# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.620386697351933*${_u_distance} variable latticeconst_converted equal 3.620386697351933*1 lattice fcc ${latticeconst_converted} lattice fcc 3.62038669735193 Lattice spacing in x,y,z = 3.6203867 3.6203867 3.6203867 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.203867 36.203867 36.203867) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.021 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_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 47453.1319343421 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47453.1319343421/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47453.1319343421/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47453.1319343421/(1*1*${_u_distance}) variable V0_metal equal 47453.1319343421/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47453.1319343421*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47453.1319343421 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 47453.132 47453.132 3178.1465 3178.1465 1000 -13867.477 -13867.477 -14015.596 -14015.596 286.54657 286.54657 48100.673 48100.673 -985.32485 -985.32485 Loop time of 69.7874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.385 hours/ns, 14.329 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.339 | 69.339 | 69.339 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.17 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.28849 | 0.28849 | 0.28849 | 0.0 | 0.41 Other | | 0.03861 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13867.477 -13867.477 -14015.596 -14015.596 286.54657 286.54657 48100.673 48100.673 -985.32485 -985.32485 2000 -13878.63 -13878.63 -14023.447 -14023.447 280.15879 280.15879 48083.009 48083.009 -1053.2934 -1053.2934 Loop time of 76.2119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.170 hours/ns, 13.121 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.848 | 75.848 | 75.848 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077256 | 0.077256 | 0.077256 | 0.0 | 0.10 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.24898 | 0.24898 | 0.24898 | 0.0 | 0.33 Other | | 0.03799 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311066.0 ave 311066 max 311066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311066 Ave neighs/atom = 77.766500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13878.63 -13878.63 -14023.447 -14023.447 280.15879 280.15879 48083.009 48083.009 -1053.2934 -1053.2934 3000 -13873.307 -13873.307 -14020.37 -14020.37 284.5028 284.5028 48084.045 48084.045 -689.95849 -689.95849 Loop time of 73.9061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.529 hours/ns, 13.531 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.614 | 73.614 | 73.614 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038216 | 0.038216 | 0.038216 | 0.0 | 0.05 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.2356 | 0.2356 | 0.2356 | 0.0 | 0.32 Other | | 0.01802 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311320.0 ave 311320 max 311320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311320 Ave neighs/atom = 77.830000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13873.307 -13873.307 -14020.37 -14020.37 284.5028 284.5028 48084.045 48084.045 -689.95849 -689.95849 4000 -13877.172 -13877.172 -14019.442 -14019.442 275.23023 275.23023 48080.378 48080.378 -623.18251 -623.18251 Loop time of 66.4806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.467 hours/ns, 15.042 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.225 | 66.225 | 66.225 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057553 | 0.057553 | 0.057553 | 0.0 | 0.09 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.17953 | 0.17953 | 0.17953 | 0.0 | 0.27 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311182.0 ave 311182 max 311182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311182 Ave neighs/atom = 77.795500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13877.172 -13877.172 -14019.442 -14019.442 275.23023 275.23023 48080.378 48080.378 -623.18251 -623.18251 5000 -13876.405 -13876.405 -14018.659 -14018.659 275.20101 275.20101 48063.104 48063.104 -67.571818 -67.571818 Loop time of 67.0577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.627 hours/ns, 14.913 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.717 | 66.717 | 66.717 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097984 | 0.097984 | 0.097984 | 0.0 | 0.15 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.21133 | 0.21133 | 0.21133 | 0.0 | 0.32 Other | | 0.03104 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311142.0 ave 311142 max 311142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311142 Ave neighs/atom = 77.785500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 276.870955284143, Press = 407.138521486422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13876.405 -13876.405 -14018.659 -14018.659 275.20101 275.20101 48063.104 48063.104 -67.571818 -67.571818 6000 -13873.514 -13873.514 -14017.5 -14017.5 278.54998 278.54998 48013.811 48013.811 1644.2046 1644.2046 Loop time of 70.4242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.227 ns/day, 19.562 hours/ns, 14.200 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.069 | 70.069 | 70.069 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097456 | 0.097456 | 0.097456 | 0.0 | 0.14 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.2384 | 0.2384 | 0.2384 | 0.0 | 0.34 Other | | 0.01973 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311144.0 ave 311144 max 311144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311144 Ave neighs/atom = 77.786000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.725241789812, Press = 24.4674579379978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13873.514 -13873.514 -14017.5 -14017.5 278.54998 278.54998 48013.811 48013.811 1644.2046 1644.2046 7000 -13879.643 -13879.643 -14019.619 -14019.619 270.79245 270.79245 48058.833 48058.833 -40.843002 -40.843002 Loop time of 70.567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.602 hours/ns, 14.171 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.17 | 70.17 | 70.17 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061159 | 0.061159 | 0.061159 | 0.0 | 0.09 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.31734 | 0.31734 | 0.31734 | 0.0 | 0.45 Other | | 0.01814 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311330.0 ave 311330 max 311330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311330 Ave neighs/atom = 77.832500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.060676124232, Press = -17.6838450617021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13879.643 -13879.643 -14019.619 -14019.619 270.79245 270.79245 48058.833 48058.833 -40.843002 -40.843002 8000 -13873.815 -13873.815 -14015.912 -14015.912 274.89735 274.89735 48118.887 48118.887 -1359.3339 -1359.3339 Loop time of 69.4347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.287 hours/ns, 14.402 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.153 | 69.153 | 69.153 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03715 | 0.03715 | 0.03715 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20628 | 0.20628 | 0.20628 | 0.0 | 0.30 Other | | 0.03808 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311292.0 ave 311292 max 311292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311292 Ave neighs/atom = 77.823000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.310967011479, Press = 3.95166622641685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13873.815 -13873.815 -14015.912 -14015.912 274.89735 274.89735 48118.887 48118.887 -1359.3339 -1359.3339 9000 -13874.651 -13874.651 -14016.305 -14016.305 274.03891 274.03891 48085.293 48085.293 -495.52909 -495.52909 Loop time of 70.6336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.620 hours/ns, 14.158 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.28 | 70.28 | 70.28 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057313 | 0.057313 | 0.057313 | 0.0 | 0.08 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.24021 | 0.24021 | 0.24021 | 0.0 | 0.34 Other | | 0.05631 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311046.0 ave 311046 max 311046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311046 Ave neighs/atom = 77.761500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.345131787687, Press = 10.5501502300743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13874.651 -13874.651 -14016.305 -14016.305 274.03891 274.03891 48085.293 48085.293 -495.52909 -495.52909 10000 -13877.98 -13877.98 -14017.972 -14017.972 270.82277 270.82277 48047.054 48047.054 454.67497 454.67497 Loop time of 68.7949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.110 hours/ns, 14.536 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.44 | 68.44 | 68.44 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05711 | 0.05711 | 0.05711 | 0.0 | 0.08 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.25984 | 0.25984 | 0.25984 | 0.0 | 0.38 Other | | 0.03792 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311104.0 ave 311104 max 311104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311104 Ave neighs/atom = 77.776000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.716289674588, Press = 5.25388786246703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13877.98 -13877.98 -14017.972 -14017.972 270.82277 270.82277 48047.054 48047.054 454.67497 454.67497 11000 -13877.798 -13877.798 -14021.193 -14021.193 277.4079 277.4079 48085.773 48085.773 -909.89157 -909.89157 Loop time of 68.5855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.052 hours/ns, 14.580 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.236 | 68.236 | 68.236 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087407 | 0.087407 | 0.087407 | 0.0 | 0.13 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.24432 | 0.24432 | 0.24432 | 0.0 | 0.36 Other | | 0.01821 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311226.0 ave 311226 max 311226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311226 Ave neighs/atom = 77.806500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.611109849462, Press = 0.357800736738637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13877.798 -13877.798 -14021.193 -14021.193 277.4079 277.4079 48085.773 48085.773 -909.89157 -909.89157 12000 -13874.398 -13874.398 -14016.754 -14016.754 275.39593 275.39593 48126.205 48126.205 -1617.6454 -1617.6454 Loop time of 69.3256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.257 hours/ns, 14.425 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.071 | 69.071 | 69.071 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036874 | 0.036874 | 0.036874 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.20016 | 0.20016 | 0.20016 | 0.0 | 0.29 Other | | 0.01793 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311318.0 ave 311318 max 311318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311318 Ave neighs/atom = 77.829500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.607502826501, Press = 6.94994293604334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13874.398 -13874.398 -14016.754 -14016.754 275.39593 275.39593 48126.205 48126.205 -1617.6454 -1617.6454 13000 -13876.277 -13876.277 -14016.754 -14016.754 271.76195 271.76195 48032.221 48032.221 1046.2711 1046.2711 Loop time of 70.5436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.225 ns/day, 19.595 hours/ns, 14.176 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.097 | 70.097 | 70.097 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11692 | 0.11692 | 0.11692 | 0.0 | 0.17 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.28204 | 0.28204 | 0.28204 | 0.0 | 0.40 Other | | 0.04801 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311194.0 ave 311194 max 311194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311194 Ave neighs/atom = 77.798500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.513234373054, Press = 9.62088815511243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13876.277 -13876.277 -14016.754 -14016.754 271.76195 271.76195 48032.221 48032.221 1046.2711 1046.2711 14000 -13872.562 -13872.562 -14015.248 -14015.248 276.03496 276.03496 48035.788 48035.788 1206.043 1206.043 Loop time of 70.5969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.610 hours/ns, 14.165 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.363 | 70.363 | 70.363 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036861 | 0.036861 | 0.036861 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.17876 | 0.17876 | 0.17876 | 0.0 | 0.25 Other | | 0.01778 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311306.0 ave 311306 max 311306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311306 Ave neighs/atom = 77.826500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.6423814521, Press = 2.23105710070078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13872.562 -13872.562 -14015.248 -14015.248 276.03496 276.03496 48035.788 48035.788 1206.043 1206.043 15000 -13875.919 -13875.919 -14019.217 -14019.217 277.22046 277.22046 48058.991 48058.991 115.5923 115.5923 Loop time of 71.8901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.969 hours/ns, 13.910 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.505 | 71.505 | 71.505 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.20 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.22002 | 0.22002 | 0.22002 | 0.0 | 0.31 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311280.0 ave 311280 max 311280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311280 Ave neighs/atom = 77.820000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.634287464412, Press = 1.05417832891919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13875.919 -13875.919 -14019.217 -14019.217 277.22046 277.22046 48058.991 48058.991 115.5923 115.5923 16000 -13875.239 -13875.239 -14018.031 -14018.031 276.24009 276.24009 48086.622 48086.622 -582.36153 -582.36153 Loop time of 70.4607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.572 hours/ns, 14.192 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.145 | 70.145 | 70.145 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037024 | 0.037024 | 0.037024 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2407 | 0.2407 | 0.2407 | 0.0 | 0.34 Other | | 0.03781 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311272.0 ave 311272 max 311272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311272 Ave neighs/atom = 77.818000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.758221742789, Press = 1.25583979627142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13875.239 -13875.239 -14018.031 -14018.031 276.24009 276.24009 48086.622 48086.622 -582.36153 -582.36153 17000 -13876.028 -13876.028 -14017.666 -14017.666 274.00943 274.00943 48085.25 48085.25 -530.57239 -530.57239 Loop time of 71.8874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.969 hours/ns, 13.911 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.569 | 71.569 | 71.569 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037339 | 0.037339 | 0.037339 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.24276 | 0.24276 | 0.24276 | 0.0 | 0.34 Other | | 0.03846 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311176.0 ave 311176 max 311176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311176 Ave neighs/atom = 77.794000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.799621651825, Press = 2.70925682792604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13876.028 -13876.028 -14017.666 -14017.666 274.00943 274.00943 48085.25 48085.25 -530.57239 -530.57239 18000 -13880.368 -13880.368 -14021.638 -14021.638 273.29721 273.29721 48066.858 48066.858 -387.33726 -387.33726 Loop time of 70.1354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.482 hours/ns, 14.258 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.718 | 69.718 | 69.718 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05748 | 0.05748 | 0.05748 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.34251 | 0.34251 | 0.34251 | 0.0 | 0.49 Other | | 0.01784 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311274.0 ave 311274 max 311274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311274 Ave neighs/atom = 77.818500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.799212148718, Press = 3.48293121463056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13880.368 -13880.368 -14021.638 -14021.638 273.29721 273.29721 48066.858 48066.858 -387.33726 -387.33726 19000 -13874.957 -13874.957 -14018.875 -14018.875 278.41873 278.41873 48022.517 48022.517 1325.0807 1325.0807 Loop time of 70.6882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.636 hours/ns, 14.147 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.196 | 70.196 | 70.196 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077002 | 0.077002 | 0.077002 | 0.0 | 0.11 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.35589 | 0.35589 | 0.35589 | 0.0 | 0.50 Other | | 0.05918 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311286.0 ave 311286 max 311286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311286 Ave neighs/atom = 77.821500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.677940194703, Press = 2.55762105554125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13874.957 -13874.957 -14018.875 -14018.875 278.41873 278.41873 48022.517 48022.517 1325.0807 1325.0807 20000 -13875.996 -13875.996 -14015.73 -14015.73 270.32624 270.32624 48036.759 48036.759 994.99966 994.99966 Loop time of 70.7392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.650 hours/ns, 14.136 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.422 | 70.422 | 70.422 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037309 | 0.037309 | 0.037309 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.24102 | 0.24102 | 0.24102 | 0.0 | 0.34 Other | | 0.03859 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311384.0 ave 311384 max 311384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311384 Ave neighs/atom = 77.846000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.58075907121, Press = -1.89324602496337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13875.996 -13875.996 -14015.73 -14015.73 270.32624 270.32624 48036.759 48036.759 994.99966 994.99966 21000 -13876.179 -13876.179 -14016.332 -14016.332 271.13727 271.13727 48117.955 48117.955 -1435.4079 -1435.4079 Loop time of 68.986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.163 hours/ns, 14.496 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.581 | 68.581 | 68.581 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11748 | 0.11748 | 0.11748 | 0.0 | 0.17 Output | 7.53e-05 | 7.53e-05 | 7.53e-05 | 0.0 | 0.00 Modify | 0.24981 | 0.24981 | 0.24981 | 0.0 | 0.36 Other | | 0.03784 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311206.0 ave 311206 max 311206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311206 Ave neighs/atom = 77.801500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.5770278, Press = 0.0930703282319317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13876.179 -13876.179 -14016.332 -14016.332 271.13727 271.13727 48117.955 48117.955 -1435.4079 -1435.4079 22000 -13870.958 -13870.958 -14013.826 -14013.826 276.38885 276.38885 48094.053 48094.053 -435.44296 -435.44296 Loop time of 66.2199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.394 hours/ns, 15.101 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.845 | 65.845 | 65.845 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057095 | 0.057095 | 0.057095 | 0.0 | 0.09 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.30026 | 0.30026 | 0.30026 | 0.0 | 0.45 Other | | 0.018 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311248.0 ave 311248 max 311248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311248 Ave neighs/atom = 77.812000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.577405419491, Press = 2.43827141133942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13870.958 -13870.958 -14013.826 -14013.826 276.38885 276.38885 48094.053 48094.053 -435.44296 -435.44296 23000 -13876.96 -13876.96 -14018.789 -14018.789 274.37701 274.37701 48044.347 48044.347 529.47791 529.47791 Loop time of 75.0979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.861 hours/ns, 13.316 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.796 | 74.796 | 74.796 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042835 | 0.042835 | 0.042835 | 0.0 | 0.06 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.2206 | 0.2206 | 0.2206 | 0.0 | 0.29 Other | | 0.03818 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311040.0 ave 311040 max 311040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311040 Ave neighs/atom = 77.760000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.640244828325, Press = 2.54779113784099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13876.96 -13876.96 -14018.789 -14018.789 274.37701 274.37701 48044.347 48044.347 529.47791 529.47791 24000 -13871.403 -13871.403 -14013.101 -14013.101 274.12418 274.12418 48050.36 48050.36 911.90229 911.90229 Loop time of 65.8379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.288 hours/ns, 15.189 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.463 | 65.463 | 65.463 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097329 | 0.097329 | 0.097329 | 0.0 | 0.15 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.2597 | 0.2597 | 0.2597 | 0.0 | 0.39 Other | | 0.018 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311208.0 ave 311208 max 311208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311208 Ave neighs/atom = 77.802000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.679753379746, Press = 0.712157363797195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13871.403 -13871.403 -14013.101 -14013.101 274.12418 274.12418 48050.36 48050.36 911.90229 911.90229 25000 -13876.993 -13876.993 -14017.869 -14017.869 272.53455 272.53455 48075.387 48075.387 -258.67116 -258.67116 Loop time of 64.0791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.800 hours/ns, 15.606 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.717 | 63.717 | 63.717 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043693 | 0.043693 | 0.043693 | 0.0 | 0.07 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.29982 | 0.29982 | 0.29982 | 0.0 | 0.47 Other | | 0.01833 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311184.0 ave 311184 max 311184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311184 Ave neighs/atom = 77.796000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.699008252864, Press = 0.305815017231192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13876.993 -13876.993 -14017.869 -14017.869 272.53455 272.53455 48075.387 48075.387 -258.67116 -258.67116 26000 -13873.897 -13873.897 -14015.748 -14015.748 274.42015 274.42015 48089.174 48089.174 -505.16587 -505.16587 Loop time of 71.2648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.796 hours/ns, 14.032 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.836 | 70.836 | 70.836 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037465 | 0.037465 | 0.037465 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.35258 | 0.35258 | 0.35258 | 0.0 | 0.49 Other | | 0.03833 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311238.0 ave 311238 max 311238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311238 Ave neighs/atom = 77.809500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.665256462463, Press = 1.07768672902985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13873.897 -13873.897 -14015.748 -14015.748 274.42015 274.42015 48089.174 48089.174 -505.16587 -505.16587 27000 -13876.041 -13876.041 -14015.284 -14015.284 269.37522 269.37522 48041.924 48041.924 857.88031 857.88031 Loop time of 58.2855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.190 hours/ns, 17.157 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.011 | 58.011 | 58.011 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036825 | 0.036825 | 0.036825 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.21909 | 0.21909 | 0.21909 | 0.0 | 0.38 Other | | 0.01818 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311142.0 ave 311142 max 311142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311142 Ave neighs/atom = 77.785500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.710782363415, Press = 2.05148960372788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13876.041 -13876.041 -14015.284 -14015.284 269.37522 269.37522 48041.924 48041.924 857.88031 857.88031 28000 -13873.078 -13873.078 -14016.41 -14016.41 277.28656 277.28656 48012.255 48012.255 1719.7397 1719.7397 Loop time of 62.0822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.245 hours/ns, 16.108 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.828 | 61.828 | 61.828 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03694 | 0.03694 | 0.03694 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.17878 | 0.17878 | 0.17878 | 0.0 | 0.29 Other | | 0.03799 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311156.0 ave 311156 max 311156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311156 Ave neighs/atom = 77.789000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.688485600346, Press = -0.189544471214243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13873.078 -13873.078 -14016.41 -14016.41 277.28656 277.28656 48012.255 48012.255 1719.7397 1719.7397 29000 -13876.137 -13876.137 -14014.037 -14014.037 266.77683 266.77683 48102.656 48102.656 -852.5678 -852.5678 Loop time of 64.9302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.036 hours/ns, 15.401 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.652 | 64.652 | 64.652 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037325 | 0.037325 | 0.037325 | 0.0 | 0.06 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.22251 | 0.22251 | 0.22251 | 0.0 | 0.34 Other | | 0.01797 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311220.0 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.677771224808, Press = -0.917177140566824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13876.137 -13876.137 -14014.037 -14014.037 266.77683 266.77683 48102.656 48102.656 -852.5678 -852.5678 30000 -13877.602 -13877.602 -14018.294 -14018.294 272.17714 272.17714 48098.56 48098.56 -1091.8754 -1091.8754 Loop time of 65.906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.307 hours/ns, 15.173 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.562 | 65.562 | 65.562 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087251 | 0.087251 | 0.087251 | 0.0 | 0.13 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.21847 | 0.21847 | 0.21847 | 0.0 | 0.33 Other | | 0.03814 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311002.0 ave 311002 max 311002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311002 Ave neighs/atom = 77.750500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.705571727786, Press = 1.39305652271499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13877.602 -13877.602 -14018.294 -14018.294 272.17714 272.17714 48098.56 48098.56 -1091.8754 -1091.8754 31000 -13875.09 -13875.09 -14016.152 -14016.152 272.89534 272.89534 48080.297 48080.297 -282.43712 -282.43712 Loop time of 68.3366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.982 hours/ns, 14.633 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.052 | 68.052 | 68.052 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05682 | 0.05682 | 0.05682 | 0.0 | 0.08 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.20999 | 0.20999 | 0.20999 | 0.0 | 0.31 Other | | 0.01787 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311218.0 ave 311218 max 311218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311218 Ave neighs/atom = 77.804500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.691765288375, Press = 1.60552377981969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13875.09 -13875.09 -14016.152 -14016.152 272.89534 272.89534 48080.297 48080.297 -282.43712 -282.43712 32000 -13878.465 -13878.465 -14018.423 -14018.423 270.75752 270.75752 48067.67 48067.67 -118.59699 -118.59699 Loop time of 68.322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.978 hours/ns, 14.637 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.025 | 68.025 | 68.025 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057448 | 0.057448 | 0.057448 | 0.0 | 0.08 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.22146 | 0.22146 | 0.22146 | 0.0 | 0.32 Other | | 0.01832 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311182.0 ave 311182 max 311182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311182 Ave neighs/atom = 77.795500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.684730717715, Press = 1.23999206212705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13878.465 -13878.465 -14018.423 -14018.423 270.75752 270.75752 48067.67 48067.67 -118.59699 -118.59699 33000 -13872.495 -13872.495 -14016.654 -14016.654 278.88484 278.88484 48046.884 48046.884 720.4239 720.4239 Loop time of 67.2731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.687 hours/ns, 14.865 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.938 | 66.938 | 66.938 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037585 | 0.037585 | 0.037585 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.25906 | 0.25906 | 0.25906 | 0.0 | 0.39 Other | | 0.0381 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311182.0 ave 311182 max 311182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311182 Ave neighs/atom = 77.795500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.708687664311, Press = 0.945541747883715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13872.495 -13872.495 -14016.654 -14016.654 278.88484 278.88484 48046.884 48046.884 720.4239 720.4239 34000 -13878.067 -13878.067 -14018.871 -14018.871 272.3948 272.3948 48065.027 48065.027 -153.25763 -153.25763 Loop time of 63.1329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.537 hours/ns, 15.840 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.819 | 62.819 | 62.819 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05737 | 0.05737 | 0.05737 | 0.0 | 0.09 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.23865 | 0.23865 | 0.23865 | 0.0 | 0.38 Other | | 0.01779 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311176.0 ave 311176 max 311176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311176 Ave neighs/atom = 77.794000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.705614475389, Press = -0.479758198853293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13878.067 -13878.067 -14018.871 -14018.871 272.3948 272.3948 48065.027 48065.027 -153.25763 -153.25763 35000 -13873.291 -13873.291 -14017.379 -14017.379 278.74676 278.74676 48166.16 48166.16 -2782.6507 -2782.6507 Loop time of 65.3514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.153 hours/ns, 15.302 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.965 | 64.965 | 64.965 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036723 | 0.036723 | 0.036723 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.311 | 0.311 | 0.311 | 0.0 | 0.48 Other | | 0.03844 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311218.0 ave 311218 max 311218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311218 Ave neighs/atom = 77.804500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.696523464833, Press = 0.345690171792973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13873.291 -13873.291 -14017.379 -14017.379 278.74676 278.74676 48166.16 48166.16 -2782.6507 -2782.6507 36000 -13878.926 -13878.926 -14019.496 -14019.496 271.94244 271.94244 48075.167 48075.167 -498.97541 -498.97541 Loop time of 63.9548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.765 hours/ns, 15.636 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.718 | 63.718 | 63.718 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037556 | 0.037556 | 0.037556 | 0.0 | 0.06 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.25 Other | | 0.03806 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311164.0 ave 311164 max 311164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311164 Ave neighs/atom = 77.791000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.654749432684, Press = 2.68436306099057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13878.926 -13878.926 -14019.496 -14019.496 271.94244 271.94244 48075.167 48075.167 -498.97541 -498.97541 37000 -13876.16 -13876.16 -14018.84 -14018.84 276.02376 276.02376 48047.078 48047.078 514.26454 514.26454 Loop time of 64.1866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.346 ns/day, 17.830 hours/ns, 15.580 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.789 | 63.789 | 63.789 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077638 | 0.077638 | 0.077638 | 0.0 | 0.12 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.28188 | 0.28188 | 0.28188 | 0.0 | 0.44 Other | | 0.03814 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311200.0 ave 311200 max 311200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311200 Ave neighs/atom = 77.800000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.577551163678, Press = 0.911650184067837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13876.16 -13876.16 -14018.84 -14018.84 276.02376 276.02376 48047.078 48047.078 514.26454 514.26454 38000 -13877.412 -13877.412 -14017.42 -14017.42 270.85571 270.85571 48065.684 48065.684 83.434633 83.434633 Loop time of 69.4833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.301 hours/ns, 14.392 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.137 | 69.137 | 69.137 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057972 | 0.057972 | 0.057972 | 0.0 | 0.08 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.25072 | 0.25072 | 0.25072 | 0.0 | 0.36 Other | | 0.03799 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311246.0 ave 311246 max 311246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311246 Ave neighs/atom = 77.811500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.550491096434, Press = 0.128726054926998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13877.412 -13877.412 -14017.42 -14017.42 270.85571 270.85571 48065.684 48065.684 83.434633 83.434633 39000 -13877.686 -13877.686 -14017.884 -14017.884 271.2223 271.2223 48092.94 48092.94 -758.81677 -758.81677 Loop time of 68.7236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.090 hours/ns, 14.551 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.389 | 68.389 | 68.389 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097027 | 0.097027 | 0.097027 | 0.0 | 0.14 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.21986 | 0.21986 | 0.21986 | 0.0 | 0.32 Other | | 0.01802 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311236.0 ave 311236 max 311236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311236 Ave neighs/atom = 77.809000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.475415774569, Press = 0.254775930335233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13877.686 -13877.686 -14017.884 -14017.884 271.2223 271.2223 48092.94 48092.94 -758.81677 -758.81677 40000 -13878.84 -13878.84 -14016.426 -14016.426 266.16929 266.16929 48098.082 48098.082 -904.80395 -904.80395 Loop time of 67.1751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.660 hours/ns, 14.886 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.837 | 66.837 | 66.837 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037433 | 0.037433 | 0.037433 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.28195 | 0.28195 | 0.28195 | 0.0 | 0.42 Other | | 0.01838 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311236.0 ave 311236 max 311236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311236 Ave neighs/atom = 77.809000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.449544890479, Press = 1.4412276927395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13878.84 -13878.84 -14016.426 -14016.426 266.16929 266.16929 48098.082 48098.082 -904.80395 -904.80395 41000 -13871.793 -13871.793 -14016.401 -14016.401 279.75241 279.75241 48032.881 48032.881 1178.8046 1178.8046 Loop time of 64.4789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.911 hours/ns, 15.509 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.203 | 64.203 | 64.203 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058198 | 0.058198 | 0.058198 | 0.0 | 0.09 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.19881 | 0.19881 | 0.19881 | 0.0 | 0.31 Other | | 0.01845 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311236.0 ave 311236 max 311236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311236 Ave neighs/atom = 77.809000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.478896649828, Press = 1.85054667324201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13871.793 -13871.793 -14016.401 -14016.401 279.75241 279.75241 48032.881 48032.881 1178.8046 1178.8046 42000 -13876.035 -13876.035 -14015.216 -14015.216 269.25585 269.25585 48032.154 48032.154 1188.7027 1188.7027 Loop time of 67.4747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.743 hours/ns, 14.820 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.141 | 67.141 | 67.141 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05707 | 0.05707 | 0.05707 | 0.0 | 0.08 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.2387 | 0.2387 | 0.2387 | 0.0 | 0.35 Other | | 0.03792 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311196.0 ave 311196 max 311196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311196 Ave neighs/atom = 77.799000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.495411137877, Press = -0.0909310569404879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13876.035 -13876.035 -14015.216 -14015.216 269.25585 269.25585 48032.154 48032.154 1188.7027 1188.7027 43000 -13875.036 -13875.036 -14016.36 -14016.36 273.40084 273.40084 48095.156 48095.156 -698.74059 -698.74059 Loop time of 64.0857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.802 hours/ns, 15.604 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.817 | 63.817 | 63.817 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072298 | 0.072298 | 0.072298 | 0.0 | 0.11 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.17887 | 0.17887 | 0.17887 | 0.0 | 0.28 Other | | 0.01782 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311090.0 ave 311090 max 311090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311090 Ave neighs/atom = 77.772500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.518914977877, Press = -0.0491687155731082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13875.036 -13875.036 -14016.36 -14016.36 273.40084 273.40084 48095.156 48095.156 -698.74059 -698.74059 44000 -13875.02 -13875.02 -14016.422 -14016.422 273.55266 273.55266 48146.942 48146.942 -2179.3721 -2179.3721 Loop time of 71.7943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.943 hours/ns, 13.929 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.401 | 71.401 | 71.401 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040143 | 0.040143 | 0.040143 | 0.0 | 0.06 Output | 6.71e-05 | 6.71e-05 | 6.71e-05 | 0.0 | 0.00 Modify | 0.31344 | 0.31344 | 0.31344 | 0.0 | 0.44 Other | | 0.03935 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311256.0 ave 311256 max 311256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311256 Ave neighs/atom = 77.814000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.513054797775, Press = 1.1859264680877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13875.02 -13875.02 -14016.422 -14016.422 273.55266 273.55266 48146.942 48146.942 -2179.3721 -2179.3721 45000 -13873.38 -13873.38 -14014.042 -14014.042 272.12049 272.12049 48049.578 48049.578 795.65831 795.65831 Loop time of 64.049 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.791 hours/ns, 15.613 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.732 | 63.732 | 63.732 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037536 | 0.037536 | 0.037536 | 0.0 | 0.06 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.26132 | 0.26132 | 0.26132 | 0.0 | 0.41 Other | | 0.0182 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311128.0 ave 311128 max 311128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311128 Ave neighs/atom = 77.782000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.511649198193, Press = 2.66084960827235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13873.38 -13873.38 -14014.042 -14014.042 272.12049 272.12049 48049.578 48049.578 795.65831 795.65831 46000 -13876.514 -13876.514 -14017.444 -14017.444 272.63863 272.63863 48028.646 48028.646 1059.2999 1059.2999 Loop time of 62.6299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.397 hours/ns, 15.967 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.249 | 62.249 | 62.249 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097041 | 0.097041 | 0.097041 | 0.0 | 0.15 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.23546 | 0.23546 | 0.23546 | 0.0 | 0.38 Other | | 0.04799 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311182.0 ave 311182 max 311182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311182 Ave neighs/atom = 77.795500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.464617558901, Press = 0.904765010078762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13876.514 -13876.514 -14017.444 -14017.444 272.63863 272.63863 48028.646 48028.646 1059.2999 1059.2999 47000 -13875.612 -13875.612 -14017.387 -14017.387 274.27243 274.27243 48062.382 48062.382 172.1553 172.1553 Loop time of 55.2667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.352 hours/ns, 18.094 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.037 | 55.037 | 55.037 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036969 | 0.036969 | 0.036969 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.17441 | 0.17441 | 0.17441 | 0.0 | 0.32 Other | | 0.01814 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311250.0 ave 311250 max 311250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311250 Ave neighs/atom = 77.812500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.446482712969, Press = 0.0259466462339472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13875.612 -13875.612 -14017.387 -14017.387 274.27243 274.27243 48062.382 48062.382 172.1553 172.1553 48000 -13874.923 -13874.923 -14015.964 -14015.964 272.85444 272.85444 48089.314 48089.314 -522.63581 -522.63581 Loop time of 57.6084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 16.002 hours/ns, 17.359 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.291 | 57.291 | 57.291 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077981 | 0.077981 | 0.077981 | 0.0 | 0.14 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.22086 | 0.22086 | 0.22086 | 0.0 | 0.38 Other | | 0.0184 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311226.0 ave 311226 max 311226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311226 Ave neighs/atom = 77.806500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.420710746413, Press = 0.730814138877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13874.923 -13874.923 -14015.964 -14015.964 272.85444 272.85444 48089.314 48089.314 -522.63581 -522.63581 49000 -13872.815 -13872.815 -14015.845 -14015.845 276.70004 276.70004 48061.287 48061.287 389.6794 389.6794 Loop time of 55.4784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.411 hours/ns, 18.025 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.153 | 55.153 | 55.153 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03741 | 0.03741 | 0.03741 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.26954 | 0.26954 | 0.26954 | 0.0 | 0.49 Other | | 0.01825 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311166.0 ave 311166 max 311166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311166 Ave neighs/atom = 77.791500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.422145728397, Press = 1.26254874900495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13872.815 -13872.815 -14015.845 -14015.845 276.70004 276.70004 48061.287 48061.287 389.6794 389.6794 50000 -13881.021 -13881.021 -14019.454 -14019.454 267.80735 267.80735 48007.788 48007.788 1422.9727 1422.9727 Loop time of 52.4338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.648 ns/day, 14.565 hours/ns, 19.072 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.179 | 52.179 | 52.179 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077013 | 0.077013 | 0.077013 | 0.0 | 0.15 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15972 | 0.15972 | 0.15972 | 0.0 | 0.30 Other | | 0.01801 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311234.0 ave 311234 max 311234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311234 Ave neighs/atom = 77.808500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.407230427527, Press = 0.754638371360106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13881.021 -13881.021 -14019.454 -14019.454 267.80735 267.80735 48007.788 48007.788 1422.9727 1422.9727 51000 -13875.28 -13875.28 -14016.829 -14016.829 273.83758 273.83758 48040.6 48040.6 851.4109 851.4109 Loop time of 52.6845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.635 hours/ns, 18.981 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.409 | 52.409 | 52.409 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056811 | 0.056811 | 0.056811 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20029 | 0.20029 | 0.20029 | 0.0 | 0.38 Other | | 0.01806 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311324.0 ave 311324 max 311324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311324 Ave neighs/atom = 77.831000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.388971269697, Press = -0.230227334024034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13875.28 -13875.28 -14016.829 -14016.829 273.83758 273.83758 48040.6 48040.6 851.4109 851.4109 52000 -13876.585 -13876.585 -14017.223 -14017.223 272.07451 272.07451 48115.83 48115.83 -1391.6519 -1391.6519 Loop time of 54.463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.129 hours/ns, 18.361 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.162 | 54.162 | 54.162 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057519 | 0.057519 | 0.057519 | 0.0 | 0.11 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.22578 | 0.22578 | 0.22578 | 0.0 | 0.41 Other | | 0.01812 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311246.0 ave 311246 max 311246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311246 Ave neighs/atom = 77.811500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.378376504035, Press = -0.208618137099487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13876.585 -13876.585 -14017.223 -14017.223 272.07451 272.07451 48115.83 48115.83 -1391.6519 -1391.6519 53000 -13870.848 -13870.848 -14013.848 -14013.848 276.64417 276.64417 48118.397 48118.397 -1108.0502 -1108.0502 Loop time of 51.5183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.311 hours/ns, 19.411 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.205 | 51.205 | 51.205 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062094 | 0.062094 | 0.062094 | 0.0 | 0.12 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.23287 | 0.23287 | 0.23287 | 0.0 | 0.45 Other | | 0.01792 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311214.0 ave 311214 max 311214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311214 Ave neighs/atom = 77.803500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.412043566354, Press = 1.11276102866219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13870.848 -13870.848 -14013.848 -14013.848 276.64417 276.64417 48118.397 48118.397 -1108.0502 -1108.0502 54000 -13874.326 -13874.326 -14017.311 -14017.311 276.61423 276.61423 48034.529 48034.529 961.28021 961.28021 Loop time of 52.9099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.633 ns/day, 14.697 hours/ns, 18.900 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.654 | 52.654 | 52.654 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037257 | 0.037257 | 0.037257 | 0.0 | 0.07 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.20091 | 0.20091 | 0.20091 | 0.0 | 0.38 Other | | 0.01802 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311074.0 ave 311074 max 311074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311074 Ave neighs/atom = 77.768500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.409340958968, Press = 1.19059815833242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13874.326 -13874.326 -14017.311 -14017.311 276.61423 276.61423 48034.529 48034.529 961.28021 961.28021 55000 -13881.684 -13881.684 -14023.034 -14023.034 273.45188 273.45188 48023.341 48023.341 706.76381 706.76381 Loop time of 55.2045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.335 hours/ns, 18.114 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.961 | 54.961 | 54.961 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043387 | 0.043387 | 0.043387 | 0.0 | 0.08 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.18181 | 0.18181 | 0.18181 | 0.0 | 0.33 Other | | 0.01812 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311114.0 ave 311114 max 311114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311114 Ave neighs/atom = 77.778500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.385226802154, Press = 0.064393612630849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13881.684 -13881.684 -14023.034 -14023.034 273.45188 273.45188 48023.341 48023.341 706.76381 706.76381 56000 -13877.009 -13877.009 -14017.703 -14017.703 272.18176 272.18176 48084 48084 -536.70008 -536.70008 Loop time of 53.9487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.986 hours/ns, 18.536 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.707 | 53.707 | 53.707 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036889 | 0.036889 | 0.036889 | 0.0 | 0.07 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.1817 | 0.1817 | 0.1817 | 0.0 | 0.34 Other | | 0.02268 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311360.0 ave 311360 max 311360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311360 Ave neighs/atom = 77.840000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.364289057299, Press = 0.28635851647546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13877.009 -13877.009 -14017.703 -14017.703 272.18176 272.18176 48084 48084 -536.70008 -536.70008 57000 -13876.447 -13876.447 -14017.485 -14017.485 272.84858 272.84858 48084.623 48084.623 -497.95839 -497.95839 Loop time of 55.4865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.413 hours/ns, 18.022 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.222 | 55.222 | 55.222 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041018 | 0.041018 | 0.041018 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18565 | 0.18565 | 0.18565 | 0.0 | 0.33 Other | | 0.03821 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311256.0 ave 311256 max 311256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311256 Ave neighs/atom = 77.814000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.387456709207, Press = 0.514854960754054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13876.447 -13876.447 -14017.485 -14017.485 272.84858 272.84858 48084.623 48084.623 -497.95839 -497.95839 58000 -13873.758 -13873.758 -14014.895 -14014.895 273.04083 273.04083 48073.616 48073.616 78.479194 78.479194 Loop time of 52.998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.722 hours/ns, 18.869 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.743 | 52.743 | 52.743 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037166 | 0.037166 | 0.037166 | 0.0 | 0.07 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.19982 | 0.19982 | 0.19982 | 0.0 | 0.38 Other | | 0.01785 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311128.0 ave 311128 max 311128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311128 Ave neighs/atom = 77.782000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.393361007898, Press = 0.781459286191225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13873.758 -13873.758 -14014.895 -14014.895 273.04083 273.04083 48073.616 48073.616 78.479194 78.479194 59000 -13878.513 -13878.513 -14017.448 -14017.448 268.77902 268.77902 48031.465 48031.465 971.41541 971.41541 Loop time of 54.1242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.035 hours/ns, 18.476 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.802 | 53.802 | 53.802 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056865 | 0.056865 | 0.056865 | 0.0 | 0.11 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.21787 | 0.21787 | 0.21787 | 0.0 | 0.40 Other | | 0.04785 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311160.0 ave 311160 max 311160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311160 Ave neighs/atom = 77.790000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.415168213968, Press = 0.908058951091074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13878.513 -13878.513 -14017.448 -14017.448 268.77902 268.77902 48031.465 48031.465 971.41541 971.41541 60000 -13875.635 -13875.635 -14016.73 -14016.73 272.95928 272.95928 47992.862 47992.862 2240.3638 2240.3638 Loop time of 52.5977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.610 hours/ns, 19.012 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.362 | 52.362 | 52.362 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037593 | 0.037593 | 0.037593 | 0.0 | 0.07 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.17994 | 0.17994 | 0.17994 | 0.0 | 0.34 Other | | 0.01792 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311208.0 ave 311208 max 311208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311208 Ave neighs/atom = 77.802000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408237242211, Press = -0.111487678869985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13875.635 -13875.635 -14016.73 -14016.73 272.95928 272.95928 47992.862 47992.862 2240.3638 2240.3638 61000 -13879.84 -13879.84 -14018.211 -14018.211 267.68649 267.68649 48062.372 48062.372 -55.551777 -55.551777 Loop time of 52.0732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.659 ns/day, 14.465 hours/ns, 19.204 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.823 | 51.823 | 51.823 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037178 | 0.037178 | 0.037178 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.18042 | 0.18042 | 0.18042 | 0.0 | 0.35 Other | | 0.03282 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311286.0 ave 311286 max 311286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311286 Ave neighs/atom = 77.821500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.379377759317, Press = -0.233805481799704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13879.84 -13879.84 -14018.211 -14018.211 267.68649 267.68649 48062.372 48062.372 -55.551777 -55.551777 62000 -13874.166 -13874.166 -14018.285 -14018.285 278.80886 278.80886 48096.026 48096.026 -871.76097 -871.76097 Loop time of 52.4034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.557 hours/ns, 19.083 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.148 | 52.148 | 52.148 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037553 | 0.037553 | 0.037553 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.1998 | 0.1998 | 0.1998 | 0.0 | 0.38 Other | | 0.018 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311250.0 ave 311250 max 311250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311250 Ave neighs/atom = 77.812500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.353641232842, Press = 0.317453916034228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13874.166 -13874.166 -14018.285 -14018.285 278.80886 278.80886 48096.026 48096.026 -871.76097 -871.76097 63000 -13872.587 -13872.587 -14016.284 -14016.284 277.99133 277.99133 48080.925 48080.925 -353.72677 -353.72677 Loop time of 55.2352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.343 hours/ns, 18.104 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.94 | 54.94 | 54.94 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077235 | 0.077235 | 0.077235 | 0.0 | 0.14 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.20015 | 0.20015 | 0.20015 | 0.0 | 0.36 Other | | 0.0178 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311220.0 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.352520719638, Press = 0.536169061056789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13872.587 -13872.587 -14016.284 -14016.284 277.99133 277.99133 48080.925 48080.925 -353.72677 -353.72677 64000 -13877.146 -13877.146 -14020.686 -14020.686 277.68689 277.68689 48062.047 48062.047 -232.23836 -232.23836 Loop time of 53.768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.936 hours/ns, 18.598 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.552 | 53.552 | 53.552 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037015 | 0.037015 | 0.037015 | 0.0 | 0.07 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.16082 | 0.16082 | 0.16082 | 0.0 | 0.30 Other | | 0.0178 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311174.0 ave 311174 max 311174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311174 Ave neighs/atom = 77.793500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.352594869321, Press = 0.296245963949095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13877.146 -13877.146 -14020.686 -14020.686 277.68689 277.68689 48062.047 48062.047 -232.23836 -232.23836 65000 -13876.172 -13876.172 -14017.27 -14017.27 272.96365 272.96365 48071.44 48071.44 -139.97296 -139.97296 Loop time of 51.8037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.390 hours/ns, 19.304 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.568 | 51.568 | 51.568 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057109 | 0.057109 | 0.057109 | 0.0 | 0.11 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.31 Other | | 0.01787 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311178.0 ave 311178 max 311178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311178 Ave neighs/atom = 77.794500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.374178226392, Press = 0.193979434552718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13876.172 -13876.172 -14017.27 -14017.27 272.96365 272.96365 48071.44 48071.44 -139.97296 -139.97296 66000 -13876.247 -13876.247 -14019.781 -14019.781 277.67636 277.67636 48065.565 48065.565 -110.36844 -110.36844 Loop time of 52.5667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.602 hours/ns, 19.023 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.266 | 52.266 | 52.266 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077231 | 0.077231 | 0.077231 | 0.0 | 0.15 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.20566 | 0.20566 | 0.20566 | 0.0 | 0.39 Other | | 0.01789 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311244.0 ave 311244 max 311244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311244 Ave neighs/atom = 77.811000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.381337385832, Press = 0.318549108666327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13876.247 -13876.247 -14019.781 -14019.781 277.67636 277.67636 48065.565 48065.565 -110.36844 -110.36844 67000 -13871.985 -13871.985 -14018.69 -14018.69 283.81023 283.81023 48078.118 48078.118 -397.91172 -397.91172 Loop time of 51.3276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.258 hours/ns, 19.483 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.042 | 51.042 | 51.042 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037328 | 0.037328 | 0.037328 | 0.0 | 0.07 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.23033 | 0.23033 | 0.23033 | 0.0 | 0.45 Other | | 0.01795 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311268.0 ave 311268 max 311268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311268 Ave neighs/atom = 77.817000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.409441832326, Press = 0.0615724834262238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13871.985 -13871.985 -14018.69 -14018.69 283.81023 283.81023 48078.118 48078.118 -397.91172 -397.91172 68000 -13876.779 -13876.779 -14017.001 -14017.001 271.27045 271.27045 48077.359 48077.359 -240.98979 -240.98979 Loop time of 53.5342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.871 hours/ns, 18.680 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.261 | 53.261 | 53.261 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054198 | 0.054198 | 0.054198 | 0.0 | 0.10 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.20085 | 0.20085 | 0.20085 | 0.0 | 0.38 Other | | 0.01792 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311180.0 ave 311180 max 311180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311180 Ave neighs/atom = 77.795000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.411558352496, Press = 0.265829135642557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13876.779 -13876.779 -14017.001 -14017.001 271.27045 271.27045 48077.359 48077.359 -240.98979 -240.98979 69000 -13882.165 -13882.165 -14018.896 -14018.896 264.51511 264.51511 48070.439 48070.439 -390.55488 -390.55488 Loop time of 53.4709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.853 hours/ns, 18.702 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.231 | 53.231 | 53.231 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036794 | 0.036794 | 0.036794 | 0.0 | 0.07 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.18542 | 0.18542 | 0.18542 | 0.0 | 0.35 Other | | 0.01788 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311122.0 ave 311122 max 311122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311122 Ave neighs/atom = 77.780500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.396757046945, Press = 0.628036118929798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13882.165 -13882.165 -14018.896 -14018.896 264.51511 264.51511 48070.439 48070.439 -390.55488 -390.55488 70000 -13875.74 -13875.74 -14018.641 -14018.641 276.4521 276.4521 48021.539 48021.539 1262.2 1262.2 Loop time of 54.4187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.116 hours/ns, 18.376 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.122 | 54.122 | 54.122 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036876 | 0.036876 | 0.036876 | 0.0 | 0.07 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.22122 | 0.22122 | 0.22122 | 0.0 | 0.41 Other | | 0.03808 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311168.0 ave 311168 max 311168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311168 Ave neighs/atom = 77.792000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.367721090739, Press = 0.720432336191272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13875.74 -13875.74 -14018.641 -14018.641 276.4521 276.4521 48021.539 48021.539 1262.2 1262.2 71000 -13878.118 -13878.118 -14020.821 -14020.821 276.06964 276.06964 48011.38 48011.38 1326.1799 1326.1799 Loop time of 52.0357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.454 hours/ns, 19.218 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.777 | 51.777 | 51.777 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058906 | 0.058906 | 0.058906 | 0.0 | 0.11 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.18224 | 0.18224 | 0.18224 | 0.0 | 0.35 Other | | 0.01775 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311280.0 ave 311280 max 311280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311280 Ave neighs/atom = 77.820000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366875549035, Press = -0.2852670739262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13878.118 -13878.118 -14020.821 -14020.821 276.06964 276.06964 48011.38 48011.38 1326.1799 1326.1799 72000 -13874.775 -13874.775 -14017.183 -14017.183 275.49901 275.49901 48080.362 48080.362 -427.91189 -427.91189 Loop time of 55.8059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.502 hours/ns, 17.919 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.567 | 55.567 | 55.567 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037953 | 0.037953 | 0.037953 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.18294 | 0.18294 | 0.18294 | 0.0 | 0.33 Other | | 0.01841 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311394.0 ave 311394 max 311394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311394 Ave neighs/atom = 77.848500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.34616787107, Press = -0.387590652303436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13874.775 -13874.775 -14017.183 -14017.183 275.49901 275.49901 48080.362 48080.362 -427.91189 -427.91189 73000 -13875.043 -13875.043 -14016.649 -14016.649 273.9462 273.9462 48087.047 48087.047 -517.51893 -517.51893 Loop time of 50.88 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.133 hours/ns, 19.654 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.644 | 50.644 | 50.644 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037239 | 0.037239 | 0.037239 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.18044 | 0.18044 | 0.18044 | 0.0 | 0.35 Other | | 0.01784 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311142.0 ave 311142 max 311142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311142 Ave neighs/atom = 77.785500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.328836370559, Press = 0.392093637035856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13875.043 -13875.043 -14016.649 -14016.649 273.9462 273.9462 48087.047 48087.047 -517.51893 -517.51893 74000 -13875.709 -13875.709 -14019.141 -14019.141 277.47812 277.47812 48043.308 48043.308 503.90219 503.90219 Loop time of 48.5069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.474 hours/ns, 20.616 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.272 | 48.272 | 48.272 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037178 | 0.037178 | 0.037178 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18004 | 0.18004 | 0.18004 | 0.0 | 0.37 Other | | 0.01777 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311120.0 ave 311120 max 311120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311120 Ave neighs/atom = 77.780000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.330354672025, Press = 0.393239920713233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13875.709 -13875.709 -14019.141 -14019.141 277.47812 277.47812 48043.308 48043.308 503.90219 503.90219 75000 -13873.13 -13873.13 -14016.012 -14016.012 276.41529 276.41529 48043.463 48043.463 870.21241 870.21241 Loop time of 47.4921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.819 ns/day, 13.192 hours/ns, 21.056 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.227 | 47.227 | 47.227 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057269 | 0.057269 | 0.057269 | 0.0 | 0.12 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18974 | 0.18974 | 0.18974 | 0.0 | 0.40 Other | | 0.0178 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311220.0 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 48068.4294589353 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0