# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049999177455902*${_u_distance} variable latticeconst_converted equal 4.049999177455902*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0499991774559 Lattice spacing in x,y,z = 4.0499992 4.0499992 4.0499992 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499992 40.499992 40.499992) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.0845246695 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0845246695/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0845246695/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0845246695/(1*1*${_u_distance}) variable V0_metal equal 66430.0845246695/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.0845246695*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.0845246695 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13281.144 -13281.144 -13412 -13412 253.15 253.15 66430.085 66430.085 2104.0143 2104.0143 1000 -13141.987 -13141.987 -13283.643 -13283.643 274.04344 274.04344 67208.131 67208.131 -719.1535 -719.1535 Loop time of 97.3226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.034 hours/ns, 10.275 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.069 | 97.069 | 97.069 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037665 | 0.037665 | 0.037665 | 0.0 | 0.04 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.19699 | 0.19699 | 0.19699 | 0.0 | 0.20 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13141.987 -13141.987 -13283.643 -13283.643 274.04344 274.04344 67208.131 67208.131 -719.1535 -719.1535 2000 -13152.223 -13152.223 -13280.885 -13280.885 248.90515 248.90515 67181.236 67181.236 -510.10028 -510.10028 Loop time of 102.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.601 hours/ns, 9.712 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.63 | 102.63 | 102.63 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.12 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.19954 | 0.19954 | 0.19954 | 0.0 | 0.19 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323322.0 ave 323322 max 323322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323322 Ave neighs/atom = 80.830500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13152.223 -13152.223 -13280.885 -13280.885 248.90515 248.90515 67181.236 67181.236 -510.10028 -510.10028 3000 -13146.553 -13146.553 -13279.116 -13279.116 256.45056 256.45056 67126.941 67126.941 261.30471 261.30471 Loop time of 102.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.536 hours/ns, 9.734 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.47 | 102.47 | 102.47 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038543 | 0.038543 | 0.038543 | 0.0 | 0.04 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.20274 | 0.20274 | 0.20274 | 0.0 | 0.20 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323246.0 ave 323246 max 323246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323246 Ave neighs/atom = 80.811500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13146.553 -13146.553 -13279.116 -13279.116 256.45056 256.45056 67126.941 67126.941 261.30471 261.30471 4000 -13148.988 -13148.988 -13282.982 -13282.982 259.22074 259.22074 67136.744 67136.744 6.8408406 6.8408406 Loop time of 102.199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.845 ns/day, 28.389 hours/ns, 9.785 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.88 | 101.88 | 101.88 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038043 | 0.038043 | 0.038043 | 0.0 | 0.04 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.23882 | 0.23882 | 0.23882 | 0.0 | 0.23 Other | | 0.03857 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323310.0 ave 323310 max 323310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323310 Ave neighs/atom = 80.827500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13148.988 -13148.988 -13282.982 -13282.982 259.22074 259.22074 67136.744 67136.744 6.8408406 6.8408406 5000 -13149.61 -13149.61 -13280.066 -13280.066 252.37756 252.37756 67175.99 67175.99 -392.19142 -392.19142 Loop time of 99.9221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.756 hours/ns, 10.008 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.666 | 99.666 | 99.666 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038144 | 0.038144 | 0.038144 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.19944 | 0.19944 | 0.19944 | 0.0 | 0.20 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323512.0 ave 323512 max 323512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323512 Ave neighs/atom = 80.878000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.3415728475, Press = 152.899724081474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13149.61 -13149.61 -13280.066 -13280.066 252.37756 252.37756 67175.99 67175.99 -392.19142 -392.19142 6000 -13146.493 -13146.493 -13275.066 -13275.066 248.73342 248.73342 67149.082 67149.082 116.75537 116.75537 Loop time of 105.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.322 hours/ns, 9.473 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.33 | 105.33 | 105.33 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038608 | 0.038608 | 0.038608 | 0.0 | 0.04 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.1658 | 0.1658 | 0.1658 | 0.0 | 0.16 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323360.0 ave 323360 max 323360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323360 Ave neighs/atom = 80.840000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.598498690719, Press = -15.0449800010594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13146.493 -13146.493 -13275.066 -13275.066 248.73342 248.73342 67149.082 67149.082 116.75537 116.75537 7000 -13151.395 -13151.395 -13280.774 -13280.774 250.29306 250.29306 67043.737 67043.737 1076.1613 1076.1613 Loop time of 100.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.952 hours/ns, 9.938 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.36 | 100.36 | 100.36 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038274 | 0.038274 | 0.038274 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18659 | 0.18659 | 0.18659 | 0.0 | 0.19 Other | | 0.03863 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323594.0 ave 323594 max 323594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323594 Ave neighs/atom = 80.898500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.051922984366, Press = 13.3582463767579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13151.395 -13151.395 -13280.774 -13280.774 250.29306 250.29306 67043.737 67043.737 1076.1613 1076.1613 8000 -13146.964 -13146.964 -13279.842 -13279.842 257.06221 257.06221 67224.03 67224.03 -893.20355 -893.20355 Loop time of 100.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.800 hours/ns, 9.992 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.82 | 99.82 | 99.82 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037899 | 0.037899 | 0.037899 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.20458 | 0.20458 | 0.20458 | 0.0 | 0.20 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323746.0 ave 323746 max 323746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323746 Ave neighs/atom = 80.936500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.084489788656, Press = 9.59729237013035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13146.964 -13146.964 -13279.842 -13279.842 257.06221 257.06221 67224.03 67224.03 -893.20355 -893.20355 9000 -13146.656 -13146.656 -13279.082 -13279.082 256.18825 256.18825 67160.773 67160.773 -147.05245 -147.05245 Loop time of 101.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.325 hours/ns, 9.807 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.73 | 101.73 | 101.73 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038032 | 0.038032 | 0.038032 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18561 | 0.18561 | 0.18561 | 0.0 | 0.18 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323002.0 ave 323002 max 323002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323002 Ave neighs/atom = 80.750500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.021019295061, Press = -0.471051993301433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13146.656 -13146.656 -13279.082 -13279.082 256.18825 256.18825 67160.773 67160.773 -147.05245 -147.05245 10000 -13150.613 -13150.613 -13280.634 -13280.634 251.53592 251.53592 67127.496 67127.496 134.14432 134.14432 Loop time of 91.3497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.375 hours/ns, 10.947 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.086 | 91.086 | 91.086 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058033 | 0.058033 | 0.058033 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16685 | 0.16685 | 0.16685 | 0.0 | 0.18 Other | | 0.03849 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323636.0 ave 323636 max 323636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323636 Ave neighs/atom = 80.909000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.333749604904, Press = 2.08983916015671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13150.613 -13150.613 -13280.634 -13280.634 251.53592 251.53592 67127.496 67127.496 134.14432 134.14432 11000 -13148.508 -13148.508 -13277.568 -13277.568 249.67585 249.67585 67151.745 67151.745 -38.733322 -38.733322 Loop time of 86.8749 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.132 hours/ns, 11.511 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.612 | 86.612 | 86.612 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041582 | 0.041582 | 0.041582 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.2032 | 0.2032 | 0.2032 | 0.0 | 0.23 Other | | 0.01821 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323476.0 ave 323476 max 323476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323476 Ave neighs/atom = 80.869000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.241118566678, Press = 1.64202862392644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13148.508 -13148.508 -13277.568 -13277.568 249.67585 249.67585 67151.745 67151.745 -38.733322 -38.733322 12000 -13150.525 -13150.525 -13280.298 -13280.298 251.05444 251.05444 67133.416 67133.416 86.194673 86.194673 Loop time of 86.7243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.090 hours/ns, 11.531 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.485 | 86.485 | 86.485 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038078 | 0.038078 | 0.038078 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18313 | 0.18313 | 0.18313 | 0.0 | 0.21 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323274.0 ave 323274 max 323274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323274 Ave neighs/atom = 80.818500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.239077856109, Press = 0.508348550740363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13150.525 -13150.525 -13280.298 -13280.298 251.05444 251.05444 67133.416 67133.416 86.194673 86.194673 13000 -13147.055 -13147.055 -13278.398 -13278.398 254.09128 254.09128 67141.012 67141.012 120.71389 120.71389 Loop time of 86.4366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.010 hours/ns, 11.569 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.217 | 86.217 | 86.217 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16335 | 0.16335 | 0.16335 | 0.0 | 0.19 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323396.0 ave 323396 max 323396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323396 Ave neighs/atom = 80.849000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.323622717117, Press = 2.37312041737909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13147.055 -13147.055 -13278.398 -13278.398 254.09128 254.09128 67141.012 67141.012 120.71389 120.71389 14000 -13150.075 -13150.075 -13281.005 -13281.005 253.29308 253.29308 67193.945 67193.945 -655.16884 -655.16884 Loop time of 85.0894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.636 hours/ns, 11.752 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.87 | 84.87 | 84.87 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037997 | 0.037997 | 0.037997 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16338 | 0.16338 | 0.16338 | 0.0 | 0.19 Other | | 0.01833 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323420.0 ave 323420 max 323420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323420 Ave neighs/atom = 80.855000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.401070454924, Press = 0.477388344612685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13150.075 -13150.075 -13281.005 -13281.005 253.29308 253.29308 67193.945 67193.945 -655.16884 -655.16884 15000 -13146.915 -13146.915 -13280.072 -13280.072 257.60153 257.60153 67109.312 67109.312 420.09946 420.09946 Loop time of 86.7181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.088 hours/ns, 11.532 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.498 | 86.498 | 86.498 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038009 | 0.038009 | 0.038009 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16387 | 0.16387 | 0.16387 | 0.0 | 0.19 Other | | 0.01848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323252.0 ave 323252 max 323252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323252 Ave neighs/atom = 80.813000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.503016784193, Press = -1.74102694176091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13146.915 -13146.915 -13280.072 -13280.072 257.60153 257.60153 67109.312 67109.312 420.09946 420.09946 16000 -13148.475 -13148.475 -13278.506 -13278.506 251.55367 251.55367 67074.918 67074.918 842.97946 842.97946 Loop time of 84.3962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.443 hours/ns, 11.849 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.175 | 84.175 | 84.175 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037873 | 0.037873 | 0.037873 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16495 | 0.16495 | 0.16495 | 0.0 | 0.20 Other | | 0.01831 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323538.0 ave 323538 max 323538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323538 Ave neighs/atom = 80.884500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.468885647837, Press = 3.75517119384831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13148.475 -13148.475 -13278.506 -13278.506 251.55367 251.55367 67074.918 67074.918 842.97946 842.97946 17000 -13153.799 -13153.799 -13281.621 -13281.621 247.28195 247.28195 67224.211 67224.211 -1064.9263 -1064.9263 Loop time of 85.9129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.865 hours/ns, 11.640 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.693 | 85.693 | 85.693 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037763 | 0.037763 | 0.037763 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.164 | 0.164 | 0.164 | 0.0 | 0.19 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323766.0 ave 323766 max 323766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323766 Ave neighs/atom = 80.941500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.418081427889, Press = 1.05864031745552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13153.799 -13153.799 -13281.621 -13281.621 247.28195 247.28195 67224.211 67224.211 -1064.9263 -1064.9263 18000 -13148.105 -13148.105 -13279.644 -13279.644 254.47135 254.47135 67131.751 67131.751 149.30898 149.30898 Loop time of 86.6663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.074 hours/ns, 11.539 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.426 | 86.426 | 86.426 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038094 | 0.038094 | 0.038094 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18426 | 0.18426 | 0.18426 | 0.0 | 0.21 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323098.0 ave 323098 max 323098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323098 Ave neighs/atom = 80.774500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.271462225239, Press = -0.466146215349732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13148.105 -13148.105 -13279.644 -13279.644 254.47135 254.47135 67131.751 67131.751 149.30898 149.30898 19000 -13149.71 -13149.71 -13278.106 -13278.106 248.39061 248.39061 67120.083 67120.083 283.64484 283.64484 Loop time of 85.7934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.831 hours/ns, 11.656 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.534 | 85.534 | 85.534 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037931 | 0.037931 | 0.037931 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.20334 | 0.20334 | 0.20334 | 0.0 | 0.24 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323482.0 ave 323482 max 323482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323482 Ave neighs/atom = 80.870500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.2513912814, Press = 1.18533155280464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13149.71 -13149.71 -13278.106 -13278.106 248.39061 248.39061 67120.083 67120.083 283.64484 283.64484 20000 -13147.416 -13147.416 -13278.639 -13278.639 253.8583 253.8583 67181.246 67181.246 -363.01202 -363.01202 Loop time of 87.273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.243 hours/ns, 11.458 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.01 | 87.01 | 87.01 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040261 | 0.040261 | 0.040261 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.20426 | 0.20426 | 0.20426 | 0.0 | 0.23 Other | | 0.01848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323456.0 ave 323456 max 323456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323456 Ave neighs/atom = 80.864000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273600404114, Press = 0.777354152473679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13147.416 -13147.416 -13278.639 -13278.639 253.8583 253.8583 67181.246 67181.246 -363.01202 -363.01202 21000 -13147.41 -13147.41 -13280.579 -13280.579 257.62306 257.62306 67133.558 67133.558 123.16894 123.16894 Loop time of 85.5873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.774 hours/ns, 11.684 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.348 | 85.348 | 85.348 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038008 | 0.038008 | 0.038008 | 0.0 | 0.04 Output | 5.82e-05 | 5.82e-05 | 5.82e-05 | 0.0 | 0.00 Modify | 0.18257 | 0.18257 | 0.18257 | 0.0 | 0.21 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323478.0 ave 323478 max 323478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323478 Ave neighs/atom = 80.869500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.283162057484, Press = -1.01864927968839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13147.41 -13147.41 -13280.579 -13280.579 257.62306 257.62306 67133.558 67133.558 123.16894 123.16894 22000 -13152.834 -13152.834 -13283.166 -13283.166 252.13663 252.13663 67043.942 67043.942 989.55869 989.55869 Loop time of 86.4034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.001 hours/ns, 11.574 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.147 | 86.147 | 86.147 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038015 | 0.038015 | 0.038015 | 0.0 | 0.04 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.19915 | 0.19915 | 0.19915 | 0.0 | 0.23 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323408.0 ave 323408 max 323408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323408 Ave neighs/atom = 80.852000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.217232883194, Press = 2.2295571560054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13152.834 -13152.834 -13283.166 -13283.166 252.13663 252.13663 67043.942 67043.942 989.55869 989.55869 23000 -13147.525 -13147.525 -13277.859 -13277.859 252.1404 252.1404 67231.498 67231.498 -922.36407 -922.36407 Loop time of 84.3014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.417 hours/ns, 11.862 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.077 | 84.077 | 84.077 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037899 | 0.037899 | 0.037899 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.19 Other | | 0.02339 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323808.0 ave 323808 max 323808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323808 Ave neighs/atom = 80.952000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.16974261833, Press = 1.02424049405182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13147.525 -13147.525 -13277.859 -13277.859 252.1404 252.1404 67231.498 67231.498 -922.36407 -922.36407 24000 -13151.41 -13151.41 -13281.282 -13281.282 251.24619 251.24619 67133.576 67133.576 37.66261 37.66261 Loop time of 86.1456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.929 hours/ns, 11.608 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.893 | 85.893 | 85.893 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038396 | 0.038396 | 0.038396 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1956 | 0.1956 | 0.1956 | 0.0 | 0.23 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323294.0 ave 323294 max 323294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323294 Ave neighs/atom = 80.823500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.096796257533, Press = -0.669810114950827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13151.41 -13151.41 -13281.282 -13281.282 251.24619 251.24619 67133.576 67133.576 37.66261 37.66261 25000 -13147.873 -13147.873 -13277.95 -13277.95 251.6425 251.6425 67092.323 67092.323 674.56973 674.56973 Loop time of 84.7133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.531 hours/ns, 11.805 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.491 | 84.491 | 84.491 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037793 | 0.037793 | 0.037793 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16463 | 0.16463 | 0.16463 | 0.0 | 0.19 Other | | 0.02009 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323546.0 ave 323546 max 323546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323546 Ave neighs/atom = 80.886500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.037671561708, Press = 0.885278685484334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13147.873 -13147.873 -13277.95 -13277.95 251.6425 251.6425 67092.323 67092.323 674.56973 674.56973 26000 -13149.378 -13149.378 -13280.908 -13280.908 254.45305 254.45305 67168.589 67168.589 -352.70592 -352.70592 Loop time of 80.6872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.413 hours/ns, 12.394 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.47 | 80.47 | 80.47 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036228 | 0.036228 | 0.036228 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1631 | 0.1631 | 0.1631 | 0.0 | 0.20 Other | | 0.01833 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323550.0 ave 323550 max 323550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323550 Ave neighs/atom = 80.887500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.015414695939, Press = 0.801034834595249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13149.378 -13149.378 -13280.908 -13280.908 254.45305 254.45305 67168.589 67168.589 -352.70592 -352.70592 27000 -13153.688 -13153.688 -13283.036 -13283.036 250.23394 250.23394 67127.351 67127.351 8.8562528 8.8562528 Loop time of 81.1049 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.529 hours/ns, 12.330 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.887 | 80.887 | 80.887 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036559 | 0.036559 | 0.036559 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16303 | 0.16303 | 0.16303 | 0.0 | 0.20 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323388.0 ave 323388 max 323388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323388 Ave neighs/atom = 80.847000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67143.7142094313 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0