# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315641880036*${_u_distance} variable latticeconst_converted equal 3.613315641880036*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331564188004 Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6294254851 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6294254851/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6294254851/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6294254851/(1*1*${_u_distance}) variable V0_metal equal 47175.6294254851/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6294254851*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6294254851 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47175.629 47175.629 3430.895 3430.895 1000 -13849.002 -13849.002 -14003.684 -14003.684 299.24183 299.24183 48019.328 48019.328 -2367.7399 -2367.7399 Loop time of 45.0429 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.512 hours/ns, 22.201 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.804 | 44.804 | 44.804 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039176 | 0.039176 | 0.039176 | 0.0 | 0.09 Output | 6.62e-05 | 6.62e-05 | 6.62e-05 | 0.0 | 0.00 Modify | 0.18075 | 0.18075 | 0.18075 | 0.0 | 0.40 Other | | 0.01937 | | | 0.04 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: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13849.002 -13849.002 -14003.684 -14003.684 299.24183 299.24183 48019.328 48019.328 -2367.7399 -2367.7399 2000 -13859.305 -13859.305 -14012.236 -14012.236 295.85458 295.85458 47901.143 47901.143 142.62939 142.62939 Loop time of 49.6055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.742 ns/day, 13.779 hours/ns, 20.159 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.271 | 49.271 | 49.271 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060334 | 0.060334 | 0.060334 | 0.0 | 0.12 Output | 4.84e-05 | 4.84e-05 | 4.84e-05 | 0.0 | 0.00 Modify | 0.24575 | 0.24575 | 0.24575 | 0.0 | 0.50 Other | | 0.02854 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247532.0 ave 247532 max 247532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247532 Ave neighs/atom = 61.883000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13859.305 -13859.305 -14012.236 -14012.236 295.85458 295.85458 47901.143 47901.143 142.62939 142.62939 3000 -13856.435 -13856.435 -14011.373 -14011.373 299.73786 299.73786 47942.165 47942.165 -746.16519 -746.16519 Loop time of 50.8204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.117 hours/ns, 19.677 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.547 | 50.547 | 50.547 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079663 | 0.079663 | 0.079663 | 0.0 | 0.16 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.16185 | 0.16185 | 0.16185 | 0.0 | 0.32 Other | | 0.032 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248608.0 ave 248608 max 248608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248608 Ave neighs/atom = 62.152000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13856.435 -13856.435 -14011.373 -14011.373 299.73786 299.73786 47942.165 47942.165 -746.16519 -746.16519 4000 -13856.343 -13856.343 -14007.995 -14007.995 293.38063 293.38063 47939.837 47939.837 -455.49601 -455.49601 Loop time of 50.7054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.085 hours/ns, 19.722 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.362 | 50.362 | 50.362 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060085 | 0.060085 | 0.060085 | 0.0 | 0.12 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.24357 | 0.24357 | 0.24357 | 0.0 | 0.48 Other | | 0.03971 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248122.0 ave 248122 max 248122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248122 Ave neighs/atom = 62.030500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13856.343 -13856.343 -14007.995 -14007.995 293.38063 293.38063 47939.837 47939.837 -455.49601 -455.49601 5000 -13859.978 -13859.978 -14007.154 -14007.154 284.72245 284.72245 47898.374 47898.374 826.36653 826.36653 Loop time of 48.7848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.551 hours/ns, 20.498 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.543 | 48.543 | 48.543 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039465 | 0.039465 | 0.039465 | 0.0 | 0.08 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.18313 | 0.18313 | 0.18313 | 0.0 | 0.38 Other | | 0.01957 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248554.0 ave 248554 max 248554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248554 Ave neighs/atom = 62.138500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.810509246355, Press = 334.949100548721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13859.978 -13859.978 -14007.154 -14007.154 284.72245 284.72245 47898.374 47898.374 826.36653 826.36653 6000 -13853.348 -13853.348 -14008.924 -14008.924 300.97202 300.97202 47960.439 47960.439 -939.92844 -939.92844 Loop time of 53.4392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.844 hours/ns, 18.713 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.152 | 53.152 | 53.152 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03992 | 0.03992 | 0.03992 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.2079 | 0.2079 | 0.2079 | 0.0 | 0.39 Other | | 0.03969 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248894.0 ave 248894 max 248894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248894 Ave neighs/atom = 62.223500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.542087619751, Press = -15.9123620126892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13853.348 -13853.348 -14008.924 -14008.924 300.97202 300.97202 47960.439 47960.439 -939.92844 -939.92844 7000 -13859.988 -13859.988 -14009.647 -14009.647 289.52613 289.52613 47858.292 47858.292 1789.3865 1789.3865 Loop time of 50.8319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.120 hours/ns, 19.673 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.543 | 50.543 | 50.543 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081167 | 0.081167 | 0.081167 | 0.0 | 0.16 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16792 | 0.16792 | 0.16792 | 0.0 | 0.33 Other | | 0.0396 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247852.0 ave 247852 max 247852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247852 Ave neighs/atom = 61.963000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.97349198691, Press = 30.9873123992024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13859.988 -13859.988 -14009.647 -14009.647 289.52613 289.52613 47858.292 47858.292 1789.3865 1789.3865 8000 -13858.608 -13858.608 -14007.995 -14007.995 289.0005 289.0005 47971.786 47971.786 -1397.5384 -1397.5384 Loop time of 50.1525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.723 ns/day, 13.931 hours/ns, 19.939 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.896 | 49.896 | 49.896 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03988 | 0.03988 | 0.03988 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.19655 | 0.19655 | 0.19655 | 0.0 | 0.39 Other | | 0.01973 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249132.0 ave 249132 max 249132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249132 Ave neighs/atom = 62.283000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.062142341097, Press = -12.2121137047062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13858.608 -13858.608 -14007.995 -14007.995 289.0005 289.0005 47971.786 47971.786 -1397.5384 -1397.5384 9000 -13855.399 -13855.399 -14005.369 -14005.369 290.12677 290.12677 47901.193 47901.193 1019.3202 1019.3202 Loop time of 47.2841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.134 hours/ns, 21.149 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.037 | 47.037 | 47.037 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039503 | 0.039503 | 0.039503 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18747 | 0.18747 | 0.18747 | 0.0 | 0.40 Other | | 0.0198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247830.0 ave 247830 max 247830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247830 Ave neighs/atom = 61.957500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.743707994262, Press = 11.5910031247924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13855.399 -13855.399 -14005.369 -14005.369 290.12677 290.12677 47901.193 47901.193 1019.3202 1019.3202 10000 -13858.393 -13858.393 -14007.834 -14007.834 289.10439 289.10439 47922.369 47922.369 94.843165 94.843165 Loop time of 50.2931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.970 hours/ns, 19.883 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.019 | 50.019 | 50.019 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040233 | 0.040233 | 0.040233 | 0.0 | 0.08 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.19411 | 0.19411 | 0.19411 | 0.0 | 0.39 Other | | 0.03981 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249046.0 ave 249046 max 249046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249046 Ave neighs/atom = 62.261500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.911949172732, Press = -0.976289334087402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13858.393 -13858.393 -14007.834 -14007.834 289.10439 289.10439 47922.369 47922.369 94.843165 94.843165 11000 -13858.435 -13858.435 -14007.175 -14007.175 287.74833 287.74833 47929.49 47929.49 -88.898089 -88.898089 Loop time of 50.2825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.967 hours/ns, 19.888 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.055 | 50.055 | 50.055 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039789 | 0.039789 | 0.039789 | 0.0 | 0.08 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16869 | 0.16869 | 0.16869 | 0.0 | 0.34 Other | | 0.01944 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248604.0 ave 248604 max 248604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248604 Ave neighs/atom = 62.151000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.236912175529, Press = 3.67590444347774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13858.435 -13858.435 -14007.175 -14007.175 287.74833 287.74833 47929.49 47929.49 -88.898089 -88.898089 12000 -13854.763 -13854.763 -14006.924 -14006.924 294.36526 294.36526 47909.754 47909.754 638.56136 638.56136 Loop time of 48.3145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.788 ns/day, 13.421 hours/ns, 20.698 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.026 | 48.026 | 48.026 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040007 | 0.040007 | 0.040007 | 0.0 | 0.08 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.22889 | 0.22889 | 0.22889 | 0.0 | 0.47 Other | | 0.01962 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248402.0 ave 248402 max 248402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248402 Ave neighs/atom = 62.100500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.033804157941, Press = -0.697489422405871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13854.763 -13854.763 -14006.924 -14006.924 294.36526 294.36526 47909.754 47909.754 638.56136 638.56136 13000 -13859.426 -13859.426 -14009.661 -14009.661 290.63981 290.63981 47968.387 47968.387 -1362.4438 -1362.4438 Loop time of 53.3361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.620 ns/day, 14.816 hours/ns, 18.749 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.003 | 53.003 | 53.003 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060177 | 0.060177 | 0.060177 | 0.0 | 0.11 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.2518 | 0.2518 | 0.2518 | 0.0 | 0.47 Other | | 0.02132 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248396.0 ave 248396 max 248396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248396 Ave neighs/atom = 62.099000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.981529645535, Press = 0.913229183733292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13859.426 -13859.426 -14009.661 -14009.661 290.63981 290.63981 47968.387 47968.387 -1362.4438 -1362.4438 14000 -13856.539 -13856.539 -14006.478 -14006.478 290.06729 290.06729 47874.395 47874.395 1695.6104 1695.6104 Loop time of 47.685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.246 hours/ns, 20.971 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.457 | 47.457 | 47.457 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039886 | 0.039886 | 0.039886 | 0.0 | 0.08 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.16848 | 0.16848 | 0.16848 | 0.0 | 0.35 Other | | 0.01958 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247850.0 ave 247850 max 247850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247850 Ave neighs/atom = 61.962500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.933751510673, Press = 3.07506364228966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13856.539 -13856.539 -14006.478 -14006.478 290.06729 290.06729 47874.395 47874.395 1695.6104 1695.6104 15000 -13861.265 -13861.265 -14010.729 -14010.729 289.14824 289.14824 47983.192 47983.192 -1953.9344 -1953.9344 Loop time of 50.5456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.040 hours/ns, 19.784 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.288 | 50.288 | 50.288 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07014 | 0.07014 | 0.07014 | 0.0 | 0.14 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16791 | 0.16791 | 0.16791 | 0.0 | 0.33 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249234.0 ave 249234 max 249234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249234 Ave neighs/atom = 62.308500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.769003325814, Press = -1.4261668327834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13861.265 -13861.265 -14010.729 -14010.729 289.14824 289.14824 47983.192 47983.192 -1953.9344 -1953.9344 16000 -13851.683 -13851.683 -14004.732 -14004.732 296.08288 296.08288 47878.152 47878.152 1867.4311 1867.4311 Loop time of 49.407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.724 hours/ns, 20.240 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.159 | 49.159 | 49.159 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040364 | 0.040364 | 0.040364 | 0.0 | 0.08 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.18799 | 0.18799 | 0.18799 | 0.0 | 0.38 Other | | 0.01986 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247570.0 ave 247570 max 247570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247570 Ave neighs/atom = 61.892500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.821107059666, Press = 3.36451215813943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13851.683 -13851.683 -14004.732 -14004.732 296.08288 296.08288 47878.152 47878.152 1867.4311 1867.4311 17000 -13858.217 -13858.217 -14010.16 -14010.16 293.94419 293.94419 47936.894 47936.894 -457.69287 -457.69287 Loop time of 48.988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.608 hours/ns, 20.413 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.713 | 48.713 | 48.713 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069691 | 0.069691 | 0.069691 | 0.0 | 0.14 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18612 | 0.18612 | 0.18612 | 0.0 | 0.38 Other | | 0.01957 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249154.0 ave 249154 max 249154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249154 Ave neighs/atom = 62.288500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.99273304284, Press = -0.531875527936732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13858.217 -13858.217 -14010.16 -14010.16 293.94419 293.94419 47936.894 47936.894 -457.69287 -457.69287 18000 -13850.552 -13850.552 -14004.798 -14004.798 298.39903 298.39903 47931.848 47931.848 282.69487 282.69487 Loop time of 49.0678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.630 hours/ns, 20.380 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.83 | 48.83 | 48.83 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039632 | 0.039632 | 0.039632 | 0.0 | 0.08 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.16802 | 0.16802 | 0.16802 | 0.0 | 0.34 Other | | 0.02994 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247968.0 ave 247968 max 247968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247968 Ave neighs/atom = 61.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.074497017981, Press = 1.64130638894297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13850.552 -13850.552 -14004.798 -14004.798 298.39903 298.39903 47931.848 47931.848 282.69487 282.69487 19000 -13859.88 -13859.88 -14009.371 -14009.371 289.19948 289.19948 47946.215 47946.215 -669.72622 -669.72622 Loop time of 49.2345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.676 hours/ns, 20.311 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.973 | 48.973 | 48.973 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03974 | 0.03974 | 0.03974 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.20198 | 0.20198 | 0.20198 | 0.0 | 0.41 Other | | 0.0197 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5832.00 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248264.0 ave 248264 max 248264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248264 Ave neighs/atom = 62.066000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.1571543514, Press = 0.754696198863174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13859.88 -13859.88 -14009.371 -14009.371 289.19948 289.19948 47946.215 47946.215 -669.72622 -669.72622 20000 -13853.247 -13853.247 -14006.158 -14006.158 295.8155 295.8155 47894.198 47894.198 1197.306 1197.306 Loop time of 50.3797 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.994 hours/ns, 19.849 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.153 | 50.153 | 50.153 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039854 | 0.039854 | 0.039854 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16745 | 0.16745 | 0.16745 | 0.0 | 0.33 Other | | 0.01949 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247986.0 ave 247986 max 247986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247986 Ave neighs/atom = 61.996500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.201621603428, Press = 2.69384776428773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13853.247 -13853.247 -14006.158 -14006.158 295.8155 295.8155 47894.198 47894.198 1197.306 1197.306 21000 -13857.012 -13857.012 -14007.811 -14007.811 291.73216 291.73216 47969.727 47969.727 -1240.7141 -1240.7141 Loop time of 51.6296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.342 hours/ns, 19.369 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.361 | 51.361 | 51.361 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041414 | 0.041414 | 0.041414 | 0.0 | 0.08 Output | 5.18e-05 | 5.18e-05 | 5.18e-05 | 0.0 | 0.00 Modify | 0.18808 | 0.18808 | 0.18808 | 0.0 | 0.36 Other | | 0.03947 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248934.0 ave 248934 max 248934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248934 Ave neighs/atom = 62.233500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.227067668756, Press = -1.49171903854219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13857.012 -13857.012 -14007.811 -14007.811 291.73216 291.73216 47969.727 47969.727 -1240.7141 -1240.7141 22000 -13853.648 -13853.648 -14007.28 -14007.28 297.21089 297.21089 47888.057 47888.057 1202.2648 1202.2648 Loop time of 45.3046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.585 hours/ns, 22.073 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.062 | 45.062 | 45.062 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040999 | 0.040999 | 0.040999 | 0.0 | 0.09 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.16662 | 0.16662 | 0.16662 | 0.0 | 0.37 Other | | 0.03525 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247806.0 ave 247806 max 247806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247806 Ave neighs/atom = 61.951500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.229326830957, Press = 2.99341901359306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13853.648 -13853.648 -14007.28 -14007.28 297.21089 297.21089 47888.057 47888.057 1202.2648 1202.2648 23000 -13854.642 -13854.642 -14005.789 -14005.789 292.40485 292.40485 47955.005 47955.005 -584.2875 -584.2875 Loop time of 46.9601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.044 hours/ns, 21.295 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.728 | 46.728 | 46.728 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039565 | 0.039565 | 0.039565 | 0.0 | 0.08 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.17224 | 0.17224 | 0.17224 | 0.0 | 0.37 Other | | 0.01985 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249000.0 ave 249000 max 249000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249000 Ave neighs/atom = 62.250000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.244605846574, Press = -1.23547676026435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13854.642 -13854.642 -14005.789 -14005.789 292.40485 292.40485 47955.005 47955.005 -584.2875 -584.2875 24000 -13857.932 -13857.932 -14007.816 -14007.816 289.95989 289.95989 47884.906 47884.906 1172.6665 1172.6665 Loop time of 47.3713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.159 hours/ns, 21.110 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.11 | 47.11 | 47.11 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04144 | 0.04144 | 0.04144 | 0.0 | 0.09 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.17018 | 0.17018 | 0.17018 | 0.0 | 0.36 Other | | 0.04987 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248202.0 ave 248202 max 248202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248202 Ave neighs/atom = 62.050500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.154681909324, Press = 2.26696164609188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13857.932 -13857.932 -14007.816 -14007.816 289.95989 289.95989 47884.906 47884.906 1172.6665 1172.6665 25000 -13858.039 -13858.039 -14009.712 -14009.712 293.4209 293.4209 47950.539 47950.539 -867.59755 -867.59755 Loop time of 43.8496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.180 hours/ns, 22.805 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.603 | 43.603 | 43.603 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039303 | 0.039303 | 0.039303 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.18706 | 0.18706 | 0.18706 | 0.0 | 0.43 Other | | 0.01977 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248860.0 ave 248860 max 248860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248860 Ave neighs/atom = 62.215000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.112736556078, Press = -2.00976820840183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13858.039 -13858.039 -14009.712 -14009.712 293.4209 293.4209 47950.539 47950.539 -867.59755 -867.59755 26000 -13858.253 -13858.253 -14007.737 -14007.737 289.18674 289.18674 47885.92 47885.92 1130.0152 1130.0152 Loop time of 43.7708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.159 hours/ns, 22.846 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.503 | 43.503 | 43.503 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059662 | 0.059662 | 0.059662 | 0.0 | 0.14 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.18877 | 0.18877 | 0.18877 | 0.0 | 0.43 Other | | 0.01942 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247844.0 ave 247844 max 247844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247844 Ave neighs/atom = 61.961000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.007291932429, Press = 3.42796139527106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13858.253 -13858.253 -14007.737 -14007.737 289.18674 289.18674 47885.92 47885.92 1130.0152 1130.0152 27000 -13860.075 -13860.075 -14010.181 -14010.181 290.39119 290.39119 47931.882 47931.882 -450.80928 -450.80928 Loop time of 44.5222 on 1 procs for 1000 steps with 4000 atoms Performance: 1.941 ns/day, 12.367 hours/ns, 22.461 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.294 | 44.294 | 44.294 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041348 | 0.041348 | 0.041348 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16712 | 0.16712 | 0.16712 | 0.0 | 0.38 Other | | 0.0197 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248864.0 ave 248864 max 248864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248864 Ave neighs/atom = 62.216000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.986487111325, Press = -1.0331799561872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13860.075 -13860.075 -14010.181 -14010.181 290.39119 290.39119 47931.882 47931.882 -450.80928 -450.80928 28000 -13856.584 -13856.584 -14008.298 -14008.298 293.49963 293.49963 47913.315 47913.315 263.53238 263.53238 Loop time of 47.946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.318 hours/ns, 20.857 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.643 | 47.643 | 47.643 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040469 | 0.040469 | 0.040469 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24234 | 0.24234 | 0.24234 | 0.0 | 0.51 Other | | 0.02026 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248154.0 ave 248154 max 248154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248154 Ave neighs/atom = 62.038500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.955860949695, Press = 1.41164698141767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13856.584 -13856.584 -14008.298 -14008.298 293.49963 293.49963 47913.315 47913.315 263.53238 263.53238 29000 -13853.449 -13853.449 -14004.856 -14004.856 292.90572 292.90572 47922.339 47922.339 433.67688 433.67688 Loop time of 42.4786 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.800 hours/ns, 23.541 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.252 | 42.252 | 42.252 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039572 | 0.039572 | 0.039572 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16709 | 0.16709 | 0.16709 | 0.0 | 0.39 Other | | 0.01958 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248356.0 ave 248356 max 248356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248356 Ave neighs/atom = 62.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47924.1072818343 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0