# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.518121123313904*${_u_distance} variable latticeconst_converted equal 3.518121123313904*1 lattice fcc ${latticeconst_converted} lattice fcc 3.5181211233139 Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000361204 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43544.4051709683 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43544.4051709683*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43544.4051709683 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17390.503 -17390.503 -17542.035 -17542.035 293.15 293.15 43544.405 43544.405 3717.0104 3717.0104 1000 -17233.133 -17233.133 -17385.042 -17385.042 293.87827 293.87827 43824.501 43824.501 2530.1365 2530.1365 Loop time of 66.1208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.367 hours/ns, 15.124 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.48 | 65.48 | 65.48 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16693 | 0.16693 | 0.16693 | 0.0 | 0.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.41046 | 0.41046 | 0.41046 | 0.0 | 0.62 Other | | 0.06309 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17233.133 -17233.133 -17385.042 -17385.042 293.87827 293.87827 43824.501 43824.501 2530.1365 2530.1365 2000 -17241.646 -17241.646 -17389.814 -17389.814 286.64163 286.64163 43878.22 43878.22 29.157509 29.157509 Loop time of 65.3114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.142 hours/ns, 15.311 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.71 | 64.71 | 64.71 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12804 | 0.12804 | 0.12804 | 0.0 | 0.20 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.45044 | 0.45044 | 0.45044 | 0.0 | 0.69 Other | | 0.02287 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33352e+06 ave 1.33352e+06 max 1.33352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333522 Ave neighs/atom = 333.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17241.646 -17241.646 -17389.814 -17389.814 286.64163 286.64163 43878.22 43878.22 29.157509 29.157509 3000 -17241.318 -17241.318 -17391.284 -17391.284 290.11899 290.11899 43899.029 43899.029 -910.97143 -910.97143 Loop time of 68.3588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.989 hours/ns, 14.629 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.838 | 67.838 | 67.838 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10806 | 0.10806 | 0.10806 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39 | 0.39 | 0.39 | 0.0 | 0.57 Other | | 0.02301 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33056e+06 ave 1.33056e+06 max 1.33056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330562 Ave neighs/atom = 332.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17241.318 -17241.318 -17391.284 -17391.284 290.11899 290.11899 43899.029 43899.029 -910.97143 -910.97143 4000 -17237.75 -17237.75 -17387.651 -17387.651 289.99301 289.99301 43887.026 43887.026 -158.63653 -158.63653 Loop time of 67.5208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.756 hours/ns, 14.810 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.041 | 67.041 | 67.041 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14769 | 0.14769 | 0.14769 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2896 | 0.2896 | 0.2896 | 0.0 | 0.43 Other | | 0.04293 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32855e+06 ave 1.32855e+06 max 1.32855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328548 Ave neighs/atom = 332.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17237.75 -17237.75 -17387.651 -17387.651 289.99301 289.99301 43887.026 43887.026 -158.63653 -158.63653 5000 -17242.891 -17242.891 -17393.722 -17393.722 291.7925 291.7925 43862.832 43862.832 445.60455 445.60455 Loop time of 77.9984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.666 hours/ns, 12.821 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.394 | 77.394 | 77.394 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41168 | 0.41168 | 0.41168 | 0.0 | 0.53 Other | | 0.08344 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33055e+06 ave 1.33055e+06 max 1.33055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330552 Ave neighs/atom = 332.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.037325253834, Press = 241.717529372602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17242.891 -17242.891 -17393.722 -17393.722 291.7925 291.7925 43862.832 43862.832 445.60455 445.60455 6000 -17238.608 -17238.608 -17389.123 -17389.123 291.18239 291.18239 43846.547 43846.547 1368.8058 1368.8058 Loop time of 79.5723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.103 hours/ns, 12.567 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.956 | 78.956 | 78.956 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16862 | 0.16862 | 0.16862 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4047 | 0.4047 | 0.4047 | 0.0 | 0.51 Other | | 0.04317 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33058e+06 ave 1.33058e+06 max 1.33058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330582 Ave neighs/atom = 332.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.662095957332, Press = 11.225987610668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17238.608 -17238.608 -17389.123 -17389.123 291.18239 291.18239 43846.547 43846.547 1368.8058 1368.8058 7000 -17243.381 -17243.381 -17391.483 -17391.483 286.51279 286.51279 43872.321 43872.321 58.535245 58.535245 Loop time of 82.7861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.996 hours/ns, 12.079 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.07 | 82.07 | 82.07 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16817 | 0.16817 | 0.16817 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.52456 | 0.52456 | 0.52456 | 0.0 | 0.63 Other | | 0.02296 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33192e+06 ave 1.33192e+06 max 1.33192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331916 Ave neighs/atom = 332.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.009686346539, Press = -9.88870572880322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17243.381 -17243.381 -17391.483 -17391.483 286.51279 286.51279 43872.321 43872.321 58.535245 58.535245 8000 -17239.238 -17239.238 -17388.433 -17388.433 288.62877 288.62877 43921.437 43921.437 -1669.6354 -1669.6354 Loop time of 80.6519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.403 hours/ns, 12.399 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.974 | 79.974 | 79.974 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1774 | 0.1774 | 0.1774 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43733 | 0.43733 | 0.43733 | 0.0 | 0.54 Other | | 0.06328 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33111e+06 ave 1.33111e+06 max 1.33111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331106 Ave neighs/atom = 332.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.767086103224, Press = -12.4734334460068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17239.238 -17239.238 -17388.433 -17388.433 288.62877 288.62877 43921.437 43921.437 -1669.6354 -1669.6354 9000 -17241.836 -17241.836 -17395.311 -17395.311 296.90763 296.90763 43954.762 43954.762 -3094.1454 -3094.1454 Loop time of 80.3886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.330 hours/ns, 12.440 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.851 | 79.851 | 79.851 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11856 | 0.11856 | 0.11856 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37546 | 0.37546 | 0.37546 | 0.0 | 0.47 Other | | 0.04324 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32842e+06 ave 1.32842e+06 max 1.32842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328424 Ave neighs/atom = 332.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110849920508, Press = 3.39968821229136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17241.836 -17241.836 -17395.311 -17395.311 296.90763 296.90763 43954.762 43954.762 -3094.1454 -3094.1454 10000 -17238.566 -17238.566 -17390.625 -17390.625 294.16965 294.16965 43895.746 43895.746 -618.11843 -618.11843 Loop time of 74.492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.692 hours/ns, 13.424 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.845 | 73.845 | 73.845 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41514 | 0.41514 | 0.41514 | 0.0 | 0.56 Other | | 0.08342 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32605e+06 ave 1.32605e+06 max 1.32605e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326046 Ave neighs/atom = 331.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.214313350489, Press = 10.0932905494261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17238.566 -17238.566 -17390.625 -17390.625 294.16965 294.16965 43895.746 43895.746 -618.11843 -618.11843 11000 -17238.405 -17238.405 -17391.603 -17391.603 296.37063 296.37063 43859.194 43859.194 840.24345 840.24345 Loop time of 91.9788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.550 hours/ns, 10.872 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.307 | 91.307 | 91.307 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2182 | 0.2182 | 0.2182 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39102 | 0.39102 | 0.39102 | 0.0 | 0.43 Other | | 0.06292 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32953e+06 ave 1.32953e+06 max 1.32953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329528 Ave neighs/atom = 332.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115503860493, Press = 3.82842263839537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17238.405 -17238.405 -17391.603 -17391.603 296.37063 296.37063 43859.194 43859.194 840.24345 840.24345 12000 -17237.472 -17237.472 -17393.043 -17393.043 300.96371 300.96371 43873.81 43873.81 102.01102 102.01102 Loop time of 92.0215 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.562 hours/ns, 10.867 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.355 | 91.355 | 91.355 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47523 | 0.47523 | 0.47523 | 0.0 | 0.52 Other | | 0.08312 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33098e+06 ave 1.33098e+06 max 1.33098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330980 Ave neighs/atom = 332.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.37526050791, Press = -0.825939618083065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17237.472 -17237.472 -17393.043 -17393.043 300.96371 300.96371 43873.81 43873.81 102.01102 102.01102 13000 -17237.356 -17237.356 -17390.473 -17390.473 296.21493 296.21493 43898.252 43898.252 -782.15415 -782.15415 Loop time of 87.3212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.256 hours/ns, 11.452 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.645 | 86.645 | 86.645 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19877 | 0.19877 | 0.19877 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4547 | 0.4547 | 0.4547 | 0.0 | 0.52 Other | | 0.02295 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329830 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.40856105484, Press = -10.1180298095276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17237.356 -17237.356 -17390.473 -17390.473 296.21493 296.21493 43898.252 43898.252 -782.15415 -782.15415 14000 -17237.749 -17237.749 -17389.492 -17389.492 293.55741 293.55741 43953.491 43953.491 -2796.8928 -2796.8928 Loop time of 91.0817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.300 hours/ns, 10.979 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.284 | 90.284 | 90.284 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22867 | 0.22867 | 0.22867 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52558 | 0.52558 | 0.52558 | 0.0 | 0.58 Other | | 0.04316 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32869e+06 ave 1.32869e+06 max 1.32869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328686 Ave neighs/atom = 332.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.362599452318, Press = -2.13623138203305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17237.749 -17237.749 -17389.492 -17389.492 293.55741 293.55741 43953.491 43953.491 -2796.8928 -2796.8928 15000 -17237.095 -17237.095 -17387.212 -17387.212 290.4122 290.4122 43894.154 43894.154 -542.87211 -542.87211 Loop time of 86.1264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.924 hours/ns, 11.611 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.553 | 85.553 | 85.553 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17906 | 0.17906 | 0.17906 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35073 | 0.35073 | 0.35073 | 0.0 | 0.41 Other | | 0.04329 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32749e+06 ave 1.32749e+06 max 1.32749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327488 Ave neighs/atom = 331.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.321286885976, Press = 2.38930330643794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17237.095 -17237.095 -17387.212 -17387.212 290.4122 290.4122 43894.154 43894.154 -542.87211 -542.87211 16000 -17238.933 -17238.933 -17392.021 -17392.021 296.15823 296.15823 43896.821 43896.821 -841.54108 -841.54108 Loop time of 88.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.673 hours/ns, 11.259 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.061 | 88.061 | 88.061 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17346 | 0.17346 | 0.17346 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50344 | 0.50344 | 0.50344 | 0.0 | 0.57 Other | | 0.08301 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32917e+06 ave 1.32917e+06 max 1.32917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329172 Ave neighs/atom = 332.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.530989732064, Press = 1.18177503892961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17238.933 -17238.933 -17392.021 -17392.021 296.15823 296.15823 43896.821 43896.821 -841.54108 -841.54108 17000 -17239.131 -17239.131 -17391.061 -17391.061 293.91869 293.91869 43889.295 43889.295 -391.14539 -391.14539 Loop time of 100.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.957 hours/ns, 9.936 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.87 | 99.87 | 99.87 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18835 | 0.18835 | 0.18835 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51437 | 0.51437 | 0.51437 | 0.0 | 0.51 Other | | 0.07282 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32857e+06 ave 1.32857e+06 max 1.32857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328574 Ave neighs/atom = 332.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.588709536277, Press = 2.568672098963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17239.131 -17239.131 -17391.061 -17391.061 293.91869 293.91869 43889.295 43889.295 -391.14539 -391.14539 18000 -17239.962 -17239.962 -17392.046 -17392.046 294.21832 294.21832 43855.251 43855.251 891.80055 891.80055 Loop time of 100.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.978 hours/ns, 9.929 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.03 | 100.03 | 100.03 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24441 | 0.24441 | 0.24441 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39758 | 0.39758 | 0.39758 | 0.0 | 0.39 Other | | 0.04309 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33008e+06 ave 1.33008e+06 max 1.33008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330082 Ave neighs/atom = 332.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.595747399971, Press = 4.28450199753393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17239.962 -17239.962 -17392.046 -17392.046 294.21832 294.21832 43855.251 43855.251 891.80055 891.80055 19000 -17238.668 -17238.668 -17389.875 -17389.875 292.51875 292.51875 43809.99 43809.99 2660.1344 2660.1344 Loop time of 98.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.260 hours/ns, 10.190 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.31 | 97.31 | 97.31 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15809 | 0.15809 | 0.15809 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54476 | 0.54476 | 0.54476 | 0.0 | 0.56 Other | | 0.1231 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33112e+06 ave 1.33112e+06 max 1.33112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331120 Ave neighs/atom = 332.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.541195234013, Press = 1.68048729052267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17238.668 -17238.668 -17389.875 -17389.875 292.51875 292.51875 43809.99 43809.99 2660.1344 2660.1344 20000 -17245.988 -17245.988 -17393.749 -17393.749 285.85445 285.85445 43841.551 43841.551 1206.3494 1206.3494 Loop time of 97.7393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.150 hours/ns, 10.231 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.901 | 96.901 | 96.901 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12871 | 0.12871 | 0.12871 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.60659 | 0.60659 | 0.60659 | 0.0 | 0.62 Other | | 0.1033 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33401e+06 ave 1.33401e+06 max 1.33401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1334014 Ave neighs/atom = 333.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.452560822594, Press = -1.74736029159655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17245.988 -17245.988 -17393.749 -17393.749 285.85445 285.85445 43841.551 43841.551 1206.3494 1206.3494 21000 -17236.795 -17236.795 -17391.015 -17391.015 298.34881 298.34881 43875.56 43875.56 160.7287 160.7287 Loop time of 97.3119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.031 hours/ns, 10.276 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.634 | 96.634 | 96.634 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46626 | 0.46626 | 0.46626 | 0.0 | 0.48 Other | | 0.06305 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33169e+06 ave 1.33169e+06 max 1.33169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331686 Ave neighs/atom = 332.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.391228524654, Press = -1.18053126805451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17236.795 -17236.795 -17391.015 -17391.015 298.34881 298.34881 43875.56 43875.56 160.7287 160.7287 22000 -17240.716 -17240.716 -17393.731 -17393.731 296.01751 296.01751 43900.101 43900.101 -911.61136 -911.61136 Loop time of 94.3788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.915 ns/day, 26.216 hours/ns, 10.596 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.596 | 93.596 | 93.596 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26874 | 0.26874 | 0.26874 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49045 | 0.49045 | 0.49045 | 0.0 | 0.52 Other | | 0.02308 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32978e+06 ave 1.32978e+06 max 1.32978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329776 Ave neighs/atom = 332.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434431826518, Press = -1.50511706547209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17240.716 -17240.716 -17393.731 -17393.731 296.01751 296.01751 43900.101 43900.101 -911.61136 -911.61136 23000 -17243.982 -17243.982 -17394.112 -17394.112 290.43596 290.43596 43922.247 43922.247 -1884.5784 -1884.5784 Loop time of 94.0264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.919 ns/day, 26.118 hours/ns, 10.635 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.15 | 93.15 | 93.15 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22843 | 0.22843 | 0.22843 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56444 | 0.56444 | 0.56444 | 0.0 | 0.60 Other | | 0.08311 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3289e+06 ave 1.3289e+06 max 1.3289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328900 Ave neighs/atom = 332.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.457290868326, Press = 0.429833323620826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17243.982 -17243.982 -17394.112 -17394.112 290.43596 290.43596 43922.247 43922.247 -1884.5784 -1884.5784 24000 -17237.006 -17237.006 -17388.169 -17388.169 292.43481 292.43481 43885.393 43885.393 -171.72081 -171.72081 Loop time of 91.1842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.329 hours/ns, 10.967 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.448 | 90.448 | 90.448 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21824 | 0.21824 | 0.21824 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49463 | 0.49463 | 0.49463 | 0.0 | 0.54 Other | | 0.02317 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32634e+06 ave 1.32634e+06 max 1.32634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326342 Ave neighs/atom = 331.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376651717092, Press = 2.88798594560169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17237.006 -17237.006 -17388.169 -17388.169 292.43481 292.43481 43885.393 43885.393 -171.72081 -171.72081 25000 -17242.603 -17242.603 -17392.638 -17392.638 290.25269 290.25269 43855.895 43855.895 779.05995 779.05995 Loop time of 84.2631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.406 hours/ns, 11.868 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.704 | 83.704 | 83.704 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17849 | 0.17849 | 0.17849 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29722 | 0.29722 | 0.29722 | 0.0 | 0.35 Other | | 0.08327 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3296e+06 ave 1.3296e+06 max 1.3296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329602 Ave neighs/atom = 332.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.342518332659, Press = 1.51616137638275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17242.603 -17242.603 -17392.638 -17392.638 290.25269 290.25269 43855.895 43855.895 779.05995 779.05995 26000 -17240.538 -17240.538 -17388.479 -17388.479 286.20193 286.20193 43846.554 43846.554 1310.3038 1310.3038 Loop time of 84.2213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.395 hours/ns, 11.873 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.518 | 83.518 | 83.518 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1645 | 0.1645 | 0.1645 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47525 | 0.47525 | 0.47525 | 0.0 | 0.56 Other | | 0.06317 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33143e+06 ave 1.33143e+06 max 1.33143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331432 Ave neighs/atom = 332.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 43878.0931393924 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0