# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315671682358*${_u_distance} variable latticeconst_converted equal 3.613315671682358*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331567168236 Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 kim_interactions Pt #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_000 pair_coeff * * Pt #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6305927869 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6305927869/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6305927869/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6305927869/(1*1*${_u_distance}) variable V0_metal equal 47175.6305927869/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6305927869*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6305927869 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47175.631 47175.631 3196.8327 3196.8327 1000 -13864.973 -13864.973 -14013.413 -14013.413 287.16717 287.16717 47825.014 47825.014 537.42131 537.42131 Loop time of 77.0785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.411 hours/ns, 12.974 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.756 | 76.756 | 76.756 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038231 | 0.038231 | 0.038231 | 0.0 | 0.05 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.24519 | 0.24519 | 0.24519 | 0.0 | 0.32 Other | | 0.03876 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13864.973 -13864.973 -14013.413 -14013.413 287.16717 287.16717 47825.014 47825.014 537.42131 537.42131 2000 -13882.866 -13882.866 -14014.485 -14014.485 254.62628 254.62628 47843.327 47843.327 -814.14549 -814.14549 Loop time of 81.3098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.586 hours/ns, 12.299 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.037 | 81.037 | 81.037 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057693 | 0.057693 | 0.057693 | 0.0 | 0.07 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.19659 | 0.19659 | 0.19659 | 0.0 | 0.24 Other | | 0.0186 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343684.0 ave 343684 max 343684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343684 Ave neighs/atom = 85.921000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13882.866 -13882.866 -14014.485 -14014.485 254.62628 254.62628 47843.327 47843.327 -814.14549 -814.14549 3000 -13871.4 -13871.4 -14014.097 -14014.097 276.05779 276.05779 47831.15 47831.15 118.12054 118.12054 Loop time of 82.7878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.997 hours/ns, 12.079 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.424 | 82.424 | 82.424 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098248 | 0.098248 | 0.098248 | 0.0 | 0.12 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.24606 | 0.24606 | 0.24606 | 0.0 | 0.30 Other | | 0.01986 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343716.0 ave 343716 max 343716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343716 Ave neighs/atom = 85.929000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13871.4 -13871.4 -14014.097 -14014.097 276.05779 276.05779 47831.15 47831.15 118.12054 118.12054 4000 -13882.468 -13882.468 -14019.541 -14019.541 265.17796 265.17796 47780.406 47780.406 1193.2546 1193.2546 Loop time of 83.6837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.245 hours/ns, 11.950 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.399 | 83.399 | 83.399 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058019 | 0.058019 | 0.058019 | 0.0 | 0.07 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.20772 | 0.20772 | 0.20772 | 0.0 | 0.25 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343632.0 ave 343632 max 343632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343632 Ave neighs/atom = 85.908000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13882.468 -13882.468 -14019.541 -14019.541 265.17796 265.17796 47780.406 47780.406 1193.2546 1193.2546 5000 -13871.132 -13871.132 -14015.286 -14015.286 278.87465 278.87465 47867.323 47867.323 -1901.101 -1901.101 Loop time of 87.6236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.340 hours/ns, 11.412 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.369 | 87.369 | 87.369 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03794 | 0.03794 | 0.03794 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.1981 | 0.1981 | 0.1981 | 0.0 | 0.23 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343816.0 ave 343816 max 343816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343816 Ave neighs/atom = 85.954000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 280.544042311555, Press = 443.181422205754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13871.132 -13871.132 -14015.286 -14015.286 278.87465 278.87465 47867.323 47867.323 -1901.101 -1901.101 6000 -13878.147 -13878.147 -14015.812 -14015.812 266.32176 266.32176 47828.743 47828.743 -332.34189 -332.34189 Loop time of 87.5608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.322 hours/ns, 11.421 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.223 | 87.223 | 87.223 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.12 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.21063 | 0.21063 | 0.21063 | 0.0 | 0.24 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343766.0 ave 343766 max 343766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343766 Ave neighs/atom = 85.941500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.240025236656, Press = 18.3239768105689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13878.147 -13878.147 -14015.812 -14015.812 266.32176 266.32176 47828.743 47828.743 -332.34189 -332.34189 7000 -13874.625 -13874.625 -14017.979 -14017.979 277.32796 277.32796 47781.053 47781.053 1712.3744 1712.3744 Loop time of 83.6941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.248 hours/ns, 11.948 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.355 | 83.355 | 83.355 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058012 | 0.058012 | 0.058012 | 0.0 | 0.07 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.26289 | 0.26289 | 0.26289 | 0.0 | 0.31 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343780.0 ave 343780 max 343780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343780 Ave neighs/atom = 85.945000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.404358939277, Press = 31.1220959321469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13874.625 -13874.625 -14017.979 -14017.979 277.32796 277.32796 47781.053 47781.053 1712.3744 1712.3744 8000 -13881.134 -13881.134 -14018.246 -14018.246 265.2515 265.2515 47804.874 47804.874 352.65004 352.65004 Loop time of 82.2954 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.860 hours/ns, 12.151 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.016 | 82.016 | 82.016 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038001 | 0.038001 | 0.038001 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.22278 | 0.22278 | 0.22278 | 0.0 | 0.27 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343774.0 ave 343774 max 343774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343774 Ave neighs/atom = 85.943500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.127021113834, Press = 36.8193773379133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13881.134 -13881.134 -14018.246 -14018.246 265.2515 265.2515 47804.874 47804.874 352.65004 352.65004 9000 -13874.921 -13874.921 -14017.934 -14017.934 276.66855 276.66855 47864.585 47864.585 -2205.0641 -2205.0641 Loop time of 82.2978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.861 hours/ns, 12.151 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.969 | 81.969 | 81.969 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080527 | 0.080527 | 0.080527 | 0.0 | 0.10 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20888 | 0.20888 | 0.20888 | 0.0 | 0.25 Other | | 0.03908 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343776.0 ave 343776 max 343776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343776 Ave neighs/atom = 85.944000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.99409828042, Press = 5.89021355882714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13874.921 -13874.921 -14017.934 -14017.934 276.66855 276.66855 47864.585 47864.585 -2205.0641 -2205.0641 10000 -13876.219 -13876.219 -14017.396 -14017.396 273.11728 273.11728 47830.291 47830.291 -509.6419 -509.6419 Loop time of 76.4709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.242 hours/ns, 13.077 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.23 | 76.23 | 76.23 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038136 | 0.038136 | 0.038136 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18396 | 0.18396 | 0.18396 | 0.0 | 0.24 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343756.0 ave 343756 max 343756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343756 Ave neighs/atom = 85.939000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.204177239411, Press = 6.06002431363344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13876.219 -13876.219 -14017.396 -14017.396 273.11728 273.11728 47830.291 47830.291 -509.6419 -509.6419 11000 -13878.632 -13878.632 -14019.032 -14019.032 271.61292 271.61292 47835.584 47835.584 -1026.0897 -1026.0897 Loop time of 79.5904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.108 hours/ns, 12.564 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.29 | 79.29 | 79.29 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057828 | 0.057828 | 0.057828 | 0.0 | 0.07 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.22364 | 0.22364 | 0.22364 | 0.0 | 0.28 Other | | 0.01854 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343786.0 ave 343786 max 343786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343786 Ave neighs/atom = 85.946500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.301258642591, Press = 2.06982512041826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13878.632 -13878.632 -14019.032 -14019.032 271.61292 271.61292 47835.584 47835.584 -1026.0897 -1026.0897 12000 -13874.462 -13874.462 -14015.405 -14015.405 272.66316 272.66316 47821.758 47821.758 243.04966 243.04966 Loop time of 80.9468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.067 ns/day, 22.485 hours/ns, 12.354 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.64 | 80.64 | 80.64 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038382 | 0.038382 | 0.038382 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.24916 | 0.24916 | 0.24916 | 0.0 | 0.31 Other | | 0.01922 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343698.0 ave 343698 max 343698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343698 Ave neighs/atom = 85.924500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.19903189914, Press = 5.05363705303971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13874.462 -13874.462 -14015.405 -14015.405 272.66316 272.66316 47821.758 47821.758 243.04966 243.04966 13000 -13875.791 -13875.791 -14018.385 -14018.385 275.85867 275.85867 47808.265 47808.265 302.43612 302.43612 Loop time of 82.7805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.995 hours/ns, 12.080 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.484 | 82.484 | 82.484 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038724 | 0.038724 | 0.038724 | 0.0 | 0.05 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.23546 | 0.23546 | 0.23546 | 0.0 | 0.28 Other | | 0.02196 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343692.0 ave 343692 max 343692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343692 Ave neighs/atom = 85.923000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.075268288783, Press = 4.97593559240018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13875.791 -13875.791 -14018.385 -14018.385 275.85867 275.85867 47808.265 47808.265 302.43612 302.43612 14000 -13874.115 -13874.115 -14014.247 -14014.247 271.09415 271.09415 47789.829 47789.829 1885.7096 1885.7096 Loop time of 78.5582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.822 hours/ns, 12.729 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.313 | 78.313 | 78.313 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038239 | 0.038239 | 0.038239 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18795 | 0.18795 | 0.18795 | 0.0 | 0.24 Other | | 0.01855 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343752.0 ave 343752 max 343752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343752 Ave neighs/atom = 85.938000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.155634492616, Press = 5.04604337032116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13874.115 -13874.115 -14014.247 -14014.247 271.09415 271.09415 47789.829 47789.829 1885.7096 1885.7096 15000 -13878.045 -13878.045 -14017.434 -14017.434 269.65755 269.65755 47781.089 47781.089 1654.8863 1654.8863 Loop time of 74.6335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.732 hours/ns, 13.399 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.386 | 74.386 | 74.386 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037828 | 0.037828 | 0.037828 | 0.0 | 0.05 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.19107 | 0.19107 | 0.19107 | 0.0 | 0.26 Other | | 0.01897 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343770.0 ave 343770 max 343770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343770 Ave neighs/atom = 85.942500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.115812066458, Press = 8.6090769959493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13878.045 -13878.045 -14017.434 -14017.434 269.65755 269.65755 47781.089 47781.089 1654.8863 1654.8863 16000 -13878.909 -13878.909 -14020.598 -14020.598 274.10649 274.10649 47860.186 47860.186 -2422.3069 -2422.3069 Loop time of 74.8316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.787 hours/ns, 13.363 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.551 | 74.551 | 74.551 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058087 | 0.058087 | 0.058087 | 0.0 | 0.08 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.20393 | 0.20393 | 0.20393 | 0.0 | 0.27 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343824.0 ave 343824 max 343824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343824 Ave neighs/atom = 85.956000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.163184819143, Press = 5.28611339529643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13878.909 -13878.909 -14020.598 -14020.598 274.10649 274.10649 47860.186 47860.186 -2422.3069 -2422.3069 17000 -13879.588 -13879.588 -14019.113 -14019.113 269.92201 269.92201 47827.359 47827.359 -702.47111 -702.47111 Loop time of 74.2398 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.622 hours/ns, 13.470 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.967 | 73.967 | 73.967 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067861 | 0.067861 | 0.067861 | 0.0 | 0.09 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.18589 | 0.18589 | 0.18589 | 0.0 | 0.25 Other | | 0.01894 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343706.0 ave 343706 max 343706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343706 Ave neighs/atom = 85.926500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.129050405684, Press = 4.68623886089043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13879.588 -13879.588 -14019.113 -14019.113 269.92201 269.92201 47827.359 47827.359 -702.47111 -702.47111 18000 -13875.258 -13875.258 -14014.968 -14014.968 270.27806 270.27806 47867.595 47867.595 -1805.6752 -1805.6752 Loop time of 71.7108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.920 hours/ns, 13.945 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.431 | 71.431 | 71.431 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058053 | 0.058053 | 0.058053 | 0.0 | 0.08 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.20325 | 0.20325 | 0.20325 | 0.0 | 0.28 Other | | 0.01883 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343714.0 ave 343714 max 343714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343714 Ave neighs/atom = 85.928500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.087144825222, Press = 1.93667667231444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13875.258 -13875.258 -14014.968 -14014.968 270.27806 270.27806 47867.595 47867.595 -1805.6752 -1805.6752 19000 -13872.656 -13872.656 -14016.194 -14016.194 277.6854 277.6854 47886.16 47886.16 -2887.3955 -2887.3955 Loop time of 70.4623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.573 hours/ns, 14.192 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.203 | 70.203 | 70.203 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057879 | 0.057879 | 0.057879 | 0.0 | 0.08 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.18265 | 0.18265 | 0.18265 | 0.0 | 0.26 Other | | 0.01876 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343638.0 ave 343638 max 343638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343638 Ave neighs/atom = 85.909500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.034221675642, Press = 2.31187694340678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13872.656 -13872.656 -14016.194 -14016.194 277.6854 277.6854 47886.16 47886.16 -2887.3955 -2887.3955 20000 -13876.127 -13876.127 -14017.834 -14017.834 274.14295 274.14295 47808.302 47808.302 306.16186 306.16186 Loop time of 65.2672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.130 hours/ns, 15.322 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.028 | 65.028 | 65.028 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037983 | 0.037983 | 0.037983 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18274 | 0.18274 | 0.18274 | 0.0 | 0.28 Other | | 0.01862 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343692.0 ave 343692 max 343692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343692 Ave neighs/atom = 85.923000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.123435636106, Press = 1.99221917745839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13876.127 -13876.127 -14017.834 -14017.834 274.14295 274.14295 47808.302 47808.302 306.16186 306.16186 21000 -13871.965 -13871.965 -14015.307 -14015.307 277.30485 277.30485 47850.991 47850.991 -1001.5508 -1001.5508 Loop time of 62.7764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.438 hours/ns, 15.930 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.554 | 62.554 | 62.554 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037934 | 0.037934 | 0.037934 | 0.0 | 0.06 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.16563 | 0.16563 | 0.16563 | 0.0 | 0.26 Other | | 0.01876 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343774.0 ave 343774 max 343774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343774 Ave neighs/atom = 85.943500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.163727440657, Press = 4.68607830619737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13871.965 -13871.965 -14015.307 -14015.307 277.30485 277.30485 47850.991 47850.991 -1001.5508 -1001.5508 22000 -13876.516 -13876.516 -14017.76 -14017.76 273.24622 273.24622 47800.197 47800.197 825.59208 825.59208 Loop time of 65.5358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.204 hours/ns, 15.259 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.271 | 65.271 | 65.271 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039739 | 0.039739 | 0.039739 | 0.0 | 0.06 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.20629 | 0.20629 | 0.20629 | 0.0 | 0.31 Other | | 0.01863 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343722.0 ave 343722 max 343722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343722 Ave neighs/atom = 85.930500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.259120613078, Press = 1.88657438044729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13876.516 -13876.516 -14017.76 -14017.76 273.24622 273.24622 47800.197 47800.197 825.59208 825.59208 23000 -13873.504 -13873.504 -14016.937 -14016.937 277.48138 277.48138 47826.02 47826.02 -251.23827 -251.23827 Loop time of 66.7778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.549 hours/ns, 14.975 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.397 | 66.397 | 66.397 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083111 | 0.083111 | 0.083111 | 0.0 | 0.12 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.25909 | 0.25909 | 0.25909 | 0.0 | 0.39 Other | | 0.03855 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343758.0 ave 343758 max 343758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343758 Ave neighs/atom = 85.939500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.263026108636, Press = 2.97154018416289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13873.504 -13873.504 -14016.937 -14016.937 277.48138 277.48138 47826.02 47826.02 -251.23827 -251.23827 24000 -13877.371 -13877.371 -14017.233 -14017.233 270.57149 270.57149 47782.05 47782.05 1773.7755 1773.7755 Loop time of 65.0927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.081 hours/ns, 15.363 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.82 | 64.82 | 64.82 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037812 | 0.037812 | 0.037812 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.21651 | 0.21651 | 0.21651 | 0.0 | 0.33 Other | | 0.01855 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343668.0 ave 343668 max 343668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343668 Ave neighs/atom = 85.917000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.311118890314, Press = 5.42363014679989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13877.371 -13877.371 -14017.233 -14017.233 270.57149 270.57149 47782.05 47782.05 1773.7755 1773.7755 25000 -13874.749 -13874.749 -14017.113 -14017.113 275.4119 275.4119 47835.218 47835.218 -732.25104 -732.25104 Loop time of 60.4698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.429 ns/day, 16.797 hours/ns, 16.537 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.245 | 60.245 | 60.245 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03769 | 0.03769 | 0.03769 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16821 | 0.16821 | 0.16821 | 0.0 | 0.28 Other | | 0.01849 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343730.0 ave 343730 max 343730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343730 Ave neighs/atom = 85.932500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.339454775558, Press = 4.42239608950183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13874.749 -13874.749 -14017.113 -14017.113 275.4119 275.4119 47835.218 47835.218 -732.25104 -732.25104 26000 -13876.725 -13876.725 -14017.648 -14017.648 272.62388 272.62388 47854.979 47854.979 -1680.5356 -1680.5356 Loop time of 61.6612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.128 hours/ns, 16.218 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.394 | 61.394 | 61.394 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038195 | 0.038195 | 0.038195 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.21018 | 0.21018 | 0.21018 | 0.0 | 0.34 Other | | 0.01865 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343714.0 ave 343714 max 343714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343714 Ave neighs/atom = 85.928500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.397808920215, Press = 0.667567842390168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13876.725 -13876.725 -14017.648 -14017.648 272.62388 272.62388 47854.979 47854.979 -1680.5356 -1680.5356 27000 -13873.078 -13873.078 -14015.482 -14015.482 275.49111 275.49111 47790.062 47790.062 1671.4947 1671.4947 Loop time of 62.347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.386 ns/day, 17.319 hours/ns, 16.039 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.054 | 62.054 | 62.054 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038193 | 0.038193 | 0.038193 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.23601 | 0.23601 | 0.23601 | 0.0 | 0.38 Other | | 0.01851 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343734.0 ave 343734 max 343734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343734 Ave neighs/atom = 85.933500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.38932830009, Press = 2.14910737067392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13873.078 -13873.078 -14015.482 -14015.482 275.49111 275.49111 47790.062 47790.062 1671.4947 1671.4947 28000 -13877.401 -13877.401 -14019.315 -14019.315 274.5423 274.5423 47826.952 47826.952 -624.51117 -624.51117 Loop time of 59.6486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.448 ns/day, 16.569 hours/ns, 16.765 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.409 | 59.409 | 59.409 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03776 | 0.03776 | 0.03776 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18287 | 0.18287 | 0.18287 | 0.0 | 0.31 Other | | 0.01866 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343838.0 ave 343838 max 343838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343838 Ave neighs/atom = 85.959500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.362155343815, Press = 2.49786838909338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13877.401 -13877.401 -14019.315 -14019.315 274.5423 274.5423 47826.952 47826.952 -624.51117 -624.51117 29000 -13873.808 -13873.808 -14015.494 -14015.494 274.10043 274.10043 47846.127 47846.127 -862.72402 -862.72402 Loop time of 59.8485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.444 ns/day, 16.625 hours/ns, 16.709 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.629 | 59.629 | 59.629 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037184 | 0.037184 | 0.037184 | 0.0 | 0.06 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.16392 | 0.16392 | 0.16392 | 0.0 | 0.27 Other | | 0.01866 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343732.0 ave 343732 max 343732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343732 Ave neighs/atom = 85.933000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.288681034394, Press = 0.987472657106982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13873.808 -13873.808 -14015.494 -14015.494 274.10043 274.10043 47846.127 47846.127 -862.72402 -862.72402 30000 -13880.525 -13880.525 -14019.882 -14019.882 269.59533 269.59533 47836.558 47836.558 -1299.5007 -1299.5007 Loop time of 60.5449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.818 hours/ns, 16.517 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.295 | 60.295 | 60.295 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037623 | 0.037623 | 0.037623 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.19375 | 0.19375 | 0.19375 | 0.0 | 0.32 Other | | 0.01844 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343756.0 ave 343756 max 343756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343756 Ave neighs/atom = 85.939000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 47819.9233218141 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0