# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315634429455*${_u_distance} variable latticeconst_converted equal 3.613315634429455*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331563442945 Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.031 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6291336593 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*1*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6291336593*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6291336593 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47175.629 47175.629 3196.8326 3196.8326 1000 -13870.076 -13870.076 -14014.445 -14014.445 279.29183 279.29183 47934.911 47934.911 -1401.2815 -1401.2815 Loop time of 56.3064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.641 hours/ns, 17.760 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.003 | 56.003 | 56.003 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059673 | 0.059673 | 0.059673 | 0.0 | 0.11 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.22296 | 0.22296 | 0.22296 | 0.0 | 0.40 Other | | 0.02045 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13870.076 -13870.076 -14014.445 -14014.445 279.29183 279.29183 47934.911 47934.911 -1401.2815 -1401.2815 2000 -13879.752 -13879.752 -14022.361 -14022.361 275.88555 275.88555 47875.069 47875.069 -480.35098 -480.35098 Loop time of 57.8348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.494 ns/day, 16.065 hours/ns, 17.291 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.531 | 57.531 | 57.531 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040762 | 0.040762 | 0.040762 | 0.0 | 0.07 Output | 5.05e-05 | 5.05e-05 | 5.05e-05 | 0.0 | 0.00 Modify | 0.20245 | 0.20245 | 0.20245 | 0.0 | 0.35 Other | | 0.06019 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311188.0 ave 311188 max 311188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311188 Ave neighs/atom = 77.797000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13879.752 -13879.752 -14022.361 -14022.361 275.88555 275.88555 47875.069 47875.069 -480.35098 -480.35098 3000 -13877.049 -13877.049 -14021.487 -14021.487 279.42415 279.42415 47890.152 47890.152 -639.83364 -639.83364 Loop time of 58.4776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.477 ns/day, 16.244 hours/ns, 17.101 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.121 | 58.121 | 58.121 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 0.17 Output | 5.06e-05 | 5.06e-05 | 5.06e-05 | 0.0 | 0.00 Modify | 0.23492 | 0.23492 | 0.23492 | 0.0 | 0.40 Other | | 0.02042 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311454.0 ave 311454 max 311454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311454 Ave neighs/atom = 77.863500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13877.049 -13877.049 -14021.487 -14021.487 279.42415 279.42415 47890.152 47890.152 -639.83364 -639.83364 4000 -13877.12 -13877.12 -14018.007 -14018.007 272.55582 272.55582 47905.817 47905.817 -856.44905 -856.44905 Loop time of 58.1508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.153 hours/ns, 17.197 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.862 | 57.862 | 57.862 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060552 | 0.060552 | 0.060552 | 0.0 | 0.10 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.20837 | 0.20837 | 0.20837 | 0.0 | 0.36 Other | | 0.02022 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311358.0 ave 311358 max 311358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311358 Ave neighs/atom = 77.839500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13877.12 -13877.12 -14018.007 -14018.007 272.55582 272.55582 47905.817 47905.817 -856.44905 -856.44905 5000 -13880.22 -13880.22 -14017.363 -14017.363 265.31182 265.31182 47860.951 47860.951 513.55729 513.55729 Loop time of 52.3333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.537 hours/ns, 19.108 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.087 | 52.087 | 52.087 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040173 | 0.040173 | 0.040173 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.18586 | 0.18586 | 0.18586 | 0.0 | 0.36 Other | | 0.02003 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311290.0 ave 311290 max 311290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311290 Ave neighs/atom = 77.822500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.452432223657, Press = 727.422876403199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13880.22 -13880.22 -14017.363 -14017.363 265.31182 265.31182 47860.951 47860.951 513.55729 513.55729 6000 -13874.143 -13874.143 -14020.344 -14020.344 282.83644 282.83644 47823.358 47823.358 1491.2019 1491.2019 Loop time of 54.4667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.130 hours/ns, 18.360 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.166 | 54.166 | 54.166 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048848 | 0.048848 | 0.048848 | 0.0 | 0.09 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.23152 | 0.23152 | 0.23152 | 0.0 | 0.43 Other | | 0.02019 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311444.0 ave 311444 max 311444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311444 Ave neighs/atom = 77.861000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.610071877584, Press = 17.7903230047115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13874.143 -13874.143 -14020.344 -14020.344 282.83644 282.83644 47823.358 47823.358 1491.2019 1491.2019 7000 -13880.514 -13880.514 -14019.502 -14019.502 268.88252 268.88252 47908.507 47908.507 -1036.1871 -1036.1871 Loop time of 52.3309 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.536 hours/ns, 19.109 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.06 | 52.06 | 52.06 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040642 | 0.040642 | 0.040642 | 0.0 | 0.08 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.20979 | 0.20979 | 0.20979 | 0.0 | 0.40 Other | | 0.02019 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311504.0 ave 311504 max 311504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311504 Ave neighs/atom = 77.876000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.012114567408, Press = -4.48329267568774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13880.514 -13880.514 -14019.502 -14019.502 268.88252 268.88252 47908.507 47908.507 -1036.1871 -1036.1871 8000 -13879.31 -13879.31 -14018.24 -14018.24 268.76918 268.76918 47900.154 47900.154 -711.71987 -711.71987 Loop time of 54.0076 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 15.002 hours/ns, 18.516 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.778 | 53.778 | 53.778 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040501 | 0.040501 | 0.040501 | 0.0 | 0.07 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.16932 | 0.16932 | 0.16932 | 0.0 | 0.31 Other | | 0.01988 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311402.0 ave 311402 max 311402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311402 Ave neighs/atom = 77.850500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.088072843578, Press = 19.9536962139672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13879.31 -13879.31 -14018.24 -14018.24 268.76918 268.76918 47900.154 47900.154 -711.71987 -711.71987 9000 -13873.264 -13873.264 -14014.598 -14014.598 273.41892 273.41892 47847.43 47847.43 1351.3965 1351.3965 Loop time of 53.1796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.772 hours/ns, 18.804 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.845 | 52.845 | 52.845 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080142 | 0.080142 | 0.080142 | 0.0 | 0.15 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.23459 | 0.23459 | 0.23459 | 0.0 | 0.44 Other | | 0.02006 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311262.0 ave 311262 max 311262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311262 Ave neighs/atom = 77.815500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.383464358377, Press = 12.2280949131984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13873.264 -13873.264 -14014.598 -14014.598 273.41892 273.41892 47847.43 47847.43 1351.3965 1351.3965 10000 -13875.848 -13875.848 -14016.169 -14016.169 271.46095 271.46095 47872.004 47872.004 394.42772 394.42772 Loop time of 52.4242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.648 ns/day, 14.562 hours/ns, 19.075 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.167 | 52.167 | 52.167 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040248 | 0.040248 | 0.040248 | 0.0 | 0.08 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18707 | 0.18707 | 0.18707 | 0.0 | 0.36 Other | | 0.02996 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311392.0 ave 311392 max 311392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311392 Ave neighs/atom = 77.848000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.298219064673, Press = 4.11256890178866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13875.848 -13875.848 -14016.169 -14016.169 271.46095 271.46095 47872.004 47872.004 394.42772 394.42772 11000 -13880.74 -13880.74 -14018.7 -14018.7 266.89317 266.89317 47903.178 47903.178 -896.70034 -896.70034 Loop time of 53.9155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.603 ns/day, 14.977 hours/ns, 18.548 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.687 | 53.687 | 53.687 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040209 | 0.040209 | 0.040209 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16857 | 0.16857 | 0.16857 | 0.0 | 0.31 Other | | 0.02015 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311332.0 ave 311332 max 311332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311332 Ave neighs/atom = 77.833000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.181711162333, Press = 2.01454664861022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13880.74 -13880.74 -14018.7 -14018.7 266.89317 266.89317 47903.178 47903.178 -896.70034 -896.70034 12000 -13879.029 -13879.029 -14019.863 -14019.863 272.45393 272.45393 47887.829 47887.829 -429.55959 -429.55959 Loop time of 52.9382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.705 hours/ns, 18.890 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.708 | 52.708 | 52.708 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040502 | 0.040502 | 0.040502 | 0.0 | 0.08 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.16946 | 0.16946 | 0.16946 | 0.0 | 0.32 Other | | 0.02004 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311378.0 ave 311378 max 311378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311378 Ave neighs/atom = 77.844500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.921836123606, Press = 11.4619099277169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13879.029 -13879.029 -14019.863 -14019.863 272.45393 272.45393 47887.829 47887.829 -429.55959 -429.55959 13000 -13879.086 -13879.086 -14020.59 -14020.59 273.7498 273.7498 47798.836 47798.836 2059.7493 2059.7493 Loop time of 52.9608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.711 hours/ns, 18.882 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.703 | 52.703 | 52.703 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040428 | 0.040428 | 0.040428 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18871 | 0.18871 | 0.18871 | 0.0 | 0.36 Other | | 0.029 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311470.0 ave 311470 max 311470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311470 Ave neighs/atom = 77.867500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.939816045422, Press = 2.55582529845422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13879.086 -13879.086 -14020.59 -14020.59 273.7498 273.7498 47798.836 47798.836 2059.7493 2059.7493 14000 -13872.139 -13872.139 -14013.705 -14013.705 273.8686 273.8686 47913.932 47913.932 -537.43217 -537.43217 Loop time of 56.4388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.677 hours/ns, 17.718 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.178 | 56.178 | 56.178 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040409 | 0.040409 | 0.040409 | 0.0 | 0.07 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.20052 | 0.20052 | 0.20052 | 0.0 | 0.36 Other | | 0.02018 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311514.0 ave 311514 max 311514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311514 Ave neighs/atom = 77.878500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.053841616608, Press = 0.995183109854505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13872.139 -13872.139 -14013.705 -14013.705 273.8686 273.8686 47913.932 47913.932 -537.43217 -537.43217 15000 -13879.09 -13879.09 -14019.725 -14019.725 272.06702 272.06702 47872.854 47872.854 -93.011888 -93.011888 Loop time of 54.7722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.214 hours/ns, 18.257 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.502 | 54.502 | 54.502 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042046 | 0.042046 | 0.042046 | 0.0 | 0.08 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.1879 | 0.1879 | 0.1879 | 0.0 | 0.34 Other | | 0.04035 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311326.0 ave 311326 max 311326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311326 Ave neighs/atom = 77.831500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.187708855388, Press = 3.89243966306433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13879.09 -13879.09 -14019.725 -14019.725 272.06702 272.06702 47872.854 47872.854 -93.011888 -93.011888 16000 -13882.526 -13882.526 -14022.502 -14022.502 270.79217 270.79217 47843.465 47843.465 497.32467 497.32467 Loop time of 54.4669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.130 hours/ns, 18.360 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.205 | 54.205 | 54.205 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040768 | 0.040768 | 0.040768 | 0.0 | 0.07 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.2005 | 0.2005 | 0.2005 | 0.0 | 0.37 Other | | 0.02081 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311328.0 ave 311328 max 311328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311328 Ave neighs/atom = 77.832000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.159243350637, Press = 3.81998315785325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13882.526 -13882.526 -14022.502 -14022.502 270.79217 270.79217 47843.465 47843.465 497.32467 497.32467 17000 -13874.87 -13874.87 -14016.189 -14016.189 273.39209 273.39209 47860.677 47860.677 750.50227 750.50227 Loop time of 51.5652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.324 hours/ns, 19.393 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.278 | 51.278 | 51.278 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040404 | 0.040404 | 0.040404 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20651 | 0.20651 | 0.20651 | 0.0 | 0.40 Other | | 0.04003 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311474.0 ave 311474 max 311474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311474 Ave neighs/atom = 77.868500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.066185049488, Press = 1.51790426540233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13874.87 -13874.87 -14016.189 -14016.189 273.39209 273.39209 47860.677 47860.677 750.50227 750.50227 18000 -13878.826 -13878.826 -14019.507 -14019.507 272.15509 272.15509 47903.9 47903.9 -978.93543 -978.93543 Loop time of 53.4007 on 1 procs for 1000 steps with 4000 atoms Performance: 1.618 ns/day, 14.834 hours/ns, 18.726 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.16 | 53.16 | 53.16 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041693 | 0.041693 | 0.041693 | 0.0 | 0.08 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.17719 | 0.17719 | 0.17719 | 0.0 | 0.33 Other | | 0.02129 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311320.0 ave 311320 max 311320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311320 Ave neighs/atom = 77.830000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.204684339099, Press = 0.312240642029353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13878.826 -13878.826 -14019.507 -14019.507 272.15509 272.15509 47903.9 47903.9 -978.93543 -978.93543 19000 -13872.781 -13872.781 -14012.984 -14012.984 271.23252 271.23252 47912.244 47912.244 -462.13208 -462.13208 Loop time of 53.2699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.622 ns/day, 14.797 hours/ns, 18.772 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.946 | 52.946 | 52.946 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061527 | 0.061527 | 0.061527 | 0.0 | 0.12 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.24212 | 0.24212 | 0.24212 | 0.0 | 0.45 Other | | 0.02022 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311362.0 ave 311362 max 311362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311362 Ave neighs/atom = 77.840500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.268473928162, Press = 4.24731997712287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13872.781 -13872.781 -14012.984 -14012.984 271.23252 271.23252 47912.244 47912.244 -462.13208 -462.13208 20000 -13879.95 -13879.95 -14021.656 -14021.656 274.13995 274.13995 47800.713 47800.713 1841.5027 1841.5027 Loop time of 53.8889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.603 ns/day, 14.969 hours/ns, 18.557 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.641 | 53.641 | 53.641 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040355 | 0.040355 | 0.040355 | 0.0 | 0.07 Output | 5.35e-05 | 5.35e-05 | 5.35e-05 | 0.0 | 0.00 Modify | 0.18745 | 0.18745 | 0.18745 | 0.0 | 0.35 Other | | 0.02013 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311268.0 ave 311268 max 311268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311268 Ave neighs/atom = 77.817000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.332588697135, Press = 2.31737642251526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13879.95 -13879.95 -14021.656 -14021.656 274.13995 274.13995 47800.713 47800.713 1841.5027 1841.5027 21000 -13877.494 -13877.494 -14019.5 -14019.5 274.72009 274.72009 47889.36 47889.36 -368.36472 -368.36472 Loop time of 57.6213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.499 ns/day, 16.006 hours/ns, 17.355 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.307 | 57.307 | 57.307 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042624 | 0.042624 | 0.042624 | 0.0 | 0.07 Output | 6.46e-05 | 6.46e-05 | 6.46e-05 | 0.0 | 0.00 Modify | 0.21125 | 0.21125 | 0.21125 | 0.0 | 0.37 Other | | 0.06032 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311542.0 ave 311542 max 311542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311542 Ave neighs/atom = 77.885500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.291362651817, Press = -1.71911385237871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13877.494 -13877.494 -14019.5 -14019.5 274.72009 274.72009 47889.36 47889.36 -368.36472 -368.36472 22000 -13878.641 -13878.641 -14018.78 -14018.78 271.10812 271.10812 47930.341 47930.341 -1638.8079 -1638.8079 Loop time of 50.7058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.085 hours/ns, 19.722 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.452 | 50.452 | 50.452 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059853 | 0.059853 | 0.059853 | 0.0 | 0.12 Output | 0.000118 | 0.000118 | 0.000118 | 0.0 | 0.00 Modify | 0.17364 | 0.17364 | 0.17364 | 0.0 | 0.34 Other | | 0.01983 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311422.0 ave 311422 max 311422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311422 Ave neighs/atom = 77.855500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.256596852603, Press = 2.93768430165104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13878.641 -13878.641 -14018.78 -14018.78 271.10812 271.10812 47930.341 47930.341 -1638.8079 -1638.8079 23000 -13878.895 -13878.895 -14017.421 -14017.421 267.98766 267.98766 47846.493 47846.493 984.05337 984.05337 Loop time of 51.4639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.296 hours/ns, 19.431 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.217 | 51.217 | 51.217 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040254 | 0.040254 | 0.040254 | 0.0 | 0.08 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.18695 | 0.18695 | 0.18695 | 0.0 | 0.36 Other | | 0.01994 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311354.0 ave 311354 max 311354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311354 Ave neighs/atom = 77.838500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.130477920683, Press = 3.07785101337319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13878.895 -13878.895 -14017.421 -14017.421 267.98766 267.98766 47846.493 47846.493 984.05337 984.05337 24000 -13878.838 -13878.838 -14020.067 -14020.067 273.21641 273.21641 47857.185 47857.185 436.42758 436.42758 Loop time of 47.3278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.826 ns/day, 13.147 hours/ns, 21.129 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.049 | 47.049 | 47.049 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070484 | 0.070484 | 0.070484 | 0.0 | 0.15 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16818 | 0.16818 | 0.16818 | 0.0 | 0.36 Other | | 0.0403 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311468.0 ave 311468 max 311468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311468 Ave neighs/atom = 77.867000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.087092546338, Press = 0.694816298452813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13878.838 -13878.838 -14020.067 -14020.067 273.21641 273.21641 47857.185 47857.185 436.42758 436.42758 25000 -13874.302 -13874.302 -14014.875 -14014.875 271.94687 271.94687 47906.136 47906.136 -395.82743 -395.82743 Loop time of 44.2138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.282 hours/ns, 22.617 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.988 | 43.988 | 43.988 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04004 | 0.04004 | 0.04004 | 0.0 | 0.09 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.38 Other | | 0.01982 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311450.0 ave 311450 max 311450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311450 Ave neighs/atom = 77.862500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.063869052264, Press = 0.960613912081378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13874.302 -13874.302 -14014.875 -14014.875 271.94687 271.94687 47906.136 47906.136 -395.82743 -395.82743 26000 -13879.251 -13879.251 -14018.121 -14018.121 268.6528 268.6528 47884.53 47884.53 -126.83191 -126.83191 Loop time of 44.1478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.263 hours/ns, 22.651 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.923 | 43.923 | 43.923 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039995 | 0.039995 | 0.039995 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16517 | 0.16517 | 0.16517 | 0.0 | 0.37 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311358.0 ave 311358 max 311358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311358 Ave neighs/atom = 77.839500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.140962431081, Press = 3.36662632292612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13879.251 -13879.251 -14018.121 -14018.121 268.6528 268.6528 47884.53 47884.53 -126.83191 -126.83191 27000 -13874.1 -13874.1 -14014.918 -14014.918 272.4228 272.4228 47792.689 47792.689 2851.0246 2851.0246 Loop time of 44.0887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.247 hours/ns, 22.682 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.864 | 43.864 | 43.864 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039609 | 0.039609 | 0.039609 | 0.0 | 0.09 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.38 Other | | 0.01966 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311464.0 ave 311464 max 311464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311464 Ave neighs/atom = 77.866000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.170131869773, Press = 1.97546602746518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13874.1 -13874.1 -14014.918 -14014.918 272.4228 272.4228 47792.689 47792.689 2851.0246 2851.0246 28000 -13878.625 -13878.625 -14018.446 -14018.446 270.49312 270.49312 47891.027 47891.027 -318.19659 -318.19659 Loop time of 44.0741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.243 hours/ns, 22.689 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.848 | 43.848 | 43.848 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039584 | 0.039584 | 0.039584 | 0.0 | 0.09 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16529 | 0.16529 | 0.16529 | 0.0 | 0.38 Other | | 0.02073 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311436.0 ave 311436 max 311436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311436 Ave neighs/atom = 77.859000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.248804193198, Press = -0.852926383015384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13878.625 -13878.625 -14018.446 -14018.446 270.49312 270.49312 47891.027 47891.027 -318.19659 -318.19659 29000 -13879.794 -13879.794 -14019.253 -14019.253 269.79167 269.79167 47893.56 47893.56 -631.24694 -631.24694 Loop time of 44.1034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.959 ns/day, 12.251 hours/ns, 22.674 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.879 | 43.879 | 43.879 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039557 | 0.039557 | 0.039557 | 0.0 | 0.09 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16519 | 0.16519 | 0.16519 | 0.0 | 0.37 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311424.0 ave 311424 max 311424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311424 Ave neighs/atom = 77.856000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.258416876792, Press = 1.98084102625445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13879.794 -13879.794 -14019.253 -14019.253 269.79167 269.79167 47893.56 47893.56 -631.24694 -631.24694 30000 -13876.711 -13876.711 -14018.319 -14018.319 273.95093 273.95093 47847.77 47847.77 860.35986 860.35986 Loop time of 44.5013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.361 hours/ns, 22.471 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.275 | 44.275 | 44.275 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040268 | 0.040268 | 0.040268 | 0.0 | 0.09 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16655 | 0.16655 | 0.16655 | 0.0 | 0.37 Other | | 0.01978 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311444.0 ave 311444 max 311444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311444 Ave neighs/atom = 77.861000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.255981716749, Press = 1.74932405209462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13876.711 -13876.711 -14018.319 -14018.319 273.95093 273.95093 47847.77 47847.77 860.35986 860.35986 31000 -13880.225 -13880.225 -14018.18 -14018.18 266.88256 266.88256 47846.762 47846.762 877.98366 877.98366 Loop time of 44.2446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.290 hours/ns, 22.602 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.014 | 44.014 | 44.014 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039563 | 0.039563 | 0.039563 | 0.0 | 0.09 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.17131 | 0.17131 | 0.17131 | 0.0 | 0.39 Other | | 0.01984 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311460.0 ave 311460 max 311460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311460 Ave neighs/atom = 77.865000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.211848794093, Press = 0.84518599833568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13880.225 -13880.225 -14018.18 -14018.18 266.88256 266.88256 47846.762 47846.762 877.98366 877.98366 32000 -13878.37 -13878.37 -14016.518 -14016.518 267.25535 267.25535 47907.845 47907.845 -770.00794 -770.00794 Loop time of 44.0561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.238 hours/ns, 22.698 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.832 | 43.832 | 43.832 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039353 | 0.039353 | 0.039353 | 0.0 | 0.09 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.16541 | 0.16541 | 0.16541 | 0.0 | 0.38 Other | | 0.01962 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311426.0 ave 311426 max 311426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311426 Ave neighs/atom = 77.856500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.176382089865, Press = -0.30451066257425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13878.37 -13878.37 -14016.518 -14016.518 267.25535 267.25535 47907.845 47907.845 -770.00794 -770.00794 33000 -13877.11 -13877.11 -14018.147 -14018.147 272.84442 272.84442 47921.803 47921.803 -1178.1441 -1178.1441 Loop time of 43.9325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.203 hours/ns, 22.762 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.706 | 43.706 | 43.706 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039835 | 0.039835 | 0.039835 | 0.0 | 0.09 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16631 | 0.16631 | 0.16631 | 0.0 | 0.38 Other | | 0.01982 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311360.0 ave 311360 max 311360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311360 Ave neighs/atom = 77.840000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.103856070094, Press = 2.89379941777571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13877.11 -13877.11 -14018.147 -14018.147 272.84442 272.84442 47921.803 47921.803 -1178.1441 -1178.1441 34000 -13877.365 -13877.365 -14019.431 -14019.431 274.83633 274.83633 47824.327 47824.327 1498.1797 1498.1797 Loop time of 44.0343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.710 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.81 | 43.81 | 43.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039531 | 0.039531 | 0.039531 | 0.0 | 0.09 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16481 | 0.16481 | 0.16481 | 0.0 | 0.37 Other | | 0.01971 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311410.0 ave 311410 max 311410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311410 Ave neighs/atom = 77.852500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.079570124298, Press = 1.7868968116554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13877.365 -13877.365 -14019.431 -14019.431 274.83633 274.83633 47824.327 47824.327 1498.1797 1498.1797 35000 -13877.748 -13877.748 -14019.873 -14019.873 274.94995 274.94995 47853.687 47853.687 568.84875 568.84875 Loop time of 43.982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.217 hours/ns, 22.737 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.757 | 43.757 | 43.757 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039393 | 0.039393 | 0.039393 | 0.0 | 0.09 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16621 | 0.16621 | 0.16621 | 0.0 | 0.38 Other | | 0.01985 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311492.0 ave 311492 max 311492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311492 Ave neighs/atom = 77.873000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.067559639867, Press = 0.245063429198562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13877.748 -13877.748 -14019.873 -14019.873 274.94995 274.94995 47853.687 47853.687 568.84875 568.84875 36000 -13875.024 -13875.024 -14015.987 -14015.987 272.70231 272.70231 47909.483 47909.483 -716.73677 -716.73677 Loop time of 43.8791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.969 ns/day, 12.189 hours/ns, 22.790 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.655 | 43.655 | 43.655 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039745 | 0.039745 | 0.039745 | 0.0 | 0.09 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.16461 | 0.16461 | 0.16461 | 0.0 | 0.38 Other | | 0.01975 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311428.0 ave 311428 max 311428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311428 Ave neighs/atom = 77.857000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.126262745995, Press = 0.312699157930583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13875.024 -13875.024 -14015.987 -14015.987 272.70231 272.70231 47909.483 47909.483 -716.73677 -716.73677 37000 -13875.892 -13875.892 -14016.172 -14016.172 271.38098 271.38098 47888.898 47888.898 -112.61414 -112.61414 Loop time of 44.2903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.303 hours/ns, 22.578 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.065 | 44.065 | 44.065 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039452 | 0.039452 | 0.039452 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16608 | 0.16608 | 0.16608 | 0.0 | 0.37 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311318.0 ave 311318 max 311318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311318 Ave neighs/atom = 77.829500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.112986184065, Press = 1.7889485306582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13875.892 -13875.892 -14016.172 -14016.172 271.38098 271.38098 47888.898 47888.898 -112.61414 -112.61414 38000 -13881.843 -13881.843 -14021.217 -14021.217 269.6274 269.6274 47838.967 47838.967 772.92523 772.92523 Loop time of 44.0987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.959 ns/day, 12.250 hours/ns, 22.676 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.869 | 43.869 | 43.869 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044224 | 0.044224 | 0.044224 | 0.0 | 0.10 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16545 | 0.16545 | 0.16545 | 0.0 | 0.38 Other | | 0.01985 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311378.0 ave 311378 max 311378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311378 Ave neighs/atom = 77.844500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.06898773523, Press = 0.824752026673055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13881.843 -13881.843 -14021.217 -14021.217 269.6274 269.6274 47838.967 47838.967 772.92523 772.92523 39000 -13876.826 -13876.826 -14019.071 -14019.071 275.18148 275.18148 47891.392 47891.392 -500.04632 -500.04632 Loop time of 43.8476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.180 hours/ns, 22.806 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.622 | 43.622 | 43.622 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039833 | 0.039833 | 0.039833 | 0.0 | 0.09 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.16581 | 0.16581 | 0.16581 | 0.0 | 0.38 Other | | 0.01968 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311494.0 ave 311494 max 311494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311494 Ave neighs/atom = 77.873500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.043725185853, Press = 0.755486902086423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13876.826 -13876.826 -14019.071 -14019.071 275.18148 275.18148 47891.392 47891.392 -500.04632 -500.04632 40000 -13878.312 -13878.312 -14018.468 -14018.468 271.14108 271.14108 47871.059 47871.059 147.19221 147.19221 Loop time of 43.9373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.205 hours/ns, 22.760 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.713 | 43.713 | 43.713 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039615 | 0.039615 | 0.039615 | 0.0 | 0.09 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16447 | 0.16447 | 0.16447 | 0.0 | 0.37 Other | | 0.01968 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311316.0 ave 311316 max 311316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311316 Ave neighs/atom = 77.829000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.003049657295, Press = 1.48388784999817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13878.312 -13878.312 -14018.468 -14018.468 271.14108 271.14108 47871.059 47871.059 147.19221 147.19221 41000 -13882.855 -13882.855 -14023.21 -14023.21 271.5264 271.5264 47812.628 47812.628 1235.1674 1235.1674 Loop time of 43.7836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.162 hours/ns, 22.840 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.559 | 43.559 | 43.559 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039451 | 0.039451 | 0.039451 | 0.0 | 0.09 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16517 | 0.16517 | 0.16517 | 0.0 | 0.38 Other | | 0.01985 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311424.0 ave 311424 max 311424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311424 Ave neighs/atom = 77.856000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.004246216861, Press = 0.554756792504019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13882.855 -13882.855 -14023.21 -14023.21 271.5264 271.5264 47812.628 47812.628 1235.1674 1235.1674 42000 -13877.017 -13877.017 -14018.118 -14018.118 272.96988 272.96988 47929.877 47929.877 -1559.6085 -1559.6085 Loop time of 43.414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.990 ns/day, 12.059 hours/ns, 23.034 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.19 | 43.19 | 43.19 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039381 | 0.039381 | 0.039381 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16439 | 0.16439 | 0.16439 | 0.0 | 0.38 Other | | 0.01987 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311498.0 ave 311498 max 311498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311498 Ave neighs/atom = 77.874500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.976692741729, Press = -0.523796951251733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13877.017 -13877.017 -14018.118 -14018.118 272.96988 272.96988 47929.877 47929.877 -1559.6085 -1559.6085 43000 -13883.383 -13883.383 -14021.484 -14021.484 267.1665 267.1665 47923.776 47923.776 -1723.9705 -1723.9705 Loop time of 44.2702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.297 hours/ns, 22.589 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.044 | 44.044 | 44.044 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040067 | 0.040067 | 0.040067 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16563 | 0.16563 | 0.16563 | 0.0 | 0.37 Other | | 0.02 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311302.0 ave 311302 max 311302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311302 Ave neighs/atom = 77.825500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.955669757212, Press = 1.61622402413653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13883.383 -13883.383 -14021.484 -14021.484 267.1665 267.1665 47923.776 47923.776 -1723.9705 -1723.9705 44000 -13876.645 -13876.645 -14018.162 -14018.162 273.77274 273.77274 47829.644 47829.644 1452.1546 1452.1546 Loop time of 44.0345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.709 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.809 | 43.809 | 43.809 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039662 | 0.039662 | 0.039662 | 0.0 | 0.09 Output | 7.19e-05 | 7.19e-05 | 7.19e-05 | 0.0 | 0.00 Modify | 0.1654 | 0.1654 | 0.1654 | 0.0 | 0.38 Other | | 0.01991 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311412.0 ave 311412 max 311412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311412 Ave neighs/atom = 77.853000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.924788474287, Press = 1.4224604756329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13876.645 -13876.645 -14018.162 -14018.162 273.77274 273.77274 47829.644 47829.644 1452.1546 1452.1546 45000 -13878.622 -13878.622 -14018.072 -14018.072 269.77692 269.77692 47868.324 47868.324 312.58021 312.58021 Loop time of 44.1416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.262 hours/ns, 22.654 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.915 | 43.915 | 43.915 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041886 | 0.041886 | 0.041886 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 0.37 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311410.0 ave 311410 max 311410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311410 Ave neighs/atom = 77.852500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.918938334982, Press = 0.167494387613728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13878.622 -13878.622 -14018.072 -14018.072 269.77692 269.77692 47868.324 47868.324 312.58021 312.58021 46000 -13873.668 -13873.668 -14017.332 -14017.332 277.92805 277.92805 47916.66 47916.66 -947.94182 -947.94182 Loop time of 42.716 on 1 procs for 1000 steps with 4000 atoms Performance: 2.023 ns/day, 11.866 hours/ns, 23.410 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.493 | 42.493 | 42.493 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041165 | 0.041165 | 0.041165 | 0.0 | 0.10 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.16255 | 0.16255 | 0.16255 | 0.0 | 0.38 Other | | 0.01952 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311480.0 ave 311480 max 311480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311480 Ave neighs/atom = 77.870000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.952550688488, Press = 0.797010479802606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13873.668 -13873.668 -14017.332 -14017.332 277.92805 277.92805 47916.66 47916.66 -947.94182 -947.94182 47000 -13878.718 -13878.718 -14020.037 -14020.037 273.39001 273.39001 47869.572 47869.572 57.908372 57.908372 Loop time of 42.4832 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.801 hours/ns, 23.539 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.261 | 42.261 | 42.261 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038478 | 0.038478 | 0.038478 | 0.0 | 0.09 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16413 | 0.16413 | 0.16413 | 0.0 | 0.39 Other | | 0.01934 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311342.0 ave 311342 max 311342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311342 Ave neighs/atom = 77.835500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.003300290323, Press = 1.33596228729451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13878.718 -13878.718 -14020.037 -14020.037 273.39001 273.39001 47869.572 47869.572 57.908372 57.908372 48000 -13876.06 -13876.06 -14016.842 -14016.842 272.35248 272.35248 47812.83 47812.83 2014.7469 2014.7469 Loop time of 42.5086 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.808 hours/ns, 23.525 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.288 | 42.288 | 42.288 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039088 | 0.039088 | 0.039088 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16194 | 0.16194 | 0.16194 | 0.0 | 0.38 Other | | 0.01948 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311400.0 ave 311400 max 311400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311400 Ave neighs/atom = 77.850000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.99911591993, Press = 0.24898113449975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13876.06 -13876.06 -14016.842 -14016.842 272.35248 272.35248 47812.83 47812.83 2014.7469 2014.7469 49000 -13879.216 -13879.216 -14017.152 -14017.152 266.8458 266.8458 47923.816 47923.816 -1314.466 -1314.466 Loop time of 42.4497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.792 hours/ns, 23.557 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.229 | 42.229 | 42.229 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039082 | 0.039082 | 0.039082 | 0.0 | 0.09 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.16263 | 0.16263 | 0.16263 | 0.0 | 0.38 Other | | 0.0194 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311478.0 ave 311478 max 311478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311478 Ave neighs/atom = 77.869500 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 47875.5598884813 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0