# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.556477725505829*${_u_distance} variable latticeconst_converted equal 3.556477725505829*1 lattice diamond ${latticeconst_converted} lattice diamond 3.55647772550583 Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_000 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 44984.2287627534 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2287627534/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2287627534/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2287627534/(1*1*${_u_distance}) variable V0_metal equal 44984.2287627534/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 44984.2287627534*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 44984.2287627534 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58615.539 -58615.539 -58960 -58960 333.15 333.15 44984.229 44984.229 8178.8871 8178.8871 1000 -58240.634 -58240.634 -58588.032 -58588.032 335.98986 335.98986 45367.729 45367.729 -2906.6492 -2906.6492 Loop time of 255.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 71.092 hours/ns, 3.907 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.02 | 255.02 | 255.02 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21119 | 0.21119 | 0.21119 | 0.0 | 0.08 Output | 6.52e-05 | 6.52e-05 | 6.52e-05 | 0.0 | 0.00 Modify | 0.60354 | 0.60354 | 0.60354 | 0.0 | 0.24 Other | | 0.09156 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 1.52000e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58240.634 -58240.634 -58588.032 -58588.032 335.98986 335.98986 45367.729 45367.729 -2906.6492 -2906.6492 2000 -58276.244 -58276.244 -58612.185 -58612.185 324.91023 324.91023 45311.937 45311.937 534.92266 534.92266 Loop time of 263.786 on 1 procs for 1000 steps with 8000 atoms Performance: 0.328 ns/day, 73.274 hours/ns, 3.791 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.06 | 263.06 | 263.06 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16547 | 0.16547 | 0.16547 | 0.0 | 0.06 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.50423 | 0.50423 | 0.50423 | 0.0 | 0.19 Other | | 0.05623 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519606 Ave neighs/atom = 189.95075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58276.244 -58276.244 -58612.185 -58612.185 324.91023 324.91023 45311.937 45311.937 534.92266 534.92266 3000 -58261.263 -58261.263 -58607.001 -58607.001 334.38461 334.38461 45318.348 45318.348 541.61002 541.61002 Loop time of 255.887 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 71.080 hours/ns, 3.908 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.04 | 255.04 | 255.04 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17466 | 0.17466 | 0.17466 | 0.0 | 0.07 Output | 5.94e-05 | 5.94e-05 | 5.94e-05 | 0.0 | 0.00 Modify | 0.61957 | 0.61957 | 0.61957 | 0.0 | 0.24 Other | | 0.05052 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519750 Ave neighs/atom = 189.96875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58261.263 -58261.263 -58607.001 -58607.001 334.38461 334.38461 45318.348 45318.348 541.61002 541.61002 4000 -58264.441 -58264.441 -58609.873 -58609.873 334.08967 334.08967 45332.215 45332.215 -888.7274 -888.7274 Loop time of 266.832 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.120 hours/ns, 3.748 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.78 | 265.78 | 265.78 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19151 | 0.19151 | 0.19151 | 0.0 | 0.07 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.78707 | 0.78707 | 0.78707 | 0.0 | 0.29 Other | | 0.07614 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51976e+06 ave 1.51976e+06 max 1.51976e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519760 Ave neighs/atom = 189.97000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58264.441 -58264.441 -58609.873 -58609.873 334.08967 334.08967 45332.215 45332.215 -888.7274 -888.7274 5000 -58269.842 -58269.842 -58606.455 -58606.455 325.55965 325.55965 45299.414 45299.414 2190.736 2190.736 Loop time of 265.914 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.865 hours/ns, 3.761 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.17 | 265.17 | 265.17 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12955 | 0.12955 | 0.12955 | 0.0 | 0.05 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.54855 | 0.54855 | 0.54855 | 0.0 | 0.21 Other | | 0.07 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519746 Ave neighs/atom = 189.96825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.327055146554, Press = -479.944893226374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58269.842 -58269.842 -58606.455 -58606.455 325.55965 325.55965 45299.414 45299.414 2190.736 2190.736 6000 -58259.022 -58259.022 -58605.632 -58605.632 335.22848 335.22848 45349.425 45349.425 -2325.094 -2325.094 Loop time of 263.681 on 1 procs for 1000 steps with 8000 atoms Performance: 0.328 ns/day, 73.245 hours/ns, 3.792 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.89 | 262.89 | 262.89 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12789 | 0.12789 | 0.12789 | 0.0 | 0.05 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.57204 | 0.57204 | 0.57204 | 0.0 | 0.22 Other | | 0.08646 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51971e+06 ave 1.51971e+06 max 1.51971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519712 Ave neighs/atom = 189.96400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.727259597484, Press = 38.6710652464003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58259.022 -58259.022 -58605.632 -58605.632 335.22848 335.22848 45349.425 45349.425 -2325.094 -2325.094 7000 -58271.616 -58271.616 -58615.125 -58615.125 332.22869 332.22869 45325.297 45325.297 -755.12618 -755.12618 Loop time of 259.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.333 ns/day, 71.967 hours/ns, 3.860 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.33 | 258.33 | 258.33 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10647 | 0.10647 | 0.10647 | 0.0 | 0.04 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.56404 | 0.56404 | 0.56404 | 0.0 | 0.22 Other | | 0.07618 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519738 Ave neighs/atom = 189.96725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958604971869, Press = -70.2980702364791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58271.616 -58271.616 -58615.125 -58615.125 332.22869 332.22869 45325.297 45325.297 -755.12618 -755.12618 8000 -58260.677 -58260.677 -58608.289 -58608.289 336.19796 336.19796 45304.332 45304.332 1835.3052 1835.3052 Loop time of 255.751 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 71.042 hours/ns, 3.910 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.04 | 255.04 | 255.04 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12294 | 0.12294 | 0.12294 | 0.0 | 0.05 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.49565 | 0.49565 | 0.49565 | 0.0 | 0.19 Other | | 0.09579 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519746 Ave neighs/atom = 189.96825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.100581853714, Press = 2.94328905871202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58260.677 -58260.677 -58608.289 -58608.289 336.19796 336.19796 45304.332 45304.332 1835.3052 1835.3052 9000 -58267.311 -58267.311 -58613.35 -58613.35 334.67654 334.67654 45335.777 45335.777 -1649.3805 -1649.3805 Loop time of 242.293 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.304 hours/ns, 4.127 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.55 | 241.55 | 241.55 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12614 | 0.12614 | 0.12614 | 0.0 | 0.05 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.5364 | 0.5364 | 0.5364 | 0.0 | 0.22 Other | | 0.07794 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519752 Ave neighs/atom = 189.96900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.004540853556, Press = -9.33272496652007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58267.311 -58267.311 -58613.35 -58613.35 334.67654 334.67654 45335.777 45335.777 -1649.3805 -1649.3805 10000 -58268.189 -58268.189 -58609.089 -58609.089 329.70546 329.70546 45313.442 45313.442 772.25 772.25 Loop time of 254.474 on 1 procs for 1000 steps with 8000 atoms Performance: 0.340 ns/day, 70.687 hours/ns, 3.930 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.59 | 253.59 | 253.59 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20665 | 0.20665 | 0.20665 | 0.0 | 0.08 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.58091 | 0.58091 | 0.58091 | 0.0 | 0.23 Other | | 0.09601 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519724 Ave neighs/atom = 189.96550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.114242866426, Press = -11.0888673399636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58268.189 -58268.189 -58609.089 -58609.089 329.70546 329.70546 45313.442 45313.442 772.25 772.25 11000 -58258.609 -58258.609 -58606.761 -58606.761 336.72051 336.72051 45324.824 45324.824 -107.58554 -107.58554 Loop time of 250.143 on 1 procs for 1000 steps with 8000 atoms Performance: 0.345 ns/day, 69.484 hours/ns, 3.998 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.42 | 249.42 | 249.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16556 | 0.16556 | 0.16556 | 0.0 | 0.07 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.47771 | 0.47771 | 0.47771 | 0.0 | 0.19 Other | | 0.07589 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519768 Ave neighs/atom = 189.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138368247445, Press = -0.375342000366209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58258.609 -58258.609 -58606.761 -58606.761 336.72051 336.72051 45324.824 45324.824 -107.58554 -107.58554 12000 -58267.491 -58267.491 -58609.959 -58609.959 331.22169 331.22169 45353.569 45353.569 -3128.4967 -3128.4967 Loop time of 237.143 on 1 procs for 1000 steps with 8000 atoms Performance: 0.364 ns/day, 65.873 hours/ns, 4.217 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.32 | 236.32 | 236.32 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21598 | 0.21598 | 0.21598 | 0.0 | 0.09 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.52719 | 0.52719 | 0.52719 | 0.0 | 0.22 Other | | 0.07824 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519732 Ave neighs/atom = 189.96650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.298363314495, Press = -16.3302799061102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58267.491 -58267.491 -58609.959 -58609.959 331.22169 331.22169 45353.569 45353.569 -3128.4967 -3128.4967 13000 -58258.071 -58258.071 -58606.535 -58606.535 337.02171 337.02171 45282.411 45282.411 4138.704 4138.704 Loop time of 249.264 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.240 hours/ns, 4.012 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.5 | 248.5 | 248.5 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16171 | 0.16171 | 0.16171 | 0.0 | 0.06 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.56402 | 0.56402 | 0.56402 | 0.0 | 0.23 Other | | 0.03604 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519716 Ave neighs/atom = 189.96450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.437471540804, Press = -3.2078689863794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58258.071 -58258.071 -58606.535 -58606.535 337.02171 337.02171 45282.411 45282.411 4138.704 4138.704 14000 -58260.823 -58260.823 -58608.557 -58608.557 336.31535 336.31535 45341.789 45341.789 -1799.5703 -1799.5703 Loop time of 239.031 on 1 procs for 1000 steps with 8000 atoms Performance: 0.361 ns/day, 66.397 hours/ns, 4.184 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.21 | 238.21 | 238.21 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20511 | 0.20511 | 0.20511 | 0.0 | 0.09 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.53592 | 0.53592 | 0.53592 | 0.0 | 0.22 Other | | 0.0757 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51976e+06 ave 1.51976e+06 max 1.51976e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519756 Ave neighs/atom = 189.96950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.416904322326, Press = -0.122351548186793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58260.823 -58260.823 -58608.557 -58608.557 336.31535 336.31535 45341.789 45341.789 -1799.5703 -1799.5703 15000 -58273.968 -58273.968 -58613.518 -58613.518 328.40002 328.40002 45314.985 45314.985 225.33258 225.33258 Loop time of 211.935 on 1 procs for 1000 steps with 8000 atoms Performance: 0.408 ns/day, 58.871 hours/ns, 4.718 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.28 | 211.28 | 211.28 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12742 | 0.12742 | 0.12742 | 0.0 | 0.06 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.49285 | 0.49285 | 0.49285 | 0.0 | 0.23 Other | | 0.0361 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519692 Ave neighs/atom = 189.96150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.272296256897, Press = -7.59916779620523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58273.968 -58273.968 -58613.518 -58613.518 328.40002 328.40002 45314.985 45314.985 225.33258 225.33258 16000 -58265.743 -58265.743 -58611.749 -58611.749 334.64469 334.64469 45310.788 45310.788 992.98599 992.98599 Loop time of 217.616 on 1 procs for 1000 steps with 8000 atoms Performance: 0.397 ns/day, 60.449 hours/ns, 4.595 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.87 | 216.87 | 216.87 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12576 | 0.12576 | 0.12576 | 0.0 | 0.06 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.58275 | 0.58275 | 0.58275 | 0.0 | 0.27 Other | | 0.03607 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519806 Ave neighs/atom = 189.97575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20611907508, Press = -0.495262053679144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58265.743 -58265.743 -58611.749 -58611.749 334.64469 334.64469 45310.788 45310.788 992.98599 992.98599 17000 -58261.093 -58261.093 -58609.568 -58609.568 337.03188 337.03188 45349.292 45349.292 -2638.9969 -2638.9969 Loop time of 206.349 on 1 procs for 1000 steps with 8000 atoms Performance: 0.419 ns/day, 57.319 hours/ns, 4.846 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.61 | 205.61 | 205.61 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21078 | 0.21078 | 0.21078 | 0.0 | 0.10 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.46499 | 0.46499 | 0.46499 | 0.0 | 0.23 Other | | 0.06619 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519782 Ave neighs/atom = 189.97275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081945244334, Press = -4.36988847814147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58261.093 -58261.093 -58609.568 -58609.568 337.03188 337.03188 45349.292 45349.292 -2638.9969 -2638.9969 18000 -58265.511 -58265.511 -58606.886 -58606.886 330.16508 330.16508 45278.604 45278.604 4211.6545 4211.6545 Loop time of 209.821 on 1 procs for 1000 steps with 8000 atoms Performance: 0.412 ns/day, 58.284 hours/ns, 4.766 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.17 | 209.17 | 209.17 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089382 | 0.089382 | 0.089382 | 0.0 | 0.04 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.45388 | 0.45388 | 0.45388 | 0.0 | 0.22 Other | | 0.1056 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51970e+06 ave 1.5197e+06 max 1.5197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519698 Ave neighs/atom = 189.96225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.105361669375, Press = -8.1756756372519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58265.511 -58265.511 -58606.886 -58606.886 330.16508 330.16508 45278.604 45278.604 4211.6545 4211.6545 19000 -58266.48 -58266.48 -58607.78 -58607.78 330.09318 330.09318 45326.141 45326.141 -455.44726 -455.44726 Loop time of 228.008 on 1 procs for 1000 steps with 8000 atoms Performance: 0.379 ns/day, 63.336 hours/ns, 4.386 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.32 | 227.32 | 227.32 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.07 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.42657 | 0.42657 | 0.42657 | 0.0 | 0.19 Other | | 0.09683 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519768 Ave neighs/atom = 189.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.222397668364, Press = 4.96828367884029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58266.48 -58266.48 -58607.78 -58607.78 330.09318 330.09318 45326.141 45326.141 -455.44726 -455.44726 20000 -58262.346 -58262.346 -58609.651 -58609.651 335.89997 335.89997 45338.628 45338.628 -1618.6075 -1618.6075 Loop time of 250.173 on 1 procs for 1000 steps with 8000 atoms Performance: 0.345 ns/day, 69.492 hours/ns, 3.997 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.4 | 249.4 | 249.4 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13405 | 0.13405 | 0.13405 | 0.0 | 0.05 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.5854 | 0.5854 | 0.5854 | 0.0 | 0.23 Other | | 0.05579 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519746 Ave neighs/atom = 189.96825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.276127525849, Press = -5.86693645486666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58262.346 -58262.346 -58609.651 -58609.651 335.89997 335.89997 45338.628 45338.628 -1618.6075 -1618.6075 21000 -58270.775 -58270.775 -58611.042 -58611.042 329.09384 329.09384 45296.854 45296.854 2278.9738 2278.9738 Loop time of 253.361 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.378 hours/ns, 3.947 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.49 | 252.49 | 252.49 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19542 | 0.19542 | 0.19542 | 0.0 | 0.08 Output | 8.58e-05 | 8.58e-05 | 8.58e-05 | 0.0 | 0.00 Modify | 0.58773 | 0.58773 | 0.58773 | 0.0 | 0.23 Other | | 0.08723 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519734 Ave neighs/atom = 189.96675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.301990207956, Press = -0.673052627521401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58270.775 -58270.775 -58611.042 -58611.042 329.09384 329.09384 45296.854 45296.854 2278.9738 2278.9738 22000 -58265.445 -58265.445 -58609.972 -58609.972 333.21368 333.21368 45346.112 45346.112 -2359.3459 -2359.3459 Loop time of 265.164 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.657 hours/ns, 3.771 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.44 | 264.44 | 264.44 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17274 | 0.17274 | 0.17274 | 0.0 | 0.07 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.51591 | 0.51591 | 0.51591 | 0.0 | 0.19 Other | | 0.03628 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519786 Ave neighs/atom = 189.97325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.275345154018, Press = -1.20524397908564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58265.445 -58265.445 -58609.972 -58609.972 333.21368 333.21368 45346.112 45346.112 -2359.3459 -2359.3459 23000 -58264.365 -58264.365 -58607.277 -58607.277 331.65246 331.65246 45307.019 45307.019 1513.7796 1513.7796 Loop time of 252.414 on 1 procs for 1000 steps with 8000 atoms Performance: 0.342 ns/day, 70.115 hours/ns, 3.962 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.62 | 251.62 | 251.62 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1657 | 0.1657 | 0.1657 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.57426 | 0.57426 | 0.57426 | 0.0 | 0.23 Other | | 0.0501 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519724 Ave neighs/atom = 189.96550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178711726249, Press = -5.86793238290689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58264.365 -58264.365 -58607.277 -58607.277 331.65246 331.65246 45307.019 45307.019 1513.7796 1513.7796 24000 -58271.311 -58271.311 -58613.95 -58613.95 331.38752 331.38752 45299.445 45299.445 1799.6608 1799.6608 Loop time of 220.523 on 1 procs for 1000 steps with 8000 atoms Performance: 0.392 ns/day, 61.256 hours/ns, 4.535 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.8 | 219.8 | 219.8 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18564 | 0.18564 | 0.18564 | 0.0 | 0.08 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.43998 | 0.43998 | 0.43998 | 0.0 | 0.20 Other | | 0.0959 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519772 Ave neighs/atom = 189.97150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131052547144, Press = 6.78348380533892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58271.311 -58271.311 -58613.95 -58613.95 331.38752 331.38752 45299.445 45299.445 1799.6608 1799.6608 25000 -58265.886 -58265.886 -58604.834 -58604.834 327.81727 327.81727 45353.983 45353.983 -2895.5985 -2895.5985 Loop time of 215.329 on 1 procs for 1000 steps with 8000 atoms Performance: 0.401 ns/day, 59.814 hours/ns, 4.644 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.66 | 214.66 | 214.66 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087178 | 0.087178 | 0.087178 | 0.0 | 0.04 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.52119 | 0.52119 | 0.52119 | 0.0 | 0.24 Other | | 0.05663 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519794 Ave neighs/atom = 189.97425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.122338377488, Press = -4.47702121528471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58265.886 -58265.886 -58604.834 -58604.834 327.81727 327.81727 45353.983 45353.983 -2895.5985 -2895.5985 26000 -58254.741 -58254.741 -58607.091 -58607.091 340.77934 340.77934 45307.976 45307.976 1693.6203 1693.6203 Loop time of 212.189 on 1 procs for 1000 steps with 8000 atoms Performance: 0.407 ns/day, 58.941 hours/ns, 4.713 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.46 | 211.46 | 211.46 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10613 | 0.10613 | 0.10613 | 0.0 | 0.05 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.57733 | 0.57733 | 0.57733 | 0.0 | 0.27 Other | | 0.04147 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519716 Ave neighs/atom = 189.96450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155504315748, Press = -1.62644264661119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58254.741 -58254.741 -58607.091 -58607.091 340.77934 340.77934 45307.976 45307.976 1693.6203 1693.6203 27000 -58266.697 -58266.697 -58612.031 -58612.031 333.9943 333.9943 45330.828 45330.828 -1070.9251 -1070.9251 Loop time of 208.883 on 1 procs for 1000 steps with 8000 atoms Performance: 0.414 ns/day, 58.023 hours/ns, 4.787 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.33 | 208.33 | 208.33 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 0.05 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.41262 | 0.41262 | 0.41262 | 0.0 | 0.20 Other | | 0.03616 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519808 Ave neighs/atom = 189.97600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 45321.6574166447 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0