# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.427092581987381*${_u_distance} variable latticeconst_converted equal 5.427092581987381*1 lattice diamond ${latticeconst_converted} lattice diamond 5.42709258198738 Lattice spacing in x,y,z = 5.4270926 5.4270926 5.4270926 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.270926 54.270926 54.270926) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_000 pair_coeff * * Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 159845.969888008 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 159845.969888008/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 159845.969888008/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 159845.969888008/(1*1*${_u_distance}) variable V0_metal equal 159845.969888008/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 159845.969888008*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 159845.969888008 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36778.255 -36778.255 -37040 -37040 253.15 253.15 159845.97 159845.97 1749.0054 1749.0054 1000 -36494.286 -36494.286 -36778.901 -36778.901 275.26884 275.26884 160562.51 160562.51 -920.73969 -920.73969 Loop time of 47.7098 on 1 procs for 1000 steps with 8000 atoms Performance: 1.811 ns/day, 13.253 hours/ns, 20.960 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.998 | 46.998 | 46.998 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064277 | 0.064277 | 0.064277 | 0.0 | 0.13 Output | 6.31e-05 | 6.31e-05 | 6.31e-05 | 0.0 | 0.00 Modify | 0.55347 | 0.55347 | 0.55347 | 0.0 | 1.16 Other | | 0.09421 | | | 0.20 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36494.286 -36494.286 -36778.901 -36778.901 275.26884 275.26884 160562.51 160562.51 -920.73969 -920.73969 2000 -36522.106 -36522.106 -36771.911 -36771.911 241.60299 241.60299 160282.6 160282.6 781.66732 781.66732 Loop time of 46.866 on 1 procs for 1000 steps with 8000 atoms Performance: 1.844 ns/day, 13.018 hours/ns, 21.337 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.023 | 46.023 | 46.023 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14422 | 0.14422 | 0.14422 | 0.0 | 0.31 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.64567 | 0.64567 | 0.64567 | 0.0 | 1.38 Other | | 0.05348 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354316.0 ave 354316 max 354316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354316 Ave neighs/atom = 44.289500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36522.106 -36522.106 -36771.911 -36771.911 241.60299 241.60299 160282.6 160282.6 781.66732 781.66732 3000 -36508.836 -36508.836 -36768.062 -36768.062 250.71319 250.71319 160513.86 160513.86 -547.62289 -547.62289 Loop time of 45.526 on 1 procs for 1000 steps with 8000 atoms Performance: 1.898 ns/day, 12.646 hours/ns, 21.965 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.902 | 44.902 | 44.902 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053583 | 0.053583 | 0.053583 | 0.0 | 0.12 Output | 5.99e-05 | 5.99e-05 | 5.99e-05 | 0.0 | 0.00 Modify | 0.53118 | 0.53118 | 0.53118 | 0.0 | 1.17 Other | | 0.03915 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355210.0 ave 355210 max 355210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355210 Ave neighs/atom = 44.401250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36508.836 -36508.836 -36768.062 -36768.062 250.71319 250.71319 160513.86 160513.86 -547.62289 -547.62289 4000 -36514.689 -36514.689 -36778.564 -36778.564 255.2103 255.2103 160351.23 160351.23 329.6568 329.6568 Loop time of 48.9716 on 1 procs for 1000 steps with 8000 atoms Performance: 1.764 ns/day, 13.603 hours/ns, 20.420 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.236 | 48.236 | 48.236 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069757 | 0.069757 | 0.069757 | 0.0 | 0.14 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.61164 | 0.61164 | 0.61164 | 0.0 | 1.25 Other | | 0.05374 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354388.0 ave 354388 max 354388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354388 Ave neighs/atom = 44.298500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36514.689 -36514.689 -36778.564 -36778.564 255.2103 255.2103 160351.23 160351.23 329.6568 329.6568 5000 -36514.732 -36514.732 -36777.799 -36777.799 254.42877 254.42877 160403.94 160403.94 -73.854187 -73.854187 Loop time of 54.7719 on 1 procs for 1000 steps with 8000 atoms Performance: 1.577 ns/day, 15.214 hours/ns, 18.258 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.143 | 54.143 | 54.143 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.20 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.48488 | 0.48488 | 0.48488 | 0.0 | 0.89 Other | | 0.03385 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355376.0 ave 355376 max 355376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355376 Ave neighs/atom = 44.422000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.900936190925, Press = 70.7521539840765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36514.732 -36514.732 -36777.799 -36777.799 254.42877 254.42877 160403.94 160403.94 -73.854187 -73.854187 6000 -36509.991 -36509.991 -36772.186 -36772.186 253.58543 253.58543 160427.53 160427.53 -163.41711 -163.41711 Loop time of 46.535 on 1 procs for 1000 steps with 8000 atoms Performance: 1.857 ns/day, 12.926 hours/ns, 21.489 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.781 | 45.781 | 45.781 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10964 | 0.10964 | 0.10964 | 0.0 | 0.24 Output | 5.41e-05 | 5.41e-05 | 5.41e-05 | 0.0 | 0.00 Modify | 0.61062 | 0.61062 | 0.61062 | 0.0 | 1.31 Other | | 0.03361 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354964.0 ave 354964 max 354964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354964 Ave neighs/atom = 44.370500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.772320169113, Press = -2.31412878463565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36509.991 -36509.991 -36772.186 -36772.186 253.58543 253.58543 160427.53 160427.53 -163.41711 -163.41711 7000 -36516.876 -36516.876 -36774.193 -36774.193 248.86755 248.86755 160436.56 160436.56 -164.83915 -164.83915 Loop time of 51.1073 on 1 procs for 1000 steps with 8000 atoms Performance: 1.691 ns/day, 14.196 hours/ns, 19.567 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.333 | 50.333 | 50.333 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.20 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.64034 | 0.64034 | 0.64034 | 0.0 | 1.25 Other | | 0.03372 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354468.0 ave 354468 max 354468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354468 Ave neighs/atom = 44.308500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.080145086341, Press = -4.78188878208069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36516.876 -36516.876 -36774.193 -36774.193 248.86755 248.86755 160436.56 160436.56 -164.83915 -164.83915 8000 -36508.2 -36508.2 -36773.727 -36773.727 256.80809 256.80809 160367.57 160367.57 290.82271 290.82271 Loop time of 49.7657 on 1 procs for 1000 steps with 8000 atoms Performance: 1.736 ns/day, 13.824 hours/ns, 20.094 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.06 | 49.06 | 49.06 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064003 | 0.064003 | 0.064003 | 0.0 | 0.13 Output | 5.37e-05 | 5.37e-05 | 5.37e-05 | 0.0 | 0.00 Modify | 0.54724 | 0.54724 | 0.54724 | 0.0 | 1.10 Other | | 0.09422 | | | 0.19 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354724.0 ave 354724 max 354724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354724 Ave neighs/atom = 44.340500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.090231612065, Press = 5.70703931213039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36508.2 -36508.2 -36773.727 -36773.727 256.80809 256.80809 160367.57 160367.57 290.82271 290.82271 9000 -36515.635 -36515.635 -36785.843 -36785.843 261.3351 261.3351 160516.59 160516.59 -536.70712 -536.70712 Loop time of 49.659 on 1 procs for 1000 steps with 8000 atoms Performance: 1.740 ns/day, 13.794 hours/ns, 20.137 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.908 | 48.908 | 48.908 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11022 | 0.11022 | 0.11022 | 0.0 | 0.22 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.58604 | 0.58604 | 0.58604 | 0.0 | 1.18 Other | | 0.055 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354940.0 ave 354940 max 354940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354940 Ave neighs/atom = 44.367500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.068622876711, Press = -5.57024438724857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36515.635 -36515.635 -36785.843 -36785.843 261.3351 261.3351 160516.59 160516.59 -536.70712 -536.70712 10000 -36511.417 -36511.417 -36776.129 -36776.129 256.01906 256.01906 160383.66 160383.66 244.70759 244.70759 Loop time of 45.1099 on 1 procs for 1000 steps with 8000 atoms Performance: 1.915 ns/day, 12.531 hours/ns, 22.168 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.637 | 44.637 | 44.637 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050588 | 0.050588 | 0.050588 | 0.0 | 0.11 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.38863 | 0.38863 | 0.38863 | 0.0 | 0.86 Other | | 0.03353 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355640.0 ave 355640 max 355640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355640 Ave neighs/atom = 44.455000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.160290214343, Press = 2.93405924816137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36511.417 -36511.417 -36776.129 -36776.129 256.01906 256.01906 160383.66 160383.66 244.70759 244.70759 11000 -36511.805 -36511.805 -36779.227 -36779.227 258.64004 258.64004 160409.68 160409.68 124.09203 124.09203 Loop time of 47.6407 on 1 procs for 1000 steps with 8000 atoms Performance: 1.814 ns/day, 13.234 hours/ns, 20.990 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.878 | 46.878 | 46.878 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089795 | 0.089795 | 0.089795 | 0.0 | 0.19 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.53843 | 0.53843 | 0.53843 | 0.0 | 1.13 Other | | 0.1339 | | | 0.28 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355524.0 ave 355524 max 355524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355524 Ave neighs/atom = 44.440500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.203312791892, Press = -0.81750033824558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36511.805 -36511.805 -36779.227 -36779.227 258.64004 258.64004 160409.68 160409.68 124.09203 124.09203 12000 -36511.833 -36511.833 -36778.924 -36778.924 258.32024 258.32024 160411.52 160411.52 75.635243 75.635243 Loop time of 48.4353 on 1 procs for 1000 steps with 8000 atoms Performance: 1.784 ns/day, 13.454 hours/ns, 20.646 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.813 | 47.813 | 47.813 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04959 | 0.04959 | 0.04959 | 0.0 | 0.10 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.53934 | 0.53934 | 0.53934 | 0.0 | 1.11 Other | | 0.03353 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355174.0 ave 355174 max 355174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355174 Ave neighs/atom = 44.396750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.40366468566, Press = 1.77155910611015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36511.833 -36511.833 -36778.924 -36778.924 258.32024 258.32024 160411.52 160411.52 75.635243 75.635243 13000 -36514.587 -36514.587 -36781.069 -36781.069 257.73193 257.73193 160443.31 160443.31 -122.00724 -122.00724 Loop time of 48.4092 on 1 procs for 1000 steps with 8000 atoms Performance: 1.785 ns/day, 13.447 hours/ns, 20.657 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.648 | 47.648 | 47.648 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.31 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.53777 | 0.53777 | 0.53777 | 0.0 | 1.11 Other | | 0.07356 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355108.0 ave 355108 max 355108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355108 Ave neighs/atom = 44.388500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.352412262519, Press = -1.53792624713417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36514.587 -36514.587 -36781.069 -36781.069 257.73193 257.73193 160443.31 160443.31 -122.00724 -122.00724 14000 -36517.366 -36517.366 -36777.164 -36777.164 251.2673 251.2673 160327.16 160327.16 542.26362 542.26362 Loop time of 44.9682 on 1 procs for 1000 steps with 8000 atoms Performance: 1.921 ns/day, 12.491 hours/ns, 22.238 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.336 | 44.336 | 44.336 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070331 | 0.070331 | 0.070331 | 0.0 | 0.16 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.50743 | 0.50743 | 0.50743 | 0.0 | 1.13 Other | | 0.05482 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355096.0 ave 355096 max 355096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355096 Ave neighs/atom = 44.387000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.286196130928, Press = 1.91467969242663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36517.366 -36517.366 -36777.164 -36777.164 251.2673 251.2673 160327.16 160327.16 542.26362 542.26362 15000 -36510.92 -36510.92 -36775.467 -36775.467 255.86032 255.86032 160505.01 160505.01 -539.29425 -539.29425 Loop time of 48.2124 on 1 procs for 1000 steps with 8000 atoms Performance: 1.792 ns/day, 13.392 hours/ns, 20.742 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.443 | 47.443 | 47.443 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.23 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.60421 | 0.60421 | 0.60421 | 0.0 | 1.25 Other | | 0.0545 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355480.0 ave 355480 max 355480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355480 Ave neighs/atom = 44.435000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.159432421418, Press = -0.998940586594726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36510.92 -36510.92 -36775.467 -36775.467 255.86032 255.86032 160505.01 160505.01 -539.29425 -539.29425 16000 -36514.898 -36514.898 -36776.959 -36776.959 253.45561 253.45561 160368.84 160368.84 248.88618 248.88618 Loop time of 49.3122 on 1 procs for 1000 steps with 8000 atoms Performance: 1.752 ns/day, 13.698 hours/ns, 20.279 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.589 | 48.589 | 48.589 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079924 | 0.079924 | 0.079924 | 0.0 | 0.16 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.56989 | 0.56989 | 0.56989 | 0.0 | 1.16 Other | | 0.07383 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354556.0 ave 354556 max 354556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354556 Ave neighs/atom = 44.319500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.15731668683, Press = 0.929429106017677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36514.898 -36514.898 -36776.959 -36776.959 253.45561 253.45561 160368.84 160368.84 248.88618 248.88618 17000 -36513.523 -36513.523 -36776.063 -36776.063 253.91883 253.91883 160396.23 160396.23 106.41999 106.41999 Loop time of 48.8746 on 1 procs for 1000 steps with 8000 atoms Performance: 1.768 ns/day, 13.576 hours/ns, 20.461 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.129 | 48.129 | 48.129 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099569 | 0.099569 | 0.099569 | 0.0 | 0.20 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.56176 | 0.56176 | 0.56176 | 0.0 | 1.15 Other | | 0.08388 | | | 0.17 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355078.0 ave 355078 max 355078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355078 Ave neighs/atom = 44.384750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173133575771, Press = -0.202853486051697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36513.523 -36513.523 -36776.063 -36776.063 253.91883 253.91883 160396.23 160396.23 106.41999 106.41999 18000 -36518.758 -36518.758 -36775.264 -36775.264 248.08297 248.08297 160420.57 160420.57 -91.635688 -91.635688 Loop time of 51.0576 on 1 procs for 1000 steps with 8000 atoms Performance: 1.692 ns/day, 14.183 hours/ns, 19.586 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.479 | 50.479 | 50.479 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05047 | 0.05047 | 0.05047 | 0.0 | 0.10 Output | 5.15e-05 | 5.15e-05 | 5.15e-05 | 0.0 | 0.00 Modify | 0.47333 | 0.47333 | 0.47333 | 0.0 | 0.93 Other | | 0.05441 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355128.0 ave 355128 max 355128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355128 Ave neighs/atom = 44.391000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.086262504027, Press = 0.536873375417958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36518.758 -36518.758 -36775.264 -36775.264 248.08297 248.08297 160420.57 160420.57 -91.635688 -91.635688 19000 -36513.572 -36513.572 -36776.8 -36776.8 254.58394 254.58394 160431.18 160431.18 -42.114632 -42.114632 Loop time of 48.0505 on 1 procs for 1000 steps with 8000 atoms Performance: 1.798 ns/day, 13.347 hours/ns, 20.811 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.301 | 47.301 | 47.301 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12038 | 0.12038 | 0.12038 | 0.0 | 0.25 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.56304 | 0.56304 | 0.56304 | 0.0 | 1.17 Other | | 0.06622 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354750.0 ave 354750 max 354750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354750 Ave neighs/atom = 44.343750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.066683169215, Press = -0.255193771189961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36513.572 -36513.572 -36776.8 -36776.8 254.58394 254.58394 160431.18 160431.18 -42.114632 -42.114632 20000 -36512.003 -36512.003 -36775.252 -36775.252 254.60445 254.60445 160329.9 160329.9 538.83276 538.83276 Loop time of 45.0624 on 1 procs for 1000 steps with 8000 atoms Performance: 1.917 ns/day, 12.517 hours/ns, 22.191 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.48 | 44.48 | 44.48 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069351 | 0.069351 | 0.069351 | 0.0 | 0.15 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.43908 | 0.43908 | 0.43908 | 0.0 | 0.97 Other | | 0.07385 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354952.0 ave 354952 max 354952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354952 Ave neighs/atom = 44.369000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.047649262663, Press = 0.65710905149344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36512.003 -36512.003 -36775.252 -36775.252 254.60445 254.60445 160329.9 160329.9 538.83276 538.83276 21000 -36520.354 -36520.354 -36781.026 -36781.026 252.11243 252.11243 160570.19 160570.19 -967.0568 -967.0568 Loop time of 46.0487 on 1 procs for 1000 steps with 8000 atoms Performance: 1.876 ns/day, 12.791 hours/ns, 21.716 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.463 | 45.463 | 45.463 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070086 | 0.070086 | 0.070086 | 0.0 | 0.15 Output | 7.46e-05 | 7.46e-05 | 7.46e-05 | 0.0 | 0.00 Modify | 0.46043 | 0.46043 | 0.46043 | 0.0 | 1.00 Other | | 0.05459 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355424.0 ave 355424 max 355424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355424 Ave neighs/atom = 44.428000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.004643744233, Press = -0.771120279271177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36520.354 -36520.354 -36781.026 -36781.026 252.11243 252.11243 160570.19 160570.19 -967.0568 -967.0568 22000 -36510.791 -36510.791 -36776.346 -36776.346 256.83539 256.83539 160309.55 160309.55 757.32462 757.32462 Loop time of 46.7623 on 1 procs for 1000 steps with 8000 atoms Performance: 1.848 ns/day, 12.990 hours/ns, 21.385 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.059 | 46.059 | 46.059 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090724 | 0.090724 | 0.090724 | 0.0 | 0.19 Output | 6.92e-05 | 6.92e-05 | 6.92e-05 | 0.0 | 0.00 Modify | 0.56858 | 0.56858 | 0.56858 | 0.0 | 1.22 Other | | 0.04397 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354650.0 ave 354650 max 354650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354650 Ave neighs/atom = 44.331250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.978192010668, Press = 0.557867743085606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36510.791 -36510.791 -36776.346 -36776.346 256.83539 256.83539 160309.55 160309.55 757.32462 757.32462 23000 -36508.964 -36508.964 -36769.81 -36769.81 252.28105 252.28105 160474.23 160474.23 -378.3162 -378.3162 Loop time of 47.2167 on 1 procs for 1000 steps with 8000 atoms Performance: 1.830 ns/day, 13.116 hours/ns, 21.179 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.616 | 46.616 | 46.616 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07379 | 0.07379 | 0.07379 | 0.0 | 0.16 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.47206 | 0.47206 | 0.47206 | 0.0 | 1.00 Other | | 0.05436 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355440.0 ave 355440 max 355440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355440 Ave neighs/atom = 44.430000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.953254908985, Press = -0.276348311734662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36508.964 -36508.964 -36769.81 -36769.81 252.28105 252.28105 160474.23 160474.23 -378.3162 -378.3162 24000 -36514.132 -36514.132 -36777.428 -36777.428 254.64947 254.64947 160374.23 160374.23 291.8191 291.8191 Loop time of 43.9158 on 1 procs for 1000 steps with 8000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.771 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.393 | 43.393 | 43.393 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081958 | 0.081958 | 0.081958 | 0.0 | 0.19 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.38664 | 0.38664 | 0.38664 | 0.0 | 0.88 Other | | 0.05378 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354506.0 ave 354506 max 354506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354506 Ave neighs/atom = 44.313250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.020081291651, Press = 0.564286557250388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36514.132 -36514.132 -36777.428 -36777.428 254.64947 254.64947 160374.23 160374.23 291.8191 291.8191 25000 -36510.574 -36510.574 -36772.017 -36772.017 252.85768 252.85768 160459.99 160459.99 -248.56885 -248.56885 Loop time of 45.7235 on 1 procs for 1000 steps with 8000 atoms Performance: 1.890 ns/day, 12.701 hours/ns, 21.871 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.118 | 45.118 | 45.118 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072592 | 0.072592 | 0.072592 | 0.0 | 0.16 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.49849 | 0.49849 | 0.49849 | 0.0 | 1.09 Other | | 0.03386 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355316.0 ave 355316 max 355316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355316 Ave neighs/atom = 44.414500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.05195095061, Press = -0.506965501990264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36510.574 -36510.574 -36772.017 -36772.017 252.85768 252.85768 160459.99 160459.99 -248.56885 -248.56885 26000 -36515.9 -36515.9 -36775.223 -36775.223 250.80749 250.80749 160337.72 160337.72 396.81018 396.81018 Loop time of 43.3617 on 1 procs for 1000 steps with 8000 atoms Performance: 1.993 ns/day, 12.045 hours/ns, 23.062 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.753 | 42.753 | 42.753 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089549 | 0.089549 | 0.089549 | 0.0 | 0.21 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.48553 | 0.48553 | 0.48553 | 0.0 | 1.12 Other | | 0.03325 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354618.0 ave 354618 max 354618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354618 Ave neighs/atom = 44.327250 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 160413.551930955 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0