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.02021476566, Press = 0.888227979021438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13383.657 -13383.657 -13459.358 -13459.358 292.97069 292.97069 31186.19 31186.19 268.29327 268.29327 25000 -13388.475 -13388.475 -13462.77 -13462.77 287.52751 287.52751 31198.648 31198.648 -1216.1947 -1216.1947 Loop time of 31.8659 on 1 procs for 1000 steps with 2000 atoms Performance: 2.711 ns/day, 8.852 hours/ns, 31.381 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.591 | 31.591 | 31.591 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094012 | 0.094012 | 0.094012 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16363 | 0.16363 | 0.16363 | 0.0 | 0.51 Other | | 0.01761 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815480 ave 815480 max 815480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815480 Ave neighs/atom = 407.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.888655898612, Press = 0.759604192864818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13388.475 -13388.475 -13462.77 -13462.77 287.52751 287.52751 31198.648 31198.648 -1216.1947 -1216.1947 26000 -13382.588 -13382.588 -13460.386 -13460.386 301.08668 301.08668 31194.445 31194.445 -556.47276 -556.47276 Loop time of 31.3513 on 1 procs for 1000 steps with 2000 atoms Performance: 2.756 ns/day, 8.709 hours/ns, 31.897 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.052 | 31.052 | 31.052 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10982 | 0.10982 | 0.10982 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17141 | 0.17141 | 0.17141 | 0.0 | 0.55 Other | | 0.01762 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815448 ave 815448 max 815448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815448 Ave neighs/atom = 407.724 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.875600560023, Press = 0.417984056809064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13382.588 -13382.588 -13460.386 -13460.386 301.08668 301.08668 31194.445 31194.445 -556.47276 -556.47276 27000 -13386.913 -13386.913 -13462.211 -13462.211 291.41173 291.41173 31165.197 31165.197 1947.4551 1947.4551 Loop time of 31.2339 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.676 hours/ns, 32.017 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.926 | 30.926 | 30.926 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099009 | 0.099009 | 0.099009 | 0.0 | 0.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19137 | 0.19137 | 0.19137 | 0.0 | 0.61 Other | | 0.0177 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815332 ave 815332 max 815332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815332 Ave neighs/atom = 407.666 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.966043377107, Press = -0.837526258623709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13386.913 -13386.913 -13462.211 -13462.211 291.41173 291.41173 31165.197 31165.197 1947.4551 1947.4551 28000 -13383.689 -13383.689 -13461.338 -13461.338 300.51192 300.51192 31145.16 31145.16 4050.1126 4050.1126 Loop time of 35.4226 on 1 procs for 1000 steps with 2000 atoms Performance: 2.439 ns/day, 9.840 hours/ns, 28.231 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.084 | 35.084 | 35.084 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10631 | 0.10631 | 0.10631 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21521 | 0.21521 | 0.21521 | 0.0 | 0.61 Other | | 0.01741 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816672 ave 816672 max 816672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816672 Ave neighs/atom = 408.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.935502477367, Press = 1.80577560712002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13383.689 -13383.689 -13461.338 -13461.338 300.51192 300.51192 31145.16 31145.16 4050.1126 4050.1126 29000 -13381.868 -13381.868 -13457.57 -13457.57 292.97504 292.97504 31171.207 31171.207 1956.0561 1956.0561 Loop time of 30.0627 on 1 procs for 1000 steps with 2000 atoms Performance: 2.874 ns/day, 8.351 hours/ns, 33.264 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.797 | 29.797 | 29.797 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091214 | 0.091214 | 0.091214 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15451 | 0.15451 | 0.15451 | 0.0 | 0.51 Other | | 0.01951 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816834 ave 816834 max 816834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816834 Ave neighs/atom = 408.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.933924118467, Press = 2.70452045682772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13381.868 -13381.868 -13457.57 -13457.57 292.97504 292.97504 31171.207 31171.207 1956.0561 1956.0561 30000 -13385.979 -13385.979 -13458.954 -13458.954 282.42227 282.42227 31182.08 31182.08 945.19116 945.19116 Loop time of 31.4396 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.807 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.133 | 31.133 | 31.133 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095204 | 0.095204 | 0.095204 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18037 | 0.18037 | 0.18037 | 0.0 | 0.57 Other | | 0.03081 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815974 ave 815974 max 815974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815974 Ave neighs/atom = 407.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.043762988805, Press = 1.78595310617538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13385.979 -13385.979 -13458.954 -13458.954 282.42227 282.42227 31182.08 31182.08 945.19116 945.19116 31000 -13384.485 -13384.485 -13459.843 -13459.843 291.64327 291.64327 31188.089 31188.089 108.94695 108.94695 Loop time of 31.2851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.762 ns/day, 8.690 hours/ns, 31.964 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.994 | 30.994 | 30.994 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067773 | 0.067773 | 0.067773 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20515 | 0.20515 | 0.20515 | 0.0 | 0.66 Other | | 0.01791 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815634 ave 815634 max 815634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815634 Ave neighs/atom = 407.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.062542581965, Press = 1.70637933243869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13384.485 -13384.485 -13459.843 -13459.843 291.64327 291.64327 31188.089 31188.089 108.94695 108.94695 32000 -13385.154 -13385.154 -13462.19 -13462.19 298.13487 298.13487 31190.156 31190.156 -276.10186 -276.10186 Loop time of 31.4998 on 1 procs for 1000 steps with 2000 atoms Performance: 2.743 ns/day, 8.750 hours/ns, 31.746 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.234 | 31.234 | 31.234 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099931 | 0.099931 | 0.099931 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.47 Other | | 0.01807 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815404 ave 815404 max 815404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815404 Ave neighs/atom = 407.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.978453720914, Press = 1.00734982362846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13385.154 -13385.154 -13462.19 -13462.19 298.13487 298.13487 31190.156 31190.156 -276.10186 -276.10186 33000 -13383.533 -13383.533 -13460.987 -13460.987 299.75427 299.75427 31180.975 31180.975 699.26655 699.26655 Loop time of 34.42 on 1 procs for 1000 steps with 2000 atoms Performance: 2.510 ns/day, 9.561 hours/ns, 29.053 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.148 | 34.148 | 34.148 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081754 | 0.081754 | 0.081754 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16339 | 0.16339 | 0.16339 | 0.0 | 0.47 Other | | 0.02721 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8465 ave 8465 max 8465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815798 ave 815798 max 815798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815798 Ave neighs/atom = 407.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.905879602878, Press = 1.50920184010217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13383.533 -13383.533 -13460.987 -13460.987 299.75427 299.75427 31180.975 31180.975 699.26655 699.26655 34000 -13386.184 -13386.184 -13461.865 -13461.865 292.89005 292.89005 31208.626 31208.626 -1862.575 -1862.575 Loop time of 27.3478 on 1 procs for 1000 steps with 2000 atoms Performance: 3.159 ns/day, 7.597 hours/ns, 36.566 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.088 | 27.088 | 27.088 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080163 | 0.080163 | 0.080163 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16201 | 0.16201 | 0.16201 | 0.0 | 0.59 Other | | 0.01794 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8465 ave 8465 max 8465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815820 ave 815820 max 815820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815820 Ave neighs/atom = 407.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.85309664738, Press = 1.58271566464382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13386.184 -13386.184 -13461.865 -13461.865 292.89005 292.89005 31208.626 31208.626 -1862.575 -1862.575 35000 -13382.931 -13382.931 -13459.441 -13459.441 296.10235 296.10235 31214.15 31214.15 -2228.375 -2228.375 Loop time of 25.8898 on 1 procs for 1000 steps with 2000 atoms Performance: 3.337 ns/day, 7.192 hours/ns, 38.625 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.655 | 25.655 | 25.655 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067158 | 0.067158 | 0.067158 | 0.0 | 0.26 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.58 Other | | 0.01745 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815390 ave 815390 max 815390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815390 Ave neighs/atom = 407.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883376064025, Press = -0.160548793124207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13382.931 -13382.931 -13459.441 -13459.441 296.10235 296.10235 31214.15 31214.15 -2228.375 -2228.375 36000 -13385.234 -13385.234 -13461.291 -13461.291 294.35007 294.35007 31203.568 31203.568 -1463.3114 -1463.3114 Loop time of 26.3616 on 1 procs for 1000 steps with 2000 atoms Performance: 3.277 ns/day, 7.323 hours/ns, 37.934 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.118 | 26.118 | 26.118 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080642 | 0.080642 | 0.080642 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14549 | 0.14549 | 0.14549 | 0.0 | 0.55 Other | | 0.01751 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814690 ave 814690 max 814690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814690 Ave neighs/atom = 407.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913047831615, Press = -0.779978455411012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13385.234 -13385.234 -13461.291 -13461.291 294.35007 294.35007 31203.568 31203.568 -1463.3114 -1463.3114 37000 -13382.437 -13382.437 -13458.461 -13458.461 294.22083 294.22083 31169.049 31169.049 2003.9661 2003.9661 Loop time of 28.5771 on 1 procs for 1000 steps with 2000 atoms Performance: 3.023 ns/day, 7.938 hours/ns, 34.993 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.343 | 28.343 | 28.343 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067235 | 0.067235 | 0.067235 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.52 Other | | 0.01767 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815114 ave 815114 max 815114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815114 Ave neighs/atom = 407.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.009042952846, Press = -0.777005835274532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13382.437 -13382.437 -13458.461 -13458.461 294.22083 294.22083 31169.049 31169.049 2003.9661 2003.9661 38000 -13384.268 -13384.268 -13460.731 -13460.731 295.92308 295.92308 31176.392 31176.392 1186.0346 1186.0346 Loop time of 31.0314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.784 ns/day, 8.620 hours/ns, 32.225 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.708 | 30.708 | 30.708 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11379 | 0.11379 | 0.11379 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17839 | 0.17839 | 0.17839 | 0.0 | 0.57 Other | | 0.03128 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816300 ave 816300 max 816300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816300 Ave neighs/atom = 408.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.99516605314, Press = 0.918690119448549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13384.268 -13384.268 -13460.731 -13460.731 295.92308 295.92308 31176.392 31176.392 1186.0346 1186.0346 39000 -13387.256 -13387.256 -13461.005 -13461.005 285.41555 285.41555 31193.259 31193.259 -549.18409 -549.18409 Loop time of 28.3101 on 1 procs for 1000 steps with 2000 atoms Performance: 3.052 ns/day, 7.864 hours/ns, 35.323 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.092 | 28.092 | 28.092 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080563 | 0.080563 | 0.080563 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11942 | 0.11942 | 0.11942 | 0.0 | 0.42 Other | | 0.01774 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816106 ave 816106 max 816106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816106 Ave neighs/atom = 408.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.020199557775, Press = 0.864671928134391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13387.256 -13387.256 -13461.005 -13461.005 285.41555 285.41555 31193.259 31193.259 -549.18409 -549.18409 40000 -13382.884 -13382.884 -13458.817 -13458.817 293.86879 293.86879 31192.837 31192.837 -152.70822 -152.70822 Loop time of 26.3556 on 1 procs for 1000 steps with 2000 atoms Performance: 3.278 ns/day, 7.321 hours/ns, 37.943 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.115 | 26.115 | 26.115 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094772 | 0.094772 | 0.094772 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 0.47 Other | | 0.02263 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815508 ave 815508 max 815508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815508 Ave neighs/atom = 407.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.000942308126, Press = 0.66191868352077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13382.884 -13382.884 -13458.817 -13458.817 293.86879 293.86879 31192.837 31192.837 -152.70822 -152.70822 41000 -13386.049 -13386.049 -13460.102 -13460.102 286.59378 286.59378 31177.315 31177.315 1113.9089 1113.9089 Loop time of 27.52 on 1 procs for 1000 steps with 2000 atoms Performance: 3.140 ns/day, 7.644 hours/ns, 36.337 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.302 | 27.302 | 27.302 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081279 | 0.081279 | 0.081279 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.43 Other | | 0.01744 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815344 ave 815344 max 815344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815344 Ave neighs/atom = 407.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.997800341874, Press = 2.13348358514728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13386.049 -13386.049 -13460.102 -13460.102 286.59378 286.59378 31177.315 31177.315 1113.9089 1113.9089 42000 -13382.625 -13382.625 -13460.031 -13460.031 299.56993 299.56993 31230.061 31230.061 -3631.1649 -3631.1649 Loop time of 30.2924 on 1 procs for 1000 steps with 2000 atoms Performance: 2.852 ns/day, 8.415 hours/ns, 33.012 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.045 | 30.045 | 30.045 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068328 | 0.068328 | 0.068328 | 0.0 | 0.23 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.53 Other | | 0.01741 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815710 ave 815710 max 815710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815710 Ave neighs/atom = 407.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.991221587372, Press = 1.96580593098038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13382.625 -13382.625 -13460.031 -13460.031 299.56993 299.56993 31230.061 31230.061 -3631.1649 -3631.1649 43000 -13385.119 -13385.119 -13460.835 -13460.835 293.0306 293.0306 31214.079 31214.079 -2182.7425 -2182.7425 Loop time of 30.8823 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.578 hours/ns, 32.381 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.626 | 30.626 | 30.626 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067358 | 0.067358 | 0.067358 | 0.0 | 0.22 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15862 | 0.15862 | 0.15862 | 0.0 | 0.51 Other | | 0.03054 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814144 ave 814144 max 814144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814144 Ave neighs/atom = 407.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.003303135037, Press = 0.407932988104092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13385.119 -13385.119 -13460.835 -13460.835 293.0306 293.0306 31214.079 31214.079 -2182.7425 -2182.7425 44000 -13382.643 -13382.643 -13460.863 -13460.863 302.71927 302.71927 31208.161 31208.161 -1779.6856 -1779.6856 Loop time of 28.3326 on 1 procs for 1000 steps with 2000 atoms Performance: 3.049 ns/day, 7.870 hours/ns, 35.295 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.06 | 28.06 | 28.06 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081827 | 0.081827 | 0.081827 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17254 | 0.17254 | 0.17254 | 0.0 | 0.61 Other | | 0.01781 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814946 ave 814946 max 814946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814946 Ave neighs/atom = 407.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 31188.0636691614 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0