# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.429999992251397*${_u_distance} variable latticeconst_converted equal 5.429999992251397*1 lattice diamond ${latticeconst_converted} lattice diamond 5.4299999922514 Lattice spacing in x,y,z = 5.4300000 5.4300000 5.4300000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.300000 54.300000 54.300000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 160103.0063146 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160103.0063146/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160103.0063146/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160103.0063146/(1*1*${_u_distance}) variable V0_metal equal 160103.0063146/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160103.0063146*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160103.0063146 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 16 16 16 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) = 7.894 | 7.894 | 7.894 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 -37039.999 -37039.999 253.15 253.15 160103.01 160103.01 1746.2118 1746.2118 1000 -36482.93 -36482.93 -36756.284 -36756.284 264.37743 264.37743 162562.01 162562.01 -622.8048 -622.8048 Loop time of 89.4497 on 1 procs for 1000 steps with 8000 atoms Performance: 0.966 ns/day, 24.847 hours/ns, 11.179 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.649 | 88.649 | 88.649 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12497 | 0.12497 | 0.12497 | 0.0 | 0.14 Output | 6.56e-05 | 6.56e-05 | 6.56e-05 | 0.0 | 0.00 Modify | 0.5902 | 0.5902 | 0.5902 | 0.0 | 0.66 Other | | 0.08599 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36482.93 -36482.93 -36756.284 -36756.284 264.37743 264.37743 162562.01 162562.01 -622.8048 -622.8048 2000 -36511.647 -36511.647 -36779.387 -36779.387 258.94772 258.94772 162361.59 162361.59 -318.66855 -318.66855 Loop time of 95.9827 on 1 procs for 1000 steps with 8000 atoms Performance: 0.900 ns/day, 26.662 hours/ns, 10.419 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.119 | 95.119 | 95.119 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14673 | 0.14673 | 0.14673 | 0.0 | 0.15 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.68385 | 0.68385 | 0.68385 | 0.0 | 0.71 Other | | 0.03339 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572516.0 ave 572516 max 572516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572516 Ave neighs/atom = 71.564500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36511.647 -36511.647 -36779.387 -36779.387 258.94772 258.94772 162361.59 162361.59 -318.66855 -318.66855 3000 -36493.651 -36493.651 -36760.3 -36760.3 257.8925 257.8925 162462.96 162462.96 -214.78674 -214.78674 Loop time of 93.9273 on 1 procs for 1000 steps with 8000 atoms Performance: 0.920 ns/day, 26.091 hours/ns, 10.647 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.177 | 93.177 | 93.177 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079754 | 0.079754 | 0.079754 | 0.0 | 0.08 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.59018 | 0.59018 | 0.59018 | 0.0 | 0.63 Other | | 0.08013 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571894.0 ave 571894 max 571894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571894 Ave neighs/atom = 71.486750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36493.651 -36493.651 -36760.3 -36760.3 257.8925 257.8925 162462.96 162462.96 -214.78674 -214.78674 4000 -36507.956 -36507.956 -36767.65 -36767.65 251.16557 251.16557 162299.41 162299.41 370.82187 370.82187 Loop time of 95.9968 on 1 procs for 1000 steps with 8000 atoms Performance: 0.900 ns/day, 26.666 hours/ns, 10.417 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.101 | 95.101 | 95.101 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 0.11 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.74294 | 0.74294 | 0.74294 | 0.0 | 0.77 Other | | 0.05133 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572632.0 ave 572632 max 572632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572632 Ave neighs/atom = 71.579000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36507.956 -36507.956 -36767.65 -36767.65 251.16557 251.16557 162299.41 162299.41 370.82187 370.82187 5000 -36497.963 -36497.963 -36766.025 -36766.025 259.25953 259.25953 162408.85 162408.85 -115.86022 -115.86022 Loop time of 96.5646 on 1 procs for 1000 steps with 8000 atoms Performance: 0.895 ns/day, 26.823 hours/ns, 10.356 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.792 | 95.792 | 95.792 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060993 | 0.060993 | 0.060993 | 0.0 | 0.06 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.58848 | 0.58848 | 0.58848 | 0.0 | 0.61 Other | | 0.1235 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573462.0 ave 573462 max 573462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573462 Ave neighs/atom = 71.682750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.747141570118, Press = 116.854831322891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36497.963 -36497.963 -36766.025 -36766.025 259.25953 259.25953 162408.85 162408.85 -115.86022 -115.86022 6000 -36504.859 -36504.859 -36773.321 -36773.321 259.64631 259.64631 162431.86 162431.86 -544.80955 -544.80955 Loop time of 95.8229 on 1 procs for 1000 steps with 8000 atoms Performance: 0.902 ns/day, 26.617 hours/ns, 10.436 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.976 | 94.976 | 94.976 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10046 | 0.10046 | 0.10046 | 0.0 | 0.10 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.69228 | 0.69228 | 0.69228 | 0.0 | 0.72 Other | | 0.05418 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573046.0 ave 573046 max 573046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573046 Ave neighs/atom = 71.630750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.049200774918, Press = -8.1644678438679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36504.859 -36504.859 -36773.321 -36773.321 259.64631 259.64631 162431.86 162431.86 -544.80955 -544.80955 7000 -36501.306 -36501.306 -36762.474 -36762.474 252.59226 252.59226 162387.68 162387.68 97.923791 97.923791 Loop time of 97.1776 on 1 procs for 1000 steps with 8000 atoms Performance: 0.889 ns/day, 26.994 hours/ns, 10.290 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.391 | 96.391 | 96.391 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14119 | 0.14119 | 0.14119 | 0.0 | 0.15 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.59134 | 0.59134 | 0.59134 | 0.0 | 0.61 Other | | 0.05381 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572636.0 ave 572636 max 572636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572636 Ave neighs/atom = 71.579500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.299678722259, Press = 16.2028130003798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36501.306 -36501.306 -36762.474 -36762.474 252.59226 252.59226 162387.68 162387.68 97.923791 97.923791 8000 -36502.982 -36502.982 -36763.125 -36763.125 251.60021 251.60021 162436.41 162436.41 -234.96384 -234.96384 Loop time of 93.619 on 1 procs for 1000 steps with 8000 atoms Performance: 0.923 ns/day, 26.005 hours/ns, 10.682 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.694 | 92.694 | 92.694 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18264 | 0.18264 | 0.18264 | 0.0 | 0.20 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.68807 | 0.68807 | 0.68807 | 0.0 | 0.73 Other | | 0.05407 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8598.00 ave 8598 max 8598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573772.0 ave 573772 max 573772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573772 Ave neighs/atom = 71.721500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.110661586299, Press = -6.93455983775421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36502.982 -36502.982 -36763.125 -36763.125 251.60021 251.60021 162436.41 162436.41 -234.96384 -234.96384 9000 -36503.163 -36503.163 -36767.164 -36767.164 255.33236 255.33236 162364.4 162364.4 115.81839 115.81839 Loop time of 96.6017 on 1 procs for 1000 steps with 8000 atoms Performance: 0.894 ns/day, 26.834 hours/ns, 10.352 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.655 | 95.655 | 95.655 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12071 | 0.12071 | 0.12071 | 0.0 | 0.12 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.73205 | 0.73205 | 0.73205 | 0.0 | 0.76 Other | | 0.09353 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573118.0 ave 573118 max 573118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573118 Ave neighs/atom = 71.639750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.209882075815, Press = 2.18093746202601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36503.163 -36503.163 -36767.164 -36767.164 255.33236 255.33236 162364.4 162364.4 115.81839 115.81839 10000 -36500.725 -36500.725 -36762.009 -36762.009 252.70482 252.70482 162408.54 162408.54 5.1915805 5.1915805 Loop time of 96.0641 on 1 procs for 1000 steps with 8000 atoms Performance: 0.899 ns/day, 26.684 hours/ns, 10.410 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.113 | 95.113 | 95.113 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1206 | 0.1206 | 0.1206 | 0.0 | 0.13 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.75734 | 0.75734 | 0.75734 | 0.0 | 0.79 Other | | 0.0734 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572374.0 ave 572374 max 572374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572374 Ave neighs/atom = 71.546750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.134660444945, Press = 0.623050905703933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36500.725 -36500.725 -36762.009 -36762.009 252.70482 252.70482 162408.54 162408.54 5.1915805 5.1915805 11000 -36504.597 -36504.597 -36761.65 -36761.65 248.61268 248.61268 162374.11 162374.11 143.33757 143.33757 Loop time of 94.044 on 1 procs for 1000 steps with 8000 atoms Performance: 0.919 ns/day, 26.123 hours/ns, 10.633 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.221 | 93.221 | 93.221 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14128 | 0.14128 | 0.14128 | 0.0 | 0.15 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.60824 | 0.60824 | 0.60824 | 0.0 | 0.65 Other | | 0.07343 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573386.0 ave 573386 max 573386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573386 Ave neighs/atom = 71.673250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189709319055, Press = 2.04472228137722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36504.597 -36504.597 -36761.65 -36761.65 248.61268 248.61268 162374.11 162374.11 143.33757 143.33757 12000 -36496.503 -36496.503 -36767.388 -36767.388 261.98937 261.98937 162536.74 162536.74 -884.67158 -884.67158 Loop time of 87.7641 on 1 procs for 1000 steps with 8000 atoms Performance: 0.984 ns/day, 24.379 hours/ns, 11.394 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.98 | 86.98 | 86.98 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18073 | 0.18073 | 0.18073 | 0.0 | 0.21 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.56962 | 0.56962 | 0.56962 | 0.0 | 0.65 Other | | 0.03366 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8595.00 ave 8595 max 8595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573810.0 ave 573810 max 573810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573810 Ave neighs/atom = 71.726250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.222655593619, Press = -0.288767622584625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36496.503 -36496.503 -36767.388 -36767.388 261.98937 261.98937 162536.74 162536.74 -884.67158 -884.67158 13000 -36503.446 -36503.446 -36761.109 -36761.109 249.20186 249.20186 162225.33 162225.33 1068.2608 1068.2608 Loop time of 92.8099 on 1 procs for 1000 steps with 8000 atoms Performance: 0.931 ns/day, 25.781 hours/ns, 10.775 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.975 | 91.975 | 91.975 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.13 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.60951 | 0.60951 | 0.60951 | 0.0 | 0.66 Other | | 0.1038 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571768.0 ave 571768 max 571768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571768 Ave neighs/atom = 71.471000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.312136754666, Press = 1.24934268121785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36503.446 -36503.446 -36761.109 -36761.109 249.20186 249.20186 162225.33 162225.33 1068.2608 1068.2608 14000 -36499.07 -36499.07 -36764.481 -36764.481 256.69648 256.69648 162565.99 162565.99 -1028.0107 -1028.0107 Loop time of 90.9948 on 1 procs for 1000 steps with 8000 atoms Performance: 0.950 ns/day, 25.276 hours/ns, 10.990 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.195 | 90.195 | 90.195 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10239 | 0.10239 | 0.10239 | 0.0 | 0.11 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.60443 | 0.60443 | 0.60443 | 0.0 | 0.66 Other | | 0.09326 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574908.0 ave 574908 max 574908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574908 Ave neighs/atom = 71.863500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.374322916922, Press = -0.24022619894664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36499.07 -36499.07 -36764.481 -36764.481 256.69648 256.69648 162565.99 162565.99 -1028.0107 -1028.0107 15000 -36500.511 -36500.511 -36766.039 -36766.039 256.80877 256.80877 162248.8 162248.8 819.40375 819.40375 Loop time of 92.3925 on 1 procs for 1000 steps with 8000 atoms Performance: 0.935 ns/day, 25.665 hours/ns, 10.823 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.529 | 91.529 | 91.529 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10124 | 0.10124 | 0.10124 | 0.0 | 0.11 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.72913 | 0.72913 | 0.72913 | 0.0 | 0.79 Other | | 0.03354 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572758.0 ave 572758 max 572758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572758 Ave neighs/atom = 71.594750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.326012837766, Press = 1.52644840478916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36500.511 -36500.511 -36766.039 -36766.039 256.80877 256.80877 162248.8 162248.8 819.40375 819.40375 16000 -36498.699 -36498.699 -36760.74 -36760.74 253.43587 253.43587 162489.23 162489.23 -415.32622 -415.32622 Loop time of 93.837 on 1 procs for 1000 steps with 8000 atoms Performance: 0.921 ns/day, 26.066 hours/ns, 10.657 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.089 | 93.089 | 93.089 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12551 | 0.12551 | 0.12551 | 0.0 | 0.13 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.55876 | 0.55876 | 0.55876 | 0.0 | 0.60 Other | | 0.06343 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574048.0 ave 574048 max 574048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574048 Ave neighs/atom = 71.756000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.378827262377, Press = 0.294607746557111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36498.699 -36498.699 -36760.74 -36760.74 253.43587 253.43587 162489.23 162489.23 -415.32622 -415.32622 17000 -36502.184 -36502.184 -36762.301 -36762.301 251.57558 251.57558 162366.12 162366.12 243.4966 243.4966 Loop time of 89.7329 on 1 procs for 1000 steps with 8000 atoms Performance: 0.963 ns/day, 24.926 hours/ns, 11.144 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.865 | 88.865 | 88.865 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13854 | 0.13854 | 0.13854 | 0.0 | 0.15 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.62263 | 0.62263 | 0.62263 | 0.0 | 0.69 Other | | 0.1066 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572510.0 ave 572510 max 572510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572510 Ave neighs/atom = 71.563750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.360341123375, Press = -0.410373148348901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36502.184 -36502.184 -36762.301 -36762.301 251.57558 251.57558 162366.12 162366.12 243.4966 243.4966 18000 -36500.132 -36500.132 -36760.301 -36760.301 251.62635 251.62635 162462.24 162462.24 -249.95088 -249.95088 Loop time of 86.1077 on 1 procs for 1000 steps with 8000 atoms Performance: 1.003 ns/day, 23.919 hours/ns, 11.613 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.254 | 85.254 | 85.254 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.12 Output | 6.75e-05 | 6.75e-05 | 6.75e-05 | 0.0 | 0.00 Modify | 0.72056 | 0.72056 | 0.72056 | 0.0 | 0.84 Other | | 0.03335 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573670.0 ave 573670 max 573670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573670 Ave neighs/atom = 71.708750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.392490323544, Press = 0.701240269611129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36500.132 -36500.132 -36760.301 -36760.301 251.62635 251.62635 162462.24 162462.24 -249.95088 -249.95088 19000 -36499.884 -36499.884 -36760.638 -36760.638 252.19134 252.19134 162251.31 162251.31 998.87492 998.87492 Loop time of 86.3886 on 1 procs for 1000 steps with 8000 atoms Performance: 1.000 ns/day, 23.997 hours/ns, 11.576 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.405 | 85.405 | 85.405 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081407 | 0.081407 | 0.081407 | 0.0 | 0.09 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.76278 | 0.76278 | 0.76278 | 0.0 | 0.88 Other | | 0.139 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573200.0 ave 573200 max 573200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573200 Ave neighs/atom = 71.650000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.354527841598, Press = -0.895118694673595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36499.884 -36499.884 -36760.638 -36760.638 252.19134 252.19134 162251.31 162251.31 998.87492 998.87492 20000 -36504.85 -36504.85 -36767.457 -36767.457 253.98417 253.98417 162506.38 162506.38 -816.45491 -816.45491 Loop time of 89.8559 on 1 procs for 1000 steps with 8000 atoms Performance: 0.962 ns/day, 24.960 hours/ns, 11.129 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.109 | 89.109 | 89.109 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060092 | 0.060092 | 0.060092 | 0.0 | 0.07 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.61345 | 0.61345 | 0.61345 | 0.0 | 0.68 Other | | 0.07352 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574386.0 ave 574386 max 574386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574386 Ave neighs/atom = 71.798250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.385095453928, Press = 1.8705579778647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36504.85 -36504.85 -36767.457 -36767.457 253.98417 253.98417 162506.38 162506.38 -816.45491 -816.45491 21000 -36501.113 -36501.113 -36759.32 -36759.32 249.72851 249.72851 162334.53 162334.53 520.51944 520.51944 Loop time of 86.3343 on 1 procs for 1000 steps with 8000 atoms Performance: 1.001 ns/day, 23.982 hours/ns, 11.583 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.625 | 85.625 | 85.625 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08056 | 0.08056 | 0.08056 | 0.0 | 0.09 Output | 6.52e-05 | 6.52e-05 | 6.52e-05 | 0.0 | 0.00 Modify | 0.55479 | 0.55479 | 0.55479 | 0.0 | 0.64 Other | | 0.07361 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572668.0 ave 572668 max 572668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572668 Ave neighs/atom = 71.583500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.366189338207, Press = -0.103683288441113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36501.113 -36501.113 -36759.32 -36759.32 249.72851 249.72851 162334.53 162334.53 520.51944 520.51944 22000 -36505.371 -36505.371 -36761.449 -36761.449 247.66977 247.66977 162447.15 162447.15 -277.64669 -277.64669 Loop time of 86.4894 on 1 procs for 1000 steps with 8000 atoms Performance: 0.999 ns/day, 24.025 hours/ns, 11.562 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.798 | 85.798 | 85.798 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060336 | 0.060336 | 0.060336 | 0.0 | 0.07 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.55779 | 0.55779 | 0.55779 | 0.0 | 0.64 Other | | 0.0733 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573844.0 ave 573844 max 573844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573844 Ave neighs/atom = 71.730500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.281090126396, Press = 0.939979381078502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36505.371 -36505.371 -36761.449 -36761.449 247.66977 247.66977 162447.15 162447.15 -277.64669 -277.64669 23000 -36500.379 -36500.379 -36761.506 -36761.506 252.55246 252.55246 162355.44 162355.44 372.08615 372.08615 Loop time of 84.0398 on 1 procs for 1000 steps with 8000 atoms Performance: 1.028 ns/day, 23.344 hours/ns, 11.899 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.268 | 83.268 | 83.268 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13961 | 0.13961 | 0.13961 | 0.0 | 0.17 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.59931 | 0.59931 | 0.59931 | 0.0 | 0.71 Other | | 0.03295 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573824.0 ave 573824 max 573824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573824 Ave neighs/atom = 71.728000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.265187912765, Press = -0.393145277263885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36500.379 -36500.379 -36761.506 -36761.506 252.55246 252.55246 162355.44 162355.44 372.08615 372.08615 24000 -36497.7 -36497.7 -36759.651 -36759.651 253.34961 253.34961 162402.93 162402.93 161.11097 161.11097 Loop time of 77.0704 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.408 hours/ns, 12.975 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.23 | 76.23 | 76.23 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.14 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.70287 | 0.70287 | 0.70287 | 0.0 | 0.91 Other | | 0.03357 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573356.0 ave 573356 max 573356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573356 Ave neighs/atom = 71.669500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.294494957932, Press = 0.837325605757185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36497.7 -36497.7 -36759.651 -36759.651 253.34961 253.34961 162402.93 162402.93 161.11097 161.11097 25000 -36504.079 -36504.079 -36762.378 -36762.378 249.81743 249.81743 162408.95 162408.95 -57.852914 -57.852914 Loop time of 82.1143 on 1 procs for 1000 steps with 8000 atoms Performance: 1.052 ns/day, 22.810 hours/ns, 12.178 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.429 | 81.429 | 81.429 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10043 | 0.10043 | 0.10043 | 0.0 | 0.12 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.53157 | 0.53157 | 0.53157 | 0.0 | 0.65 Other | | 0.05344 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573610.0 ave 573610 max 573610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573610 Ave neighs/atom = 71.701250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 162397.972104997 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0