# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.619999974966049*${_u_distance} variable latticeconst_converted equal 3.619999974966049*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61999997496605 Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200000 36.200000 36.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_EtesamiAsadi_2018_Cu__MO_227887284491_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 47437.9270158353 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47437.9270158353*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47437.9270158353 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 47437.927 47437.927 3179.1711 3179.1711 1000 -13867.232 -13867.232 -14007.82 -14007.82 271.97679 271.97679 48112.105 48112.105 543.42572 543.42572 Loop time of 83.7621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.267 hours/ns, 11.939 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.551 | 83.551 | 83.551 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037515 | 0.037515 | 0.037515 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.15564 | 0.15564 | 0.15564 | 0.0 | 0.19 Other | | 0.01799 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13867.232 -13867.232 -14007.82 -14007.82 271.97679 271.97679 48112.105 48112.105 543.42572 543.42572 2000 -13879.377 -13879.377 -14017.028 -14017.028 266.29485 266.29485 48085.192 48085.192 167.60693 167.60693 Loop time of 90.2315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.064 hours/ns, 11.083 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.997 | 89.997 | 89.997 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038403 | 0.038403 | 0.038403 | 0.0 | 0.04 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.15771 | 0.15771 | 0.15771 | 0.0 | 0.17 Other | | 0.03827 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310816.0 ave 310816 max 310816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310816 Ave neighs/atom = 77.704000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13879.377 -13879.377 -14017.028 -14017.028 266.29485 266.29485 48085.192 48085.192 167.60693 167.60693 3000 -13871.548 -13871.548 -14016.379 -14016.379 280.18466 280.18466 48110.538 48110.538 -138.01998 -138.01998 Loop time of 87.855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.404 hours/ns, 11.382 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.583 | 87.583 | 87.583 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037801 | 0.037801 | 0.037801 | 0.0 | 0.04 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.19593 | 0.19593 | 0.19593 | 0.0 | 0.22 Other | | 0.03799 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311014.0 ave 311014 max 311014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311014 Ave neighs/atom = 77.753500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13871.548 -13871.548 -14016.379 -14016.379 280.18466 280.18466 48110.538 48110.538 -138.01998 -138.01998 4000 -13878.671 -13878.671 -14016.715 -14016.715 267.05445 267.05445 48094.097 48094.097 -33.749089 -33.749089 Loop time of 84.0697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.353 hours/ns, 11.895 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.816 | 83.816 | 83.816 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058013 | 0.058013 | 0.058013 | 0.0 | 0.07 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.17707 | 0.17707 | 0.17707 | 0.0 | 0.21 Other | | 0.01821 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310960.0 ave 310960 max 310960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310960 Ave neighs/atom = 77.740000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13878.671 -13878.671 -14016.715 -14016.715 267.05445 267.05445 48094.097 48094.097 -33.749089 -33.749089 5000 -13873.535 -13873.535 -14014.271 -14014.271 272.26234 272.26234 48109.478 48109.478 -226.23122 -226.23122 Loop time of 86.9261 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.146 hours/ns, 11.504 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.638 | 86.638 | 86.638 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042339 | 0.042339 | 0.042339 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.2278 | 0.2278 | 0.2278 | 0.0 | 0.26 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311000.0 ave 311000 max 311000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311000 Ave neighs/atom = 77.750000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 277.60784448246, Press = -146.698146089529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13873.535 -13873.535 -14014.271 -14014.271 272.26234 272.26234 48109.478 48109.478 -226.23122 -226.23122 6000 -13874.785 -13874.785 -14016.408 -14016.408 273.98045 273.98045 48061.173 48061.173 1086.6826 1086.6826 Loop time of 87.9841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.440 hours/ns, 11.366 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.744 | 87.744 | 87.744 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040884 | 0.040884 | 0.040884 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18078 | 0.18078 | 0.18078 | 0.0 | 0.21 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310794.0 ave 310794 max 310794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310794 Ave neighs/atom = 77.698500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.957766345827, Press = 54.9249858952751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13874.785 -13874.785 -14016.408 -14016.408 273.98045 273.98045 48061.173 48061.173 1086.6826 1086.6826 7000 -13877.2 -13877.2 -14019.643 -14019.643 275.56506 275.56506 48018.848 48018.848 2008.7528 2008.7528 Loop time of 85.2745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.687 hours/ns, 11.727 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.031 | 85.031 | 85.031 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038614 | 0.038614 | 0.038614 | 0.0 | 0.05 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.18676 | 0.18676 | 0.18676 | 0.0 | 0.22 Other | | 0.01813 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311078.0 ave 311078 max 311078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311078 Ave neighs/atom = 77.769500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.304897640096, Press = -12.7522989158175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13877.2 -13877.2 -14019.643 -14019.643 275.56506 275.56506 48018.848 48018.848 2008.7528 2008.7528 8000 -13875.047 -13875.047 -14016.287 -14016.287 273.23967 273.23967 48119.772 48119.772 -645.18444 -645.18444 Loop time of 85.6409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.789 hours/ns, 11.677 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.398 | 85.398 | 85.398 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039262 | 0.039262 | 0.039262 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18496 | 0.18496 | 0.18496 | 0.0 | 0.22 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311138.0 ave 311138 max 311138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311138 Ave neighs/atom = 77.784500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.04960011, Press = -11.1444983294274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13875.047 -13875.047 -14016.287 -14016.287 273.23967 273.23967 48119.772 48119.772 -645.18444 -645.18444 9000 -13876.742 -13876.742 -14017.043 -14017.043 271.42183 271.42183 48115.786 48115.786 -548.29117 -548.29117 Loop time of 90.2984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.083 hours/ns, 11.074 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.041 | 90.041 | 90.041 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038133 | 0.038133 | 0.038133 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.20122 | 0.20122 | 0.20122 | 0.0 | 0.22 Other | | 0.0182 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310920.0 ave 310920 max 310920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310920 Ave neighs/atom = 77.730000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.091137145897, Press = 2.17988592519176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13876.742 -13876.742 -14017.043 -14017.043 271.42183 271.42183 48115.786 48115.786 -548.29117 -548.29117 10000 -13879.133 -13879.133 -14020.7 -14020.7 273.87144 273.87144 48070.965 48070.965 355.50991 355.50991 Loop time of 87.6106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.336 hours/ns, 11.414 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.315 | 87.315 | 87.315 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057658 | 0.057658 | 0.057658 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.20031 | 0.20031 | 0.20031 | 0.0 | 0.23 Other | | 0.03807 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310902.0 ave 310902 max 310902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310902 Ave neighs/atom = 77.725500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.044133943256, Press = 1.01022186121262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13879.133 -13879.133 -14020.7 -14020.7 273.87144 273.87144 48070.965 48070.965 355.50991 355.50991 11000 -13874.53 -13874.53 -14016.317 -14016.317 274.29646 274.29646 48089.89 48089.89 221.57607 221.57607 Loop time of 89.1312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.759 hours/ns, 11.219 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.879 | 88.879 | 88.879 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038078 | 0.038078 | 0.038078 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.19609 | 0.19609 | 0.19609 | 0.0 | 0.22 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311064.0 ave 311064 max 311064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311064 Ave neighs/atom = 77.766000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.798279039634, Press = -5.08968113855587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13874.53 -13874.53 -14016.317 -14016.317 274.29646 274.29646 48089.89 48089.89 221.57607 221.57607 12000 -13877.445 -13877.445 -14018.004 -14018.004 271.92068 271.92068 48166.182 48166.182 -2158.4188 -2158.4188 Loop time of 89.584 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.884 hours/ns, 11.163 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.366 | 89.366 | 89.366 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039268 | 0.039268 | 0.039268 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.18 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310950.0 ave 310950 max 310950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310950 Ave neighs/atom = 77.737500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.736671888293, Press = -1.15295416492943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13877.445 -13877.445 -14018.004 -14018.004 271.92068 271.92068 48166.182 48166.182 -2158.4188 -2158.4188 13000 -13873.668 -13873.668 -14015.565 -14015.565 274.50988 274.50988 48110.066 48110.066 -343.8165 -343.8165 Loop time of 90.4084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.113 hours/ns, 11.061 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.089 | 90.089 | 90.089 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037949 | 0.037949 | 0.037949 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.24329 | 0.24329 | 0.24329 | 0.0 | 0.27 Other | | 0.0382 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310890.0 ave 310890 max 310890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310890 Ave neighs/atom = 77.722500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.808949685355, Press = 6.58917467147887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13873.668 -13873.668 -14015.565 -14015.565 274.50988 274.50988 48110.066 48110.066 -343.8165 -343.8165 14000 -13883.191 -13883.191 -14021.805 -14021.805 268.15796 268.15796 48025.859 48025.859 1381.7226 1381.7226 Loop time of 90.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.041 hours/ns, 11.093 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.87 | 89.87 | 89.87 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037967 | 0.037967 | 0.037967 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.22008 | 0.22008 | 0.22008 | 0.0 | 0.24 Other | | 0.01814 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310914.0 ave 310914 max 310914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310914 Ave neighs/atom = 77.728500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.739220007454, Press = -0.813303005557121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13883.191 -13883.191 -14021.805 -14021.805 268.15796 268.15796 48025.859 48025.859 1381.7226 1381.7226 15000 -13873.141 -13873.141 -14016.469 -14016.469 277.2777 277.2777 48094.245 48094.245 88.759664 88.759664 Loop time of 88.7422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.651 hours/ns, 11.269 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.502 | 88.502 | 88.502 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039502 | 0.039502 | 0.039502 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.18316 | 0.18316 | 0.18316 | 0.0 | 0.21 Other | | 0.01794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311094.0 ave 311094 max 311094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311094 Ave neighs/atom = 77.773500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.663656148684, Press = -2.34233826511735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13873.141 -13873.141 -14016.469 -14016.469 277.2777 277.2777 48094.245 48094.245 88.759664 88.759664 16000 -13876.204 -13876.204 -14017.177 -14017.177 272.7228 272.7228 48127.366 48127.366 -951.51245 -951.51245 Loop time of 88.4747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.576 hours/ns, 11.303 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.195 | 88.195 | 88.195 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058532 | 0.058532 | 0.058532 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20253 | 0.20253 | 0.20253 | 0.0 | 0.23 Other | | 0.01831 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310920.0 ave 310920 max 310920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310920 Ave neighs/atom = 77.730000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.58083615599, Press = -2.29228843502914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13876.204 -13876.204 -14017.177 -14017.177 272.7228 272.7228 48127.366 48127.366 -951.51245 -951.51245 17000 -13872.41 -13872.41 -14012.558 -14012.558 271.12473 271.12473 48124.073 48124.073 -437.39591 -437.39591 Loop time of 88.3864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.978 ns/day, 24.552 hours/ns, 11.314 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.13 | 88.13 | 88.13 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037795 | 0.037795 | 0.037795 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18033 | 0.18033 | 0.18033 | 0.0 | 0.20 Other | | 0.03803 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310958.0 ave 310958 max 310958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310958 Ave neighs/atom = 77.739500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.607845377149, Press = 2.26748458407265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13872.41 -13872.41 -14012.558 -14012.558 271.12473 271.12473 48124.073 48124.073 -437.39591 -437.39591 18000 -13880.517 -13880.517 -14021.778 -14021.778 273.27987 273.27987 48034.315 48034.315 1235.3089 1235.3089 Loop time of 87.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.264 hours/ns, 11.448 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.075 | 87.075 | 87.075 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038407 | 0.038407 | 0.038407 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18242 | 0.18242 | 0.18242 | 0.0 | 0.21 Other | | 0.05445 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310938.0 ave 310938 max 310938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310938 Ave neighs/atom = 77.734500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.622096590809, Press = 1.91102084108571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13880.517 -13880.517 -14021.778 -14021.778 273.27987 273.27987 48034.315 48034.315 1235.3089 1235.3089 19000 -13873.996 -13873.996 -14016.368 -14016.368 275.42875 275.42875 48065.847 48065.847 931.60697 931.60697 Loop time of 88.2319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.509 hours/ns, 11.334 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.952 | 87.952 | 87.952 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03777 | 0.03777 | 0.03777 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.22359 | 0.22359 | 0.22359 | 0.0 | 0.25 Other | | 0.01832 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311086.0 ave 311086 max 311086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311086 Ave neighs/atom = 77.771500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.532334401347, Press = -2.4437198776976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13873.996 -13873.996 -14016.368 -14016.368 275.42875 275.42875 48065.847 48065.847 931.60697 931.60697 20000 -13877.284 -13877.284 -14016.909 -14016.909 270.1133 270.1133 48112.105 48112.105 -544.43882 -544.43882 Loop time of 89.2681 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.797 hours/ns, 11.202 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.981 | 88.981 | 88.981 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058433 | 0.058433 | 0.058433 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.21066 | 0.21066 | 0.21066 | 0.0 | 0.24 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311014.0 ave 311014 max 311014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311014 Ave neighs/atom = 77.753500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.572796666332, Press = -1.23178422836841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13877.284 -13877.284 -14016.909 -14016.909 270.1133 270.1133 48112.105 48112.105 -544.43882 -544.43882 21000 -13872.416 -13872.416 -14015.224 -14015.224 276.27104 276.27104 48111.737 48111.737 -198.26474 -198.26474 Loop time of 88.8065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.668 hours/ns, 11.260 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.562 | 88.562 | 88.562 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057985 | 0.057985 | 0.057985 | 0.0 | 0.07 Output | 0.0003814 | 0.0003814 | 0.0003814 | 0.0 | 0.00 Modify | 0.1678 | 0.1678 | 0.1678 | 0.0 | 0.19 Other | | 0.01813 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310884.0 ave 310884 max 310884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310884 Ave neighs/atom = 77.721000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.730296122883, Press = -0.295304436174276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13872.416 -13872.416 -14015.224 -14015.224 276.27104 276.27104 48111.737 48111.737 -198.26474 -198.26474 22000 -13877.038 -13877.038 -14014.496 -14014.496 265.92234 265.92234 48095.826 48095.826 185.72018 185.72018 Loop time of 88.2768 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.521 hours/ns, 11.328 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.999 | 87.999 | 87.999 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057883 | 0.057883 | 0.057883 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18156 | 0.18156 | 0.18156 | 0.0 | 0.21 Other | | 0.0381 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310940.0 ave 310940 max 310940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310940 Ave neighs/atom = 77.735000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.776025926539, Press = 0.266455790039301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13877.038 -13877.038 -14014.496 -14014.496 265.92234 265.92234 48095.826 48095.826 185.72018 185.72018 23000 -13872.938 -13872.938 -14014.615 -14014.615 274.08431 274.08431 48092.294 48092.294 391.54236 391.54236 Loop time of 90.2455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.068 hours/ns, 11.081 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.938 | 89.938 | 89.938 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078069 | 0.078069 | 0.078069 | 0.0 | 0.09 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.1917 | 0.1917 | 0.1917 | 0.0 | 0.21 Other | | 0.03817 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310796.0 ave 310796 max 310796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310796 Ave neighs/atom = 77.699000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.79392321717, Press = 1.9607359022461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13872.938 -13872.938 -14014.615 -14014.615 274.08431 274.08431 48092.294 48092.294 391.54236 391.54236 24000 -13877.776 -13877.776 -14017.831 -14017.831 270.94662 270.94662 48020.905 48020.905 2157.7955 2157.7955 Loop time of 89.4199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.839 hours/ns, 11.183 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.18 | 89.18 | 89.18 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058048 | 0.058048 | 0.058048 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.1641 | 0.1641 | 0.1641 | 0.0 | 0.18 Other | | 0.01821 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310926.0 ave 310926 max 310926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310926 Ave neighs/atom = 77.731500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.74968789274, Press = 0.205913253234598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13877.776 -13877.776 -14017.831 -14017.831 270.94662 270.94662 48020.905 48020.905 2157.7955 2157.7955 25000 -13874.709 -13874.709 -14013.606 -14013.606 268.70494 268.70494 48097.233 48097.233 342.04644 342.04644 Loop time of 93.3721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.937 hours/ns, 10.710 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.129 | 93.129 | 93.129 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04049 | 0.04049 | 0.04049 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18417 | 0.18417 | 0.18417 | 0.0 | 0.20 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310998.0 ave 310998 max 310998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310998 Ave neighs/atom = 77.749500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.687972106536, Press = -1.98313299918349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13874.709 -13874.709 -14013.606 -14013.606 268.70494 268.70494 48097.233 48097.233 342.04644 342.04644 26000 -13875.852 -13875.852 -14015.396 -14015.396 269.95867 269.95867 48131.838 48131.838 -935.08558 -935.08558 Loop time of 93.3073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.926 ns/day, 25.919 hours/ns, 10.717 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93 | 93 | 93 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03948 | 0.03948 | 0.03948 | 0.0 | 0.04 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.19902 | 0.19902 | 0.19902 | 0.0 | 0.21 Other | | 0.06873 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310960.0 ave 310960 max 310960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310960 Ave neighs/atom = 77.740000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.701093584891, Press = -0.691780820735696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13875.852 -13875.852 -14015.396 -14015.396 269.95867 269.95867 48131.838 48131.838 -935.08558 -935.08558 27000 -13872.888 -13872.888 -14015.986 -14015.986 276.83187 276.83187 48102.281 48102.281 -30.867955 -30.867955 Loop time of 90.164 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.046 hours/ns, 11.091 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.904 | 89.904 | 89.904 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038488 | 0.038488 | 0.038488 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.20338 | 0.20338 | 0.20338 | 0.0 | 0.23 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310896.0 ave 310896 max 310896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310896 Ave neighs/atom = 77.724000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.722869750973, Press = 0.033394667700488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13872.888 -13872.888 -14015.986 -14015.986 276.83187 276.83187 48102.281 48102.281 -30.867955 -30.867955 28000 -13876.258 -13876.258 -14017.53 -14017.53 273.30072 273.30072 48087.944 48087.944 64.995639 64.995639 Loop time of 88.7783 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.661 hours/ns, 11.264 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.447 | 88.447 | 88.447 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077682 | 0.077682 | 0.077682 | 0.0 | 0.09 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.23616 | 0.23616 | 0.23616 | 0.0 | 0.27 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310970.0 ave 310970 max 310970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310970 Ave neighs/atom = 77.742500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.75644949494, Press = 0.030165279910019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13876.258 -13876.258 -14017.53 -14017.53 273.30072 273.30072 48087.944 48087.944 64.995639 64.995639 29000 -13872.41 -13872.41 -14014.722 -14014.722 275.31195 275.31195 48083.696 48083.696 574.64218 574.64218 Loop time of 90.9813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.273 hours/ns, 10.991 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.744 | 90.744 | 90.744 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038125 | 0.038125 | 0.038125 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.18086 | 0.18086 | 0.18086 | 0.0 | 0.20 Other | | 0.01801 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310942.0 ave 310942 max 310942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310942 Ave neighs/atom = 77.735500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.770298199069, Press = -0.69770213036356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13872.41 -13872.41 -14014.722 -14014.722 275.31195 275.31195 48083.696 48083.696 574.64218 574.64218 30000 -13879.64 -13879.64 -14019.382 -14019.382 270.33972 270.33972 48074.607 48074.607 243.90949 243.90949 Loop time of 91.5802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.943 ns/day, 25.439 hours/ns, 10.919 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.269 | 91.269 | 91.269 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054158 | 0.054158 | 0.054158 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.23868 | 0.23868 | 0.23868 | 0.0 | 0.26 Other | | 0.01833 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310856.0 ave 310856 max 310856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310856 Ave neighs/atom = 77.714000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.779553578153, Press = -1.60470447635989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13879.64 -13879.64 -14019.382 -14019.382 270.33972 270.33972 48074.607 48074.607 243.90949 243.90949 31000 -13873.604 -13873.604 -14014.943 -14014.943 273.43012 273.43012 48141.752 48141.752 -1101.1025 -1101.1025 Loop time of 87.8474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.402 hours/ns, 11.383 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.581 | 87.581 | 87.581 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058111 | 0.058111 | 0.058111 | 0.0 | 0.07 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.18969 | 0.18969 | 0.18969 | 0.0 | 0.22 Other | | 0.01818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310960.0 ave 310960 max 310960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310960 Ave neighs/atom = 77.740000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.751574159095, Press = -1.77606913148061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13873.604 -13873.604 -14014.943 -14014.943 273.43012 273.43012 48141.752 48141.752 -1101.1025 -1101.1025 32000 -13882.493 -13882.493 -14018.63 -14018.63 263.3655 263.3655 48114.504 48114.504 -923.60702 -923.60702 Loop time of 80.5089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.364 hours/ns, 12.421 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.272 | 80.272 | 80.272 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038315 | 0.038315 | 0.038315 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18068 | 0.18068 | 0.18068 | 0.0 | 0.22 Other | | 0.01825 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310882.0 ave 310882 max 310882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310882 Ave neighs/atom = 77.720500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.721186783658, Press = 1.69458954297099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13882.493 -13882.493 -14018.63 -14018.63 263.3655 263.3655 48114.504 48114.504 -923.60702 -923.60702 33000 -13875.12 -13875.12 -14015.944 -14015.944 272.43227 272.43227 48053.237 48053.237 1321.776 1321.776 Loop time of 80.4011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.334 hours/ns, 12.438 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.165 | 80.165 | 80.165 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03773 | 0.03773 | 0.03773 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18078 | 0.18078 | 0.18078 | 0.0 | 0.22 Other | | 0.01798 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310860.0 ave 310860 max 310860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310860 Ave neighs/atom = 77.715000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.717670421244, Press = 0.287127935849558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13875.12 -13875.12 -14015.944 -14015.944 272.43227 272.43227 48053.237 48053.237 1321.776 1321.776 34000 -13877.11 -13877.11 -14020.106 -14020.106 276.63506 276.63506 48085.211 48085.211 -128.07844 -128.07844 Loop time of 81.2351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.565 hours/ns, 12.310 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.966 | 80.966 | 80.966 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038194 | 0.038194 | 0.038194 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.21237 | 0.21237 | 0.21237 | 0.0 | 0.26 Other | | 0.01815 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310990.0 ave 310990 max 310990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310990 Ave neighs/atom = 77.747500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.694422412397, Press = -1.09656984821749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13877.11 -13877.11 -14020.106 -14020.106 276.63506 276.63506 48085.211 48085.211 -128.07844 -128.07844 35000 -13876.185 -13876.185 -14017.676 -14017.676 273.72415 273.72415 48133.248 48133.248 -1181.5701 -1181.5701 Loop time of 82.2449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.846 hours/ns, 12.159 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.027 | 82.027 | 82.027 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038655 | 0.038655 | 0.038655 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16092 | 0.16092 | 0.16092 | 0.0 | 0.20 Other | | 0.01801 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310998.0 ave 310998 max 310998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310998 Ave neighs/atom = 77.749500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.709093693218, Press = -0.953225140965997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13876.185 -13876.185 -14017.676 -14017.676 273.72415 273.72415 48133.248 48133.248 -1181.5701 -1181.5701 36000 -13871.215 -13871.215 -14014.286 -14014.286 276.78031 276.78031 48146.127 48146.127 -1117.1069 -1117.1069 Loop time of 80.0601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.239 hours/ns, 12.491 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.842 | 79.842 | 79.842 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038089 | 0.038089 | 0.038089 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.20 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311022.0 ave 311022 max 311022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311022 Ave neighs/atom = 77.755500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.743450756222, Press = 1.31559150138765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13871.215 -13871.215 -14014.286 -14014.286 276.78031 276.78031 48146.127 48146.127 -1117.1069 -1117.1069 37000 -13877.764 -13877.764 -14019.507 -14019.507 274.21117 274.21117 48037.222 48037.222 1403.0391 1403.0391 Loop time of 81.3324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.062 ns/day, 22.592 hours/ns, 12.295 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.086 | 81.086 | 81.086 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038117 | 0.038117 | 0.038117 | 0.0 | 0.05 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.19004 | 0.19004 | 0.19004 | 0.0 | 0.23 Other | | 0.01829 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310794.0 ave 310794 max 310794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310794 Ave neighs/atom = 77.698500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.794061715514, Press = 0.744670841569159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13877.764 -13877.764 -14019.507 -14019.507 274.21117 274.21117 48037.222 48037.222 1403.0391 1403.0391 38000 -13871.515 -13871.515 -14014.957 -14014.957 277.49783 277.49783 48097.124 48097.124 250.425 250.425 Loop time of 82.4777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.910 hours/ns, 12.124 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.24 | 82.24 | 82.24 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038161 | 0.038161 | 0.038161 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18146 | 0.18146 | 0.18146 | 0.0 | 0.22 Other | | 0.01828 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310986.0 ave 310986 max 310986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310986 Ave neighs/atom = 77.746500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.852580679946, Press = -0.959947104454695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13871.515 -13871.515 -14014.957 -14014.957 277.49783 277.49783 48097.124 48097.124 250.425 250.425 39000 -13876.652 -13876.652 -14016.762 -14016.762 271.05166 271.05166 48113.404 48113.404 -500.69291 -500.69291 Loop time of 80.6759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.410 hours/ns, 12.395 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.443 | 80.443 | 80.443 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038096 | 0.038096 | 0.038096 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.17559 | 0.17559 | 0.17559 | 0.0 | 0.22 Other | | 0.01952 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310974.0 ave 310974 max 310974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310974 Ave neighs/atom = 77.743500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.885686905054, Press = -0.593696722529914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13876.652 -13876.652 -14016.762 -14016.762 271.05166 271.05166 48113.404 48113.404 -500.69291 -500.69291 40000 -13874.078 -13874.078 -14015.464 -14015.464 273.52131 273.52131 48118.044 48118.044 -457.21736 -457.21736 Loop time of 81.0903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.525 hours/ns, 12.332 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.864 | 80.864 | 80.864 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037989 | 0.037989 | 0.037989 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16995 | 0.16995 | 0.16995 | 0.0 | 0.21 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311002.0 ave 311002 max 311002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311002 Ave neighs/atom = 77.750500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.865772250875, Press = 0.103413108284705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13874.078 -13874.078 -14015.464 -14015.464 273.52131 273.52131 48118.044 48118.044 -457.21736 -457.21736 41000 -13877.36 -13877.36 -14017.81 -14017.81 271.70858 271.70858 48068.927 48068.927 630.7397 630.7397 Loop time of 83.0939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.082 hours/ns, 12.035 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.815 | 82.815 | 82.815 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038299 | 0.038299 | 0.038299 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.22188 | 0.22188 | 0.22188 | 0.0 | 0.27 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310868.0 ave 310868 max 310868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310868 Ave neighs/atom = 77.717000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.881776683306, Press = 0.900271606991047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13877.36 -13877.36 -14017.81 -14017.81 271.70858 271.70858 48068.927 48068.927 630.7397 630.7397 42000 -13870.356 -13870.356 -14014.211 -14014.211 278.29584 278.29584 48030.1 48030.1 2235.1405 2235.1405 Loop time of 79.6307 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.120 hours/ns, 12.558 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.391 | 79.391 | 79.391 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039836 | 0.039836 | 0.039836 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.18195 | 0.18195 | 0.18195 | 0.0 | 0.23 Other | | 0.01806 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310834.0 ave 310834 max 310834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310834 Ave neighs/atom = 77.708500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.93446706777, Press = -0.714595969514433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13870.356 -13870.356 -14014.211 -14014.211 278.29584 278.29584 48030.1 48030.1 2235.1405 2235.1405 43000 -13876.88 -13876.88 -14017.109 -14017.109 271.28075 271.28075 48105.461 48105.461 -316.99073 -316.99073 Loop time of 80.3897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.330 hours/ns, 12.439 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.172 | 80.172 | 80.172 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038053 | 0.038053 | 0.038053 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.20 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310950.0 ave 310950 max 310950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310950 Ave neighs/atom = 77.737500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.94568031287, Press = -1.22016100153862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13876.88 -13876.88 -14017.109 -14017.109 271.28075 271.28075 48105.461 48105.461 -316.99073 -316.99073 44000 -13871.348 -13871.348 -14017.307 -14017.307 282.36778 282.36778 48128.344 48128.344 -888.21506 -888.21506 Loop time of 79.56 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.100 hours/ns, 12.569 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.323 | 79.323 | 79.323 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03793 | 0.03793 | 0.03793 | 0.0 | 0.05 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.18144 | 0.18144 | 0.18144 | 0.0 | 0.23 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310844.0 ave 310844 max 310844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310844 Ave neighs/atom = 77.711000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 48095.5357251292 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0