# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.05616620182991*${_u_distance} variable latticeconst_converted equal 4.05616620182991*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05616620182991 Lattice spacing in x,y,z = 4.05617 4.05617 4.05617 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5617 40.5617 40.5617) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000594139 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66734.0105788438 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66734.0105788438/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66734.0105788438/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66734.0105788438/(1*1*${_u_distance}) variable V0_metal equal 66734.0105788438/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66734.0105788438*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66734.0105788438 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15028.331 -15028.331 -15200.54 -15200.54 333.15 333.15 66734.011 66734.011 2756.379 2756.379 1000 -14828.437 -14828.437 -15008.936 -15008.936 349.18835 349.18835 68267.153 68267.153 262.0254 262.0254 Loop time of 62.4937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.383 ns/day, 17.359 hours/ns, 16.002 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.031 | 62.031 | 62.031 | 0.0 | 99.26 Neigh | 0.016148 | 0.016148 | 0.016148 | 0.0 | 0.03 Comm | 0.07956 | 0.07956 | 0.07956 | 0.0 | 0.13 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.34707 | 0.34707 | 0.34707 | 0.0 | 0.56 Other | | 0.01974 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 422020 ave 422020 max 422020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422020 Ave neighs/atom = 105.505 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14828.437 -14828.437 -15008.936 -15008.936 349.18835 349.18835 68267.153 68267.153 262.0254 262.0254 2000 -14848.636 -14848.636 -15020.175 -15020.175 331.85333 331.85333 68156.031 68156.031 881.24706 881.24706 Loop time of 60.2909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.433 ns/day, 16.747 hours/ns, 16.586 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.914 | 59.914 | 59.914 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079578 | 0.079578 | 0.079578 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27765 | 0.27765 | 0.27765 | 0.0 | 0.46 Other | | 0.0199 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425236 ave 425236 max 425236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425236 Ave neighs/atom = 106.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14848.636 -14848.636 -15020.175 -15020.175 331.85333 331.85333 68156.031 68156.031 881.24706 881.24706 3000 -14852.186 -14852.186 -15022.217 -15022.217 328.93587 328.93587 68208.769 68208.769 -812.4839 -812.4839 Loop time of 59.7492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.597 hours/ns, 16.737 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.273 | 59.273 | 59.273 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069514 | 0.069514 | 0.069514 | 0.0 | 0.12 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.3566 | 0.3566 | 0.3566 | 0.0 | 0.60 Other | | 0.04987 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426346 ave 426346 max 426346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426346 Ave neighs/atom = 106.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14852.186 -14852.186 -15022.217 -15022.217 328.93587 328.93587 68208.769 68208.769 -812.4839 -812.4839 4000 -14845.778 -14845.778 -15021.833 -15021.833 340.59138 340.59138 68140.448 68140.448 1077.566 1077.566 Loop time of 57.0574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.849 hours/ns, 17.526 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.622 | 56.622 | 56.622 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29645 | 0.29645 | 0.29645 | 0.0 | 0.52 Other | | 0.01957 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425192 ave 425192 max 425192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425192 Ave neighs/atom = 106.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14845.778 -14845.778 -15021.833 -15021.833 340.59138 340.59138 68140.448 68140.448 1077.566 1077.566 5000 -14845.883 -14845.883 -15018.484 -15018.484 333.9085 333.9085 68159.33 68159.33 1271.9958 1271.9958 Loop time of 50.1452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.723 ns/day, 13.929 hours/ns, 19.942 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.76 | 49.76 | 49.76 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059021 | 0.059021 | 0.059021 | 0.0 | 0.12 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28608 | 0.28608 | 0.28608 | 0.0 | 0.57 Other | | 0.03965 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426904 ave 426904 max 426904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426904 Ave neighs/atom = 106.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.050931708893, Press = -356.843850955835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14845.883 -14845.883 -15018.484 -15018.484 333.9085 333.9085 68159.33 68159.33 1271.9958 1271.9958 6000 -14853.807 -14853.807 -15022.987 -15022.987 327.29059 327.29059 68121.949 68121.949 1245.9883 1245.9883 Loop time of 47.1875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.108 hours/ns, 21.192 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.894 | 46.894 | 46.894 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039124 | 0.039124 | 0.039124 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21509 | 0.21509 | 0.21509 | 0.0 | 0.46 Other | | 0.03954 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426080 ave 426080 max 426080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426080 Ave neighs/atom = 106.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.000696799576, Press = 3.37017611546361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14853.807 -14853.807 -15022.987 -15022.987 327.29059 327.29059 68121.949 68121.949 1245.9883 1245.9883 7000 -14845.052 -14845.052 -15017.952 -15017.952 334.48764 334.48764 68189.258 68189.258 453.76418 453.76418 Loop time of 52.511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.586 hours/ns, 19.044 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.053 | 52.053 | 52.053 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058561 | 0.058561 | 0.058561 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35911 | 0.35911 | 0.35911 | 0.0 | 0.68 Other | | 0.03999 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427042 ave 427042 max 427042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427042 Ave neighs/atom = 106.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.199737485146, Press = -17.4753411639083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14845.052 -14845.052 -15017.952 -15017.952 334.48764 334.48764 68189.258 68189.258 453.76418 453.76418 8000 -14851.905 -14851.905 -15025.051 -15025.051 334.96265 334.96265 68135.498 68135.498 460.60434 460.60434 Loop time of 56.9535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.820 hours/ns, 17.558 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.506 | 56.506 | 56.506 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058797 | 0.058797 | 0.058797 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32932 | 0.32932 | 0.32932 | 0.0 | 0.58 Other | | 0.05939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425724 ave 425724 max 425724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425724 Ave neighs/atom = 106.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.248169924077, Press = -11.9405319212291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14851.905 -14851.905 -15025.051 -15025.051 334.96265 334.96265 68135.498 68135.498 460.60434 460.60434 9000 -14847.246 -14847.246 -15021.339 -15021.339 336.79598 336.79598 68186.099 68186.099 -50.7197 -50.7197 Loop time of 56.5405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.528 ns/day, 15.706 hours/ns, 17.686 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.123 | 56.123 | 56.123 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078684 | 0.078684 | 0.078684 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29909 | 0.29909 | 0.29909 | 0.0 | 0.53 Other | | 0.03948 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426602 ave 426602 max 426602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426602 Ave neighs/atom = 106.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140315650922, Press = -21.8752642178385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14847.246 -14847.246 -15021.339 -15021.339 336.79598 336.79598 68186.099 68186.099 -50.7197 -50.7197 10000 -14846.495 -14846.495 -15021.81 -15021.81 339.15916 339.15916 68118.481 68118.481 1582.2019 1582.2019 Loop time of 56.8887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.519 ns/day, 15.802 hours/ns, 17.578 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.31 | 56.31 | 56.31 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13907 | 0.13907 | 0.13907 | 0.0 | 0.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.40394 | 0.40394 | 0.40394 | 0.0 | 0.71 Other | | 0.03613 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425570 ave 425570 max 425570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425570 Ave neighs/atom = 106.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208061225489, Press = -12.4284053999226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14846.495 -14846.495 -15021.81 -15021.81 339.15916 339.15916 68118.481 68118.481 1582.2019 1582.2019 11000 -14848.774 -14848.774 -15020.285 -15020.285 331.79971 331.79971 68266.676 68266.676 -1790.7851 -1790.7851 Loop time of 56.6495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.736 hours/ns, 17.652 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.118 | 56.118 | 56.118 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098238 | 0.098238 | 0.098238 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39374 | 0.39374 | 0.39374 | 0.0 | 0.70 Other | | 0.03954 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426792 ave 426792 max 426792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426792 Ave neighs/atom = 106.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.380251042306, Press = -12.2450389976315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14848.774 -14848.774 -15020.285 -15020.285 331.79971 331.79971 68266.676 68266.676 -1790.7851 -1790.7851 12000 -14849.659 -14849.659 -15018.926 -15018.926 327.45768 327.45768 68232 68232 -733.48799 -733.48799 Loop time of 56.9703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.825 hours/ns, 17.553 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.535 | 56.535 | 56.535 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079663 | 0.079663 | 0.079663 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29588 | 0.29588 | 0.29588 | 0.0 | 0.52 Other | | 0.0596 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424068 ave 424068 max 424068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424068 Ave neighs/atom = 106.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.212382210683, Press = -7.04380087958181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14849.659 -14849.659 -15018.926 -15018.926 327.45768 327.45768 68232 68232 -733.48799 -733.48799 13000 -14848.336 -14848.336 -15020.578 -15020.578 333.21228 333.21228 68212.355 68212.355 -499.35113 -499.35113 Loop time of 56.3704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.658 hours/ns, 17.740 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.998 | 55.998 | 55.998 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07859 | 0.07859 | 0.07859 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27433 | 0.27433 | 0.27433 | 0.0 | 0.49 Other | | 0.01946 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424766 ave 424766 max 424766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424766 Ave neighs/atom = 106.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.252560702859, Press = -3.95149459994172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14848.336 -14848.336 -15020.578 -15020.578 333.21228 333.21228 68212.355 68212.355 -499.35113 -499.35113 14000 -14849.484 -14849.484 -15020.484 -15020.484 330.81055 330.81055 68190.085 68190.085 -29.221557 -29.221557 Loop time of 49.0874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.635 hours/ns, 20.372 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.63 | 48.63 | 48.63 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078763 | 0.078763 | 0.078763 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35895 | 0.35895 | 0.35895 | 0.0 | 0.73 Other | | 0.01957 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425448 ave 425448 max 425448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425448 Ave neighs/atom = 106.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.308469318343, Press = -4.05569250807693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14849.484 -14849.484 -15020.484 -15020.484 330.81055 330.81055 68190.085 68190.085 -29.221557 -29.221557 15000 -14846.689 -14846.689 -15018.541 -15018.541 332.45794 332.45794 68275.324 68275.324 -1610.7367 -1610.7367 Loop time of 50.9495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.153 hours/ns, 19.627 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.552 | 50.552 | 50.552 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11896 | 0.11896 | 0.11896 | 0.0 | 0.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23889 | 0.23889 | 0.23889 | 0.0 | 0.47 Other | | 0.03968 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425820 ave 425820 max 425820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425820 Ave neighs/atom = 106.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.223045755129, Press = -3.67157224851545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14846.689 -14846.689 -15018.541 -15018.541 332.45794 332.45794 68275.324 68275.324 -1610.7367 -1610.7367 16000 -14851.965 -14851.965 -15022.642 -15022.642 330.18576 330.18576 68119.391 68119.391 1344.0968 1344.0968 Loop time of 51.6691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.672 ns/day, 14.353 hours/ns, 19.354 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.207 | 51.207 | 51.207 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31198 | 0.31198 | 0.31198 | 0.0 | 0.60 Other | | 0.04126 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423912 ave 423912 max 423912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423912 Ave neighs/atom = 105.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.093975739764, Press = -3.47635095012791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14851.965 -14851.965 -15022.642 -15022.642 330.18576 330.18576 68119.391 68119.391 1344.0968 1344.0968 17000 -14843.939 -14843.939 -15019.257 -15019.257 339.16379 339.16379 68232.92 68232.92 -610.61387 -610.61387 Loop time of 47.0514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.836 ns/day, 13.070 hours/ns, 21.253 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.753 | 46.753 | 46.753 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039729 | 0.039729 | 0.039729 | 0.0 | 0.08 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.23888 | 0.23888 | 0.23888 | 0.0 | 0.51 Other | | 0.01951 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426960 ave 426960 max 426960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426960 Ave neighs/atom = 106.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.083080390291, Press = -2.88626679670823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14843.939 -14843.939 -15019.257 -15019.257 339.16379 339.16379 68232.92 68232.92 -610.61387 -610.61387 18000 -14848.725 -14848.725 -15020.624 -15020.624 332.54948 332.54948 68139.558 68139.558 1162.4431 1162.4431 Loop time of 52.488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.580 hours/ns, 19.052 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.01 | 52.01 | 52.01 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099005 | 0.099005 | 0.099005 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31953 | 0.31953 | 0.31953 | 0.0 | 0.61 Other | | 0.05967 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425208 ave 425208 max 425208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425208 Ave neighs/atom = 106.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.061676215913, Press = -2.77727765092049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14848.725 -14848.725 -15020.624 -15020.624 332.54948 332.54948 68139.558 68139.558 1162.4431 1162.4431 19000 -14850.97 -14850.97 -15022.33 -15022.33 331.50864 331.50864 68178.243 68178.243 -91.747991 -91.747991 Loop time of 50.8035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.112 hours/ns, 19.684 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.506 | 50.506 | 50.506 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038682 | 0.038682 | 0.038682 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23932 | 0.23932 | 0.23932 | 0.0 | 0.47 Other | | 0.01959 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426832 ave 426832 max 426832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426832 Ave neighs/atom = 106.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.001558409385, Press = -0.645996674628158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14850.97 -14850.97 -15022.33 -15022.33 331.50864 331.50864 68178.243 68178.243 -91.747991 -91.747991 20000 -14848.392 -14848.392 -15017.885 -15017.885 327.89635 327.89635 68238.984 68238.984 -719.34321 -719.34321 Loop time of 45.7259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.702 hours/ns, 21.869 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.392 | 45.392 | 45.392 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073795 | 0.073795 | 0.073795 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2199 | 0.2199 | 0.2199 | 0.0 | 0.48 Other | | 0.04008 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425784 ave 425784 max 425784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425784 Ave neighs/atom = 106.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146880039347, Press = 2.85323425984635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14848.392 -14848.392 -15017.885 -15017.885 327.89635 327.89635 68238.984 68238.984 -719.34321 -719.34321 21000 -14847.28 -14847.28 -15020.068 -15020.068 334.27161 334.27161 68230.613 68230.613 -1006.7228 -1006.7228 Loop time of 48.459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.461 hours/ns, 20.636 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.142 | 48.142 | 48.142 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078766 | 0.078766 | 0.078766 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19836 | 0.19836 | 0.19836 | 0.0 | 0.41 Other | | 0.03963 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425150 ave 425150 max 425150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425150 Ave neighs/atom = 106.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.133058224438, Press = -1.45837091290678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14847.28 -14847.28 -15020.068 -15020.068 334.27161 334.27161 68230.613 68230.613 -1006.7228 -1006.7228 22000 -14851.513 -14851.513 -15021.252 -15021.252 328.36982 328.36982 68223.361 68223.361 -862.075 -862.075 Loop time of 51.0199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.172 hours/ns, 19.600 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.563 | 50.563 | 50.563 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099119 | 0.099119 | 0.099119 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31856 | 0.31856 | 0.31856 | 0.0 | 0.62 Other | | 0.03957 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425078 ave 425078 max 425078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425078 Ave neighs/atom = 106.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203791510508, Press = -2.7883777341946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14851.513 -14851.513 -15021.252 -15021.252 328.36982 328.36982 68223.361 68223.361 -862.075 -862.075 23000 -14845.24 -14845.24 -15019.325 -15019.325 336.7794 336.7794 68273.612 68273.612 -1672.2927 -1672.2927 Loop time of 45.7025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.695 hours/ns, 21.881 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.386 | 45.386 | 45.386 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058635 | 0.058635 | 0.058635 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23853 | 0.23853 | 0.23853 | 0.0 | 0.52 Other | | 0.01964 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424890 ave 424890 max 424890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424890 Ave neighs/atom = 106.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.237283456213, Press = -2.40113779112767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14845.24 -14845.24 -15019.325 -15019.325 336.7794 336.7794 68273.612 68273.612 -1672.2927 -1672.2927 24000 -14838.417 -14838.417 -15015.819 -15015.819 343.19641 343.19641 68207.397 68207.397 600.06545 600.06545 Loop time of 49.7291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.814 hours/ns, 20.109 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.292 | 49.292 | 49.292 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27881 | 0.27881 | 0.27881 | 0.0 | 0.56 Other | | 0.0395 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424136 ave 424136 max 424136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424136 Ave neighs/atom = 106.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231964348737, Press = -3.11738483629139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14838.417 -14838.417 -15015.819 -15015.819 343.19641 343.19641 68207.397 68207.397 600.06545 600.06545 25000 -14851.096 -14851.096 -15018.831 -15018.831 324.49487 324.49487 68185.3 68185.3 503.69574 503.69574 Loop time of 47.1727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.104 hours/ns, 21.199 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.876 | 46.876 | 46.876 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058461 | 0.058461 | 0.058461 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19918 | 0.19918 | 0.19918 | 0.0 | 0.42 Other | | 0.03944 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425756 ave 425756 max 425756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425756 Ave neighs/atom = 106.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.256839186477, Press = -2.95184940242535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14851.096 -14851.096 -15018.831 -15018.831 324.49487 324.49487 68185.3 68185.3 503.69574 503.69574 26000 -14846.353 -14846.353 -15017.935 -15017.935 331.93673 331.93673 68149.632 68149.632 1577.7654 1577.7654 Loop time of 42.8245 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.896 hours/ns, 23.351 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.556 | 42.556 | 42.556 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069511 | 0.069511 | 0.069511 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15866 | 0.15866 | 0.15866 | 0.0 | 0.37 Other | | 0.0404 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425838 ave 425838 max 425838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425838 Ave neighs/atom = 106.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.279680664643, Press = -1.59394127172566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14846.353 -14846.353 -15017.935 -15017.935 331.93673 331.93673 68149.632 68149.632 1577.7654 1577.7654 27000 -14853.008 -14853.008 -15019.864 -15019.864 322.79461 322.79461 68223.506 68223.506 -664.09975 -664.09975 Loop time of 43.5652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.101 hours/ns, 22.954 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.327 | 43.327 | 43.327 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058929 | 0.058929 | 0.058929 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1594 | 0.1594 | 0.1594 | 0.0 | 0.37 Other | | 0.01967 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426276 ave 426276 max 426276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426276 Ave neighs/atom = 106.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.226288536245, Press = -0.749926131232977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14853.008 -14853.008 -15019.864 -15019.864 322.79461 322.79461 68223.506 68223.506 -664.09975 -664.09975 28000 -14847.921 -14847.921 -15020.304 -15020.304 333.48638 333.48638 68207.098 68207.098 -368.90166 -368.90166 Loop time of 44.8851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.925 ns/day, 12.468 hours/ns, 22.279 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.527 | 44.527 | 44.527 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058829 | 0.058829 | 0.058829 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27922 | 0.27922 | 0.27922 | 0.0 | 0.62 Other | | 0.01959 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425104 ave 425104 max 425104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425104 Ave neighs/atom = 106.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 68193.7778421965 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0