# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.429391741752625*${_u_distance} variable latticeconst_converted equal 5.429391741752625*1 lattice diamond ${latticeconst_converted} lattice diamond 5.42939174175263 Lattice spacing in x,y,z = 5.4293917 5.4293917 5.4293917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.293917 54.293917 54.293917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003 pair_coeff * * Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160049.209725925 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160049.209725925/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160049.209725925/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160049.209725925/(1*1*${_u_distance}) variable V0_metal equal 160049.209725925/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160049.209725925*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160049.209725925 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36650.321 -36650.321 -36994.782 -36994.782 333.15 333.15 160049.21 160049.21 2298.809 2298.809 1000 -36272.851 -36272.851 -36627.618 -36627.618 343.11719 343.11719 161247.3 161247.3 -461.33195 -461.33195 Loop time of 38.953 on 1 procs for 1000 steps with 8000 atoms Performance: 2.218 ns/day, 10.820 hours/ns, 25.672 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 | 38.459 | 38.459 | 38.459 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073432 | 0.073432 | 0.073432 | 0.0 | 0.19 Output | 6.24e-05 | 6.24e-05 | 6.24e-05 | 0.0 | 0.00 Modify | 0.36932 | 0.36932 | 0.36932 | 0.0 | 0.95 Other | | 0.05073 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36272.851 -36272.851 -36627.618 -36627.618 343.11719 343.11719 161247.3 161247.3 -461.33195 -461.33195 2000 -36308.578 -36308.578 -36651.46 -36651.46 331.6234 331.6234 161167.43 161167.43 -279.14585 -279.14585 Loop time of 37.5554 on 1 procs for 1000 steps with 8000 atoms Performance: 2.301 ns/day, 10.432 hours/ns, 26.627 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.134 | 37.134 | 37.134 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05807 | 0.05807 | 0.05807 | 0.0 | 0.15 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.33251 | 0.33251 | 0.33251 | 0.0 | 0.89 Other | | 0.03058 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36308.578 -36308.578 -36651.46 -36651.46 331.6234 331.6234 161167.43 161167.43 -279.14585 -279.14585 3000 -36290.896 -36290.896 -36623.125 -36623.125 321.32002 321.32002 161065.15 161065.15 338.39235 338.39235 Loop time of 35.6963 on 1 procs for 1000 steps with 8000 atoms Performance: 2.420 ns/day, 9.916 hours/ns, 28.014 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.25 | 35.25 | 35.25 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058155 | 0.058155 | 0.058155 | 0.0 | 0.16 Output | 5.27e-05 | 5.27e-05 | 5.27e-05 | 0.0 | 0.00 Modify | 0.35806 | 0.35806 | 0.35806 | 0.0 | 1.00 Other | | 0.03008 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36290.896 -36290.896 -36623.125 -36623.125 321.32002 321.32002 161065.15 161065.15 338.39235 338.39235 4000 -36300.181 -36300.181 -36640.087 -36640.087 328.74459 328.74459 161144.51 161144.51 -91.230722 -91.230722 Loop time of 34.938 on 1 procs for 1000 steps with 8000 atoms Performance: 2.473 ns/day, 9.705 hours/ns, 28.622 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.491 | 34.491 | 34.491 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037461 | 0.037461 | 0.037461 | 0.0 | 0.11 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.37956 | 0.37956 | 0.37956 | 0.0 | 1.09 Other | | 0.03029 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36300.181 -36300.181 -36640.087 -36640.087 328.74459 328.74459 161144.51 161144.51 -91.230722 -91.230722 5000 -36297.619 -36297.619 -36639.493 -36639.493 330.64843 330.64843 161214.94 161214.94 -407.60998 -407.60998 Loop time of 34.0662 on 1 procs for 1000 steps with 8000 atoms Performance: 2.536 ns/day, 9.463 hours/ns, 29.355 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.62 | 33.62 | 33.62 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057618 | 0.057618 | 0.057618 | 0.0 | 0.17 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.3581 | 0.3581 | 0.3581 | 0.0 | 1.05 Other | | 0.03002 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.685711582071, Press = 113.778011516064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36297.619 -36297.619 -36639.493 -36639.493 330.64843 330.64843 161214.94 161214.94 -407.60998 -407.60998 6000 -36294.779 -36294.779 -36635.961 -36635.961 329.97853 329.97853 161021.56 161021.56 599.7784 599.7784 Loop time of 34.7637 on 1 procs for 1000 steps with 8000 atoms Performance: 2.485 ns/day, 9.657 hours/ns, 28.766 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.357 | 34.357 | 34.357 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037628 | 0.037628 | 0.037628 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.33878 | 0.33878 | 0.33878 | 0.0 | 0.97 Other | | 0.03048 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.69771128203, Press = 28.9547702114004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36294.779 -36294.779 -36635.961 -36635.961 329.97853 329.97853 161021.56 161021.56 599.7784 599.7784 7000 -36301.803 -36301.803 -36644.581 -36644.581 331.5222 331.5222 161063.14 161063.14 347.506 347.506 Loop time of 35.9962 on 1 procs for 1000 steps with 8000 atoms Performance: 2.400 ns/day, 9.999 hours/ns, 27.781 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.524 | 35.524 | 35.524 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038213 | 0.038213 | 0.038213 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.38916 | 0.38916 | 0.38916 | 0.0 | 1.08 Other | | 0.04526 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.09806816357, Press = -10.0934320800595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36301.803 -36301.803 -36644.581 -36644.581 331.5222 331.5222 161063.14 161063.14 347.506 347.506 8000 -36292.244 -36292.244 -36639.292 -36639.292 335.65187 335.65187 161242.37 161242.37 -707.11145 -707.11145 Loop time of 35.0872 on 1 procs for 1000 steps with 8000 atoms Performance: 2.462 ns/day, 9.746 hours/ns, 28.500 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.646 | 34.646 | 34.646 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038154 | 0.038154 | 0.038154 | 0.0 | 0.11 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.35285 | 0.35285 | 0.35285 | 0.0 | 1.01 Other | | 0.05034 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.031867237256, Press = 2.8645890703876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36292.244 -36292.244 -36639.292 -36639.292 335.65187 335.65187 161242.37 161242.37 -707.11145 -707.11145 9000 -36302.363 -36302.363 -36644.126 -36644.126 330.54048 330.54048 161108.69 161108.69 95.494906 95.494906 Loop time of 35.2012 on 1 procs for 1000 steps with 8000 atoms Performance: 2.454 ns/day, 9.778 hours/ns, 28.408 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.824 | 34.824 | 34.824 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0375 | 0.0375 | 0.0375 | 0.0 | 0.11 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.30986 | 0.30986 | 0.30986 | 0.0 | 0.88 Other | | 0.03009 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.072366543091, Press = 3.80276327872657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36302.363 -36302.363 -36644.126 -36644.126 330.54048 330.54048 161108.69 161108.69 95.494906 95.494906 10000 -36293.27 -36293.27 -36641.624 -36641.624 336.91542 336.91542 161113.22 161113.22 222.00483 222.00483 Loop time of 37.962 on 1 procs for 1000 steps with 8000 atoms Performance: 2.276 ns/day, 10.545 hours/ns, 26.342 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.507 | 37.507 | 37.507 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037886 | 0.037886 | 0.037886 | 0.0 | 0.10 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.38633 | 0.38633 | 0.38633 | 0.0 | 1.02 Other | | 0.03054 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.114316684876, Press = 1.03224365431623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36293.27 -36293.27 -36641.624 -36641.624 336.91542 336.91542 161113.22 161113.22 222.00483 222.00483 11000 -36293.409 -36293.409 -36639.039 -36639.039 334.28084 334.28084 161176.87 161176.87 -263.67566 -263.67566 Loop time of 37.5181 on 1 procs for 1000 steps with 8000 atoms Performance: 2.303 ns/day, 10.422 hours/ns, 26.654 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.08 | 37.08 | 37.08 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038034 | 0.038034 | 0.038034 | 0.0 | 0.10 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.36947 | 0.36947 | 0.36947 | 0.0 | 0.98 Other | | 0.03047 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.188238192266, Press = 1.39797236494845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36293.409 -36293.409 -36639.039 -36639.039 334.28084 334.28084 161176.87 161176.87 -263.67566 -263.67566 12000 -36299.436 -36299.436 -36648.057 -36648.057 337.17379 337.17379 161090.12 161090.12 268.316 268.316 Loop time of 32.4638 on 1 procs for 1000 steps with 8000 atoms Performance: 2.661 ns/day, 9.018 hours/ns, 30.804 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.05 | 32.05 | 32.05 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03745 | 0.03745 | 0.03745 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.34623 | 0.34623 | 0.34623 | 0.0 | 1.07 Other | | 0.03059 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.420400345704, Press = 1.61496232678145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36299.436 -36299.436 -36648.057 -36648.057 337.17379 337.17379 161090.12 161090.12 268.316 268.316 13000 -36292.299 -36292.299 -36636.994 -36636.994 333.37613 333.37613 161149.48 161149.48 16.537325 16.537325 Loop time of 31.4479 on 1 procs for 1000 steps with 8000 atoms Performance: 2.747 ns/day, 8.736 hours/ns, 31.799 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.077 | 31.077 | 31.077 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037183 | 0.037183 | 0.037183 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.3032 | 0.3032 | 0.3032 | 0.0 | 0.96 Other | | 0.03014 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.495897837972, Press = -0.760132698874999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36292.299 -36292.299 -36636.994 -36636.994 333.37613 333.37613 161149.48 161149.48 16.537325 16.537325 14000 -36299.256 -36299.256 -36644.248 -36644.248 333.66326 333.66326 161222.07 161222.07 -521.63791 -521.63791 Loop time of 29.9171 on 1 procs for 1000 steps with 8000 atoms Performance: 2.888 ns/day, 8.310 hours/ns, 33.426 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.542 | 29.542 | 29.542 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03728 | 0.03728 | 0.03728 | 0.0 | 0.12 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.30714 | 0.30714 | 0.30714 | 0.0 | 1.03 Other | | 0.03026 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.358625883359, Press = 1.67556586497435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36299.256 -36299.256 -36644.248 -36644.248 333.66326 333.66326 161222.07 161222.07 -521.63791 -521.63791 15000 -36300.764 -36300.764 -36639.27 -36639.27 327.39042 327.39042 161022.17 161022.17 625.2159 625.2159 Loop time of 30.2293 on 1 procs for 1000 steps with 8000 atoms Performance: 2.858 ns/day, 8.397 hours/ns, 33.080 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.844 | 29.844 | 29.844 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037797 | 0.037797 | 0.037797 | 0.0 | 0.13 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.31744 | 0.31744 | 0.31744 | 0.0 | 1.05 Other | | 0.03033 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.290351423519, Press = 2.38056071231714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36300.764 -36300.764 -36639.27 -36639.27 327.39042 327.39042 161022.17 161022.17 625.2159 625.2159 16000 -36293.816 -36293.816 -36643.1 -36643.1 337.81509 337.81509 161139.84 161139.84 54.962607 54.962607 Loop time of 29.7655 on 1 procs for 1000 steps with 8000 atoms Performance: 2.903 ns/day, 8.268 hours/ns, 33.596 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.39 | 29.39 | 29.39 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037856 | 0.037856 | 0.037856 | 0.0 | 0.13 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.30753 | 0.30753 | 0.30753 | 0.0 | 1.03 Other | | 0.03001 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161431465709, Press = -1.70365585277827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36293.816 -36293.816 -36643.1 -36643.1 337.81509 337.81509 161139.84 161139.84 54.962607 54.962607 17000 -36298.644 -36298.644 -36647.797 -36647.797 337.68783 337.68783 161314.16 161314.16 -912.09679 -912.09679 Loop time of 30.2 on 1 procs for 1000 steps with 8000 atoms Performance: 2.861 ns/day, 8.389 hours/ns, 33.113 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.82 | 29.82 | 29.82 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039295 | 0.039295 | 0.039295 | 0.0 | 0.13 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.30993 | 0.30993 | 0.30993 | 0.0 | 1.03 Other | | 0.03058 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156268313331, Press = 1.73353295443879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36298.644 -36298.644 -36647.797 -36647.797 337.68783 337.68783 161314.16 161314.16 -912.09679 -912.09679 18000 -36296.817 -36296.817 -36642.596 -36642.596 334.42462 334.42462 161004.06 161004.06 802.89501 802.89501 Loop time of 29.8421 on 1 procs for 1000 steps with 8000 atoms Performance: 2.895 ns/day, 8.289 hours/ns, 33.510 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.468 | 29.468 | 29.468 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037479 | 0.037479 | 0.037479 | 0.0 | 0.13 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.30654 | 0.30654 | 0.30654 | 0.0 | 1.03 Other | | 0.03017 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.252604375982, Press = 1.97996478332017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36296.817 -36296.817 -36642.596 -36642.596 334.42462 334.42462 161004.06 161004.06 802.89501 802.89501 19000 -36293.141 -36293.141 -36637.342 -36637.342 332.89898 332.89898 161123.47 161123.47 152.8132 152.8132 Loop time of 29.9934 on 1 procs for 1000 steps with 8000 atoms Performance: 2.881 ns/day, 8.331 hours/ns, 33.341 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.617 | 29.617 | 29.617 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037905 | 0.037905 | 0.037905 | 0.0 | 0.13 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.30806 | 0.30806 | 0.30806 | 0.0 | 1.03 Other | | 0.03039 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.259624373971, Press = -0.472158388096583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36293.141 -36293.141 -36637.342 -36637.342 332.89898 332.89898 161123.47 161123.47 152.8132 152.8132 20000 -36298.992 -36298.992 -36646.283 -36646.283 335.88761 335.88761 161165.16 161165.16 -243.28242 -243.28242 Loop time of 28.9946 on 1 procs for 1000 steps with 8000 atoms Performance: 2.980 ns/day, 8.054 hours/ns, 34.489 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.623 | 28.623 | 28.623 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038756 | 0.038756 | 0.038756 | 0.0 | 0.13 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.3025 | 0.3025 | 0.3025 | 0.0 | 1.04 Other | | 0.03021 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184657938625, Press = 0.954387934019682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36298.992 -36298.992 -36646.283 -36646.283 335.88761 335.88761 161165.16 161165.16 -243.28242 -243.28242 21000 -36302.768 -36302.768 -36646.835 -36646.835 332.76871 332.76871 161062.11 161062.11 360.33727 360.33727 Loop time of 26.6587 on 1 procs for 1000 steps with 8000 atoms Performance: 3.241 ns/day, 7.405 hours/ns, 37.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.303 | 26.303 | 26.303 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035823 | 0.035823 | 0.035823 | 0.0 | 0.13 Output | 5.21e-05 | 5.21e-05 | 5.21e-05 | 0.0 | 0.00 Modify | 0.2911 | 0.2911 | 0.2911 | 0.0 | 1.09 Other | | 0.02849 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.187227090447, Press = 0.614631909241809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36302.768 -36302.768 -36646.835 -36646.835 332.76871 332.76871 161062.11 161062.11 360.33727 360.33727 22000 -36296.51 -36296.51 -36641.147 -36641.147 333.32006 333.32006 161244.46 161244.46 -618.59025 -618.59025 Loop time of 26.2928 on 1 procs for 1000 steps with 8000 atoms Performance: 3.286 ns/day, 7.304 hours/ns, 38.033 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.94 | 25.94 | 25.94 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03492 | 0.03492 | 0.03492 | 0.0 | 0.13 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.29018 | 0.29018 | 0.29018 | 0.0 | 1.10 Other | | 0.02806 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.097175602957, Press = -1.61200437684253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36296.51 -36296.51 -36641.147 -36641.147 333.32006 333.32006 161244.46 161244.46 -618.59025 -618.59025 23000 -36296.378 -36296.378 -36641.341 -36641.341 333.63537 333.63537 161265.57 161265.57 -727.42184 -727.42184 Loop time of 25.6406 on 1 procs for 1000 steps with 8000 atoms Performance: 3.370 ns/day, 7.122 hours/ns, 39.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.294 | 25.294 | 25.294 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034432 | 0.034432 | 0.034432 | 0.0 | 0.13 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.28475 | 0.28475 | 0.28475 | 0.0 | 1.11 Other | | 0.0276 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.073340569894, Press = 2.00311889116724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36296.378 -36296.378 -36641.341 -36641.341 333.63537 333.63537 161265.57 161265.57 -727.42184 -727.42184 24000 -36289.074 -36289.074 -36638.142 -36638.142 337.60538 337.60538 161041.1 161041.1 678.13352 678.13352 Loop time of 25.703 on 1 procs for 1000 steps with 8000 atoms Performance: 3.361 ns/day, 7.140 hours/ns, 38.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.354 | 25.354 | 25.354 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034653 | 0.034653 | 0.034653 | 0.0 | 0.13 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.28689 | 0.28689 | 0.28689 | 0.0 | 1.12 Other | | 0.02774 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.09128502313, Press = 0.643653456613395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36289.074 -36289.074 -36638.142 -36638.142 337.60538 337.60538 161041.1 161041.1 678.13352 678.13352 25000 -36299.793 -36299.793 -36646.959 -36646.959 335.76607 335.76607 161169.25 161169.25 -181.1638 -181.1638 Loop time of 26.0191 on 1 procs for 1000 steps with 8000 atoms Performance: 3.321 ns/day, 7.228 hours/ns, 38.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.67 | 25.67 | 25.67 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034677 | 0.034677 | 0.034677 | 0.0 | 0.13 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.28655 | 0.28655 | 0.28655 | 0.0 | 1.10 Other | | 0.02788 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164261639129, Press = -0.371508046995303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36299.793 -36299.793 -36646.959 -36646.959 335.76607 335.76607 161169.25 161169.25 -181.1638 -181.1638 26000 -36295.116 -36295.116 -36645.349 -36645.349 338.73294 338.73294 161228.87 161228.87 -610.33864 -610.33864 Loop time of 25.2793 on 1 procs for 1000 steps with 8000 atoms Performance: 3.418 ns/day, 7.022 hours/ns, 39.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.935 | 24.935 | 24.935 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034233 | 0.034233 | 0.034233 | 0.0 | 0.14 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28278 | 0.28278 | 0.28278 | 0.0 | 1.12 Other | | 0.02745 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152183457367, Press = 1.08598008360468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36295.116 -36295.116 -36645.349 -36645.349 338.73294 338.73294 161228.87 161228.87 -610.33864 -610.33864 27000 -36305.209 -36305.209 -36647.945 -36647.945 331.48116 331.48116 161007.34 161007.34 716.85031 716.85031 Loop time of 24.4049 on 1 procs for 1000 steps with 8000 atoms Performance: 3.540 ns/day, 6.779 hours/ns, 40.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.067 | 24.067 | 24.067 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033509 | 0.033509 | 0.033509 | 0.0 | 0.14 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.27776 | 0.27776 | 0.27776 | 0.0 | 1.14 Other | | 0.02677 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.082035146888, Press = 0.681619745326455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36305.209 -36305.209 -36647.945 -36647.945 331.48116 331.48116 161007.34 161007.34 716.85031 716.85031 28000 -36291.902 -36291.902 -36641.512 -36641.512 338.12974 338.12974 161164.85 161164.85 -93.915864 -93.915864 Loop time of 24.9875 on 1 procs for 1000 steps with 8000 atoms Performance: 3.458 ns/day, 6.941 hours/ns, 40.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.646 | 24.646 | 24.646 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033729 | 0.033729 | 0.033729 | 0.0 | 0.13 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.28043 | 0.28043 | 0.28043 | 0.0 | 1.12 Other | | 0.02708 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.08697769731, Press = -0.555170568551914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36291.902 -36291.902 -36641.512 -36641.512 338.12974 338.12974 161164.85 161164.85 -93.915864 -93.915864 29000 -36291.816 -36291.816 -36642.204 -36642.204 338.88199 338.88199 161226.57 161226.57 -544.53089 -544.53089 Loop time of 24.1037 on 1 procs for 1000 steps with 8000 atoms Performance: 3.585 ns/day, 6.695 hours/ns, 41.487 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.767 | 23.767 | 23.767 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033293 | 0.033293 | 0.033293 | 0.0 | 0.14 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.27652 | 0.27652 | 0.27652 | 0.0 | 1.15 Other | | 0.02651 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.107472288501, Press = 0.81211475062579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36291.816 -36291.816 -36642.204 -36642.204 338.88199 338.88199 161226.57 161226.57 -544.53089 -544.53089 30000 -36303.349 -36303.349 -36644.544 -36644.544 329.99084 329.99084 161006.63 161006.63 703.20909 703.20909 Loop time of 25.1471 on 1 procs for 1000 steps with 8000 atoms Performance: 3.436 ns/day, 6.985 hours/ns, 39.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.804 | 24.804 | 24.804 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034122 | 0.034122 | 0.034122 | 0.0 | 0.14 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.28153 | 0.28153 | 0.28153 | 0.0 | 1.12 Other | | 0.02717 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.083691101991, Press = 0.731366824607375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36303.349 -36303.349 -36644.544 -36644.544 329.99084 329.99084 161006.63 161006.63 703.20909 703.20909 31000 -36297.579 -36297.579 -36644.444 -36644.444 335.47496 335.47496 161144.81 161144.81 -38.392012 -38.392012 Loop time of 25.1216 on 1 procs for 1000 steps with 8000 atoms Performance: 3.439 ns/day, 6.978 hours/ns, 39.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.779 | 24.779 | 24.779 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034037 | 0.034037 | 0.034037 | 0.0 | 0.14 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28183 | 0.28183 | 0.28183 | 0.0 | 1.12 Other | | 0.02709 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.08617499792, Press = -0.42402209569754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36297.579 -36297.579 -36644.444 -36644.444 335.47496 335.47496 161144.81 161144.81 -38.392012 -38.392012 32000 -36300.034 -36300.034 -36647.726 -36647.726 336.27477 336.27477 161209.64 161209.64 -442.39256 -442.39256 Loop time of 24.5652 on 1 procs for 1000 steps with 8000 atoms Performance: 3.517 ns/day, 6.824 hours/ns, 40.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.226 | 24.226 | 24.226 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033509 | 0.033509 | 0.033509 | 0.0 | 0.14 Output | 5.54e-05 | 5.54e-05 | 5.54e-05 | 0.0 | 0.00 Modify | 0.27877 | 0.27877 | 0.27877 | 0.0 | 1.13 Other | | 0.02677 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.016359475149, Press = 0.523685627312225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36300.034 -36300.034 -36647.726 -36647.726 336.27477 336.27477 161209.64 161209.64 -442.39256 -442.39256 33000 -36294.556 -36294.556 -36639.28 -36639.28 333.40423 333.40423 161030.2 161030.2 653.37173 653.37173 Loop time of 25.4631 on 1 procs for 1000 steps with 8000 atoms Performance: 3.393 ns/day, 7.073 hours/ns, 39.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.116 | 25.116 | 25.116 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034106 | 0.034106 | 0.034106 | 0.0 | 0.13 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.28509 | 0.28509 | 0.28509 | 0.0 | 1.12 Other | | 0.02754 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.033242340915, Press = 0.678822993272122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36294.556 -36294.556 -36639.28 -36639.28 333.40423 333.40423 161030.2 161030.2 653.37173 653.37173 34000 -36291.126 -36291.126 -36637.492 -36637.492 334.99295 334.99295 161169.49 161169.49 -192.836 -192.836 Loop time of 25.2733 on 1 procs for 1000 steps with 8000 atoms Performance: 3.419 ns/day, 7.020 hours/ns, 39.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.929 | 24.929 | 24.929 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034136 | 0.034136 | 0.034136 | 0.0 | 0.14 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.28319 | 0.28319 | 0.28319 | 0.0 | 1.12 Other | | 0.02741 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.056279311009, Press = -0.678135723716953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36291.126 -36291.126 -36637.492 -36637.492 334.99295 334.99295 161169.49 161169.49 -192.836 -192.836 35000 -36300.176 -36300.176 -36639.497 -36639.497 328.17852 328.17852 161284.99 161284.99 -911.29186 -911.29186 Loop time of 25.1761 on 1 procs for 1000 steps with 8000 atoms Performance: 3.432 ns/day, 6.993 hours/ns, 39.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.833 | 24.833 | 24.833 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034 | 0.034 | 0.034 | 0.0 | 0.14 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.28167 | 0.28167 | 0.28167 | 0.0 | 1.12 Other | | 0.02719 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.097507916001, Press = 0.735942336535905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36300.176 -36300.176 -36639.497 -36639.497 328.17852 328.17852 161284.99 161284.99 -911.29186 -911.29186 36000 -36296.53 -36296.53 -36639.585 -36639.585 331.78979 331.78979 161047.12 161047.12 521.16843 521.16843 Loop time of 25.185 on 1 procs for 1000 steps with 8000 atoms Performance: 3.431 ns/day, 6.996 hours/ns, 39.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.841 | 24.841 | 24.841 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034035 | 0.034035 | 0.034035 | 0.0 | 0.14 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.28255 | 0.28255 | 0.28255 | 0.0 | 1.12 Other | | 0.02715 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.083992531314, Press = 0.605216401781208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36296.53 -36296.53 -36639.585 -36639.585 331.78979 331.78979 161047.12 161047.12 521.16843 521.16843 37000 -36298.685 -36298.685 -36643.869 -36643.869 333.84972 333.84972 161093.87 161093.87 236.35621 236.35621 Loop time of 25.1528 on 1 procs for 1000 steps with 8000 atoms Performance: 3.435 ns/day, 6.987 hours/ns, 39.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.81 | 24.81 | 24.81 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033834 | 0.033834 | 0.033834 | 0.0 | 0.13 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.28147 | 0.28147 | 0.28147 | 0.0 | 1.12 Other | | 0.02707 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 161134.542286025 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0