# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.316263794898987*${_u_distance} variable latticeconst_converted equal 3.316263794898987*1 lattice bcc ${latticeconst_converted} lattice bcc 3.31626379489899 Lattice spacing in x,y,z = 3.31626 3.31626 3.31626 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.1626 33.1626 33.1626) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000226974 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim SNAP_ThompsonSwilerTrott_2015_Ta__MO_359768485367_000 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36470.9611404458 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36470.9611404458/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36470.9611404458/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36470.9611404458/(1*1*${_u_distance}) variable V0_metal equal 36470.9611404458/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36470.9611404458*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36470.9611404458 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -23632.562 -23632.562 -23703.141 -23703.141 273.15 273.15 36470.961 36470.961 2067.0343 2067.0343 1000 -23559.441 -23559.441 -23635.229 -23635.229 293.30843 293.30843 36497.166 36497.166 2546.6726 2546.6726 Loop time of 209.256 on 1 procs for 1000 steps with 2000 atoms Performance: 0.413 ns/day, 58.127 hours/ns, 4.779 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.16 | 209.16 | 209.16 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02156 | 0.02156 | 0.02156 | 0.0 | 0.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.068204 | 0.068204 | 0.068204 | 0.0 | 0.03 Other | | 0.0094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23559.441 -23559.441 -23635.229 -23635.229 293.30843 293.30843 36497.166 36497.166 2546.6726 2546.6726 2000 -23562.936 -23562.936 -23629.774 -23629.774 258.66779 258.66779 36601.485 36601.485 -2980.3797 -2980.3797 Loop time of 213.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.405 ns/day, 59.251 hours/ns, 4.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.2 | 213.2 | 213.2 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.068403 | 0.068403 | 0.068403 | 0.0 | 0.03 Other | | 0.009348 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127696 ave 127696 max 127696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127696 Ave neighs/atom = 63.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -23562.936 -23562.936 -23629.774 -23629.774 258.66779 258.66779 36601.485 36601.485 -2980.3797 -2980.3797 3000 -23559.718 -23559.718 -23633.732 -23633.732 286.43933 286.43933 36489.868 36489.868 3158.2758 3158.2758 Loop time of 207.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.746 hours/ns, 4.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.79 | 207.79 | 207.79 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021527 | 0.021527 | 0.021527 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.067671 | 0.067671 | 0.067671 | 0.0 | 0.03 Other | | 0.009197 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127668 ave 127668 max 127668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127668 Ave neighs/atom = 63.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -23559.718 -23559.718 -23633.732 -23633.732 286.43933 286.43933 36489.868 36489.868 3158.2758 3158.2758 4000 -23560.807 -23560.807 -23628.933 -23628.933 263.65531 263.65531 36581.458 36581.458 -1899.6714 -1899.6714 Loop time of 207.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.417 ns/day, 57.542 hours/ns, 4.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.05 | 207.05 | 207.05 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021506 | 0.021506 | 0.021506 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.067807 | 0.067807 | 0.067807 | 0.0 | 0.03 Other | | 0.009224 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127666 ave 127666 max 127666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127666 Ave neighs/atom = 63.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -23560.807 -23560.807 -23628.933 -23628.933 263.65531 263.65531 36581.458 36581.458 -1899.6714 -1899.6714 5000 -23561.535 -23561.535 -23633.934 -23633.934 280.18874 280.18874 36584.55 36584.55 -2111.7008 -2111.7008 Loop time of 207.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.415 ns/day, 57.765 hours/ns, 4.809 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.86 | 207.86 | 207.86 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068022 | 0.068022 | 0.068022 | 0.0 | 0.03 Other | | 0.009279 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127612 ave 127612 max 127612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127612 Ave neighs/atom = 63.806 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 269.596939767374, Press = 464.743949451622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -23561.535 -23561.535 -23633.934 -23633.934 280.18874 280.18874 36584.55 36584.55 -2111.7008 -2111.7008 6000 -23560.472 -23560.472 -23632.2 -23632.2 277.59549 277.59549 36524.334 36524.334 1121.1263 1121.1263 Loop time of 206.047 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.235 hours/ns, 4.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.95 | 205.95 | 205.95 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021456 | 0.021456 | 0.021456 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.07082 | 0.07082 | 0.07082 | 0.0 | 0.03 Other | | 0.009171 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127600 ave 127600 max 127600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127600 Ave neighs/atom = 63.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.563596587725, Press = -13.7358143092428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -23560.472 -23560.472 -23632.2 -23632.2 277.59549 277.59549 36524.334 36524.334 1121.1263 1121.1263 7000 -23561.998 -23561.998 -23631.885 -23631.885 270.46998 270.46998 36513.719 36513.719 1627.3225 1627.3225 Loop time of 210.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.430 hours/ns, 4.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.24 | 210.24 | 210.24 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.071545 | 0.071545 | 0.071545 | 0.0 | 0.03 Other | | 0.00922 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127678 ave 127678 max 127678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127678 Ave neighs/atom = 63.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.865897735385, Press = 14.8696440024799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -23561.998 -23561.998 -23631.885 -23631.885 270.46998 270.46998 36513.719 36513.719 1627.3225 1627.3225 8000 -23560.758 -23560.758 -23631.009 -23631.009 271.87665 271.87665 36557.103 36557.103 -499.32768 -499.32768 Loop time of 209.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.413 ns/day, 58.061 hours/ns, 4.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.92 | 208.92 | 208.92 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.07145 | 0.07145 | 0.07145 | 0.0 | 0.03 Other | | 0.00934 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127686 ave 127686 max 127686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127686 Ave neighs/atom = 63.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.922181884132, Press = 15.8347400838024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -23560.758 -23560.758 -23631.009 -23631.009 271.87665 271.87665 36557.103 36557.103 -499.32768 -499.32768 9000 -23560.145 -23560.145 -23630.318 -23630.318 271.57579 271.57579 36494.796 36494.796 2767.4759 2767.4759 Loop time of 207.214 on 1 procs for 1000 steps with 2000 atoms Performance: 0.417 ns/day, 57.559 hours/ns, 4.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.11 | 207.11 | 207.11 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.071171 | 0.071171 | 0.071171 | 0.0 | 0.03 Other | | 0.009249 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127714 ave 127714 max 127714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127714 Ave neighs/atom = 63.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.032823006868, Press = 3.84866258619746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -23560.145 -23560.145 -23630.318 -23630.318 271.57579 271.57579 36494.796 36494.796 2767.4759 2767.4759 10000 -23560.315 -23560.315 -23631.699 -23631.699 276.26269 276.26269 36551.745 36551.745 -268.34752 -268.34752 Loop time of 207.544 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.651 hours/ns, 4.818 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.44 | 207.44 | 207.44 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021405 | 0.021405 | 0.021405 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.070863 | 0.070863 | 0.070863 | 0.0 | 0.03 Other | | 0.009158 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4104 ave 4104 max 4104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127672 ave 127672 max 127672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127672 Ave neighs/atom = 63.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.553168942694, Press = 1.26730880127054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -23560.315 -23560.315 -23631.699 -23631.699 276.26269 276.26269 36551.745 36551.745 -268.34752 -268.34752 11000 -23561.8 -23561.8 -23632.832 -23632.832 274.90145 274.90145 36549.109 36549.109 -451.53231 -451.53231 Loop time of 208.757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.414 ns/day, 57.988 hours/ns, 4.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.65 | 208.65 | 208.65 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021465 | 0.021465 | 0.021465 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.071302 | 0.071302 | 0.071302 | 0.0 | 0.03 Other | | 0.009268 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127650 ave 127650 max 127650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127650 Ave neighs/atom = 63.825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.349877265376, Press = 2.2380700450481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -23561.8 -23561.8 -23632.832 -23632.832 274.90145 274.90145 36549.109 36549.109 -451.53231 -451.53231 12000 -23559.894 -23559.894 -23631.917 -23631.917 278.73672 278.73672 36566.758 36566.758 -1025.4696 -1025.4696 Loop time of 206.829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.452 hours/ns, 4.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.73 | 206.73 | 206.73 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02155 | 0.02155 | 0.02155 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.071168 | 0.071168 | 0.071168 | 0.0 | 0.03 Other | | 0.009249 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127714 ave 127714 max 127714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127714 Ave neighs/atom = 63.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.489347475497, Press = -1.46202754046955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -23559.894 -23559.894 -23631.917 -23631.917 278.73672 278.73672 36566.758 36566.758 -1025.4696 -1025.4696 13000 -23559.048 -23559.048 -23627.95 -23627.95 266.65594 266.65594 36592.181 36592.181 -2654.4886 -2654.4886 Loop time of 210.567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.410 ns/day, 58.491 hours/ns, 4.749 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.47 | 210.47 | 210.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.07138 | 0.07138 | 0.07138 | 0.0 | 0.03 Other | | 0.009234 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127662 ave 127662 max 127662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127662 Ave neighs/atom = 63.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.352208612049, Press = 3.57742295461761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -23559.048 -23559.048 -23627.95 -23627.95 266.65594 266.65594 36592.181 36592.181 -2654.4886 -2654.4886 14000 -23558.973 -23558.973 -23628.546 -23628.546 269.25412 269.25412 36514.655 36514.655 1529.5266 1529.5266 Loop time of 210.322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.423 hours/ns, 4.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.22 | 210.22 | 210.22 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021643 | 0.021643 | 0.021643 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.071356 | 0.071356 | 0.071356 | 0.0 | 0.03 Other | | 0.00913 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127630 ave 127630 max 127630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127630 Ave neighs/atom = 63.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408703662744, Press = 2.2011768557379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -23558.973 -23558.973 -23628.546 -23628.546 269.25412 269.25412 36514.655 36514.655 1529.5266 1529.5266 15000 -23561.26 -23561.26 -23632.097 -23632.097 274.14588 274.14588 36556.95 36556.95 -903.89337 -903.89337 Loop time of 211.633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.408 ns/day, 58.787 hours/ns, 4.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.53 | 211.53 | 211.53 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.071814 | 0.071814 | 0.071814 | 0.0 | 0.03 Other | | 0.009315 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127686 ave 127686 max 127686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127686 Ave neighs/atom = 63.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.448107869929, Press = 0.437466022114393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -23561.26 -23561.26 -23632.097 -23632.097 274.14588 274.14588 36556.95 36556.95 -903.89337 -903.89337 16000 -23561.868 -23561.868 -23634.646 -23634.646 281.65659 281.65659 36549.725 36549.725 -150.52451 -150.52451 Loop time of 210.178 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.383 hours/ns, 4.758 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.08 | 210.08 | 210.08 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.071563 | 0.071563 | 0.071563 | 0.0 | 0.03 Other | | 0.009251 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127630 ave 127630 max 127630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127630 Ave neighs/atom = 63.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.441255583738, Press = 4.02649989149196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -23561.868 -23561.868 -23634.646 -23634.646 281.65659 281.65659 36549.725 36549.725 -150.52451 -150.52451 17000 -23560.525 -23560.525 -23632.89 -23632.89 280.0584 280.0584 36521.421 36521.421 1425.8087 1425.8087 Loop time of 207.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.754 hours/ns, 4.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.81 | 207.81 | 207.81 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.071252 | 0.071252 | 0.071252 | 0.0 | 0.03 Other | | 0.009198 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127676 ave 127676 max 127676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127676 Ave neighs/atom = 63.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.416834733909, Press = -1.36655538176817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -23560.525 -23560.525 -23632.89 -23632.89 280.0584 280.0584 36521.421 36521.421 1425.8087 1425.8087 18000 -23560.33 -23560.33 -23630.785 -23630.785 272.66666 272.66666 36562.311 36562.311 -1214.2136 -1214.2136 Loop time of 208.321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.415 ns/day, 57.867 hours/ns, 4.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.22 | 208.22 | 208.22 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.071369 | 0.071369 | 0.071369 | 0.0 | 0.03 Other | | 0.00926 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103 ave 4103 max 4103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127692 ave 127692 max 127692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127692 Ave neighs/atom = 63.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.578933535076, Press = -0.852814369126555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -23560.33 -23560.33 -23630.785 -23630.785 272.66666 272.66666 36562.311 36562.311 -1214.2136 -1214.2136 19000 -23561.373 -23561.373 -23631.803 -23631.803 272.57235 272.57235 36545.55 36545.55 -99.73644 -99.73644 Loop time of 205.509 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.086 hours/ns, 4.866 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.41 | 205.41 | 205.41 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021276 | 0.021276 | 0.021276 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069969 | 0.069969 | 0.069969 | 0.0 | 0.03 Other | | 0.009022 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127654 ave 127654 max 127654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127654 Ave neighs/atom = 63.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.758132464165, Press = 5.22046563216549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -23561.373 -23561.373 -23631.803 -23631.803 272.57235 272.57235 36545.55 36545.55 -99.73644 -99.73644 20000 -23559.487 -23559.487 -23629.585 -23629.585 271.28892 271.28892 36521.546 36521.546 1216.3441 1216.3441 Loop time of 204.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.423 ns/day, 56.786 hours/ns, 4.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.33 | 204.33 | 204.33 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069453 | 0.069453 | 0.069453 | 0.0 | 0.03 Other | | 0.008939 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127708 ave 127708 max 127708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127708 Ave neighs/atom = 63.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.671000159609, Press = 1.42891474236326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -23559.487 -23559.487 -23629.585 -23629.585 271.28892 271.28892 36521.546 36521.546 1216.3441 1216.3441 21000 -23561.037 -23561.037 -23631.527 -23631.527 272.80215 272.80215 36522.934 36522.934 1217.0358 1217.0358 Loop time of 205.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.185 hours/ns, 4.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.77 | 205.77 | 205.77 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021102 | 0.021102 | 0.021102 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.06982 | 0.06982 | 0.06982 | 0.0 | 0.03 Other | | 0.008978 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127662 ave 127662 max 127662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127662 Ave neighs/atom = 63.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.765556803891, Press = 0.851090756341399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -23561.037 -23561.037 -23631.527 -23631.527 272.80215 272.80215 36522.934 36522.934 1217.0358 1217.0358 22000 -23560.043 -23560.043 -23627.779 -23627.779 262.14846 262.14846 36556.756 36556.756 -392.90747 -392.90747 Loop time of 204.435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.423 ns/day, 56.788 hours/ns, 4.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.34 | 204.34 | 204.34 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021005 | 0.021005 | 0.021005 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069489 | 0.069489 | 0.069489 | 0.0 | 0.03 Other | | 0.008867 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127656 ave 127656 max 127656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127656 Ave neighs/atom = 63.828 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.713661679962, Press = 0.902398317400296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -23560.043 -23560.043 -23627.779 -23627.779 262.14846 262.14846 36556.756 36556.756 -392.90747 -392.90747 23000 -23561.207 -23561.207 -23631.378 -23631.378 271.56892 271.56892 36560.856 36560.856 -757.59683 -757.59683 Loop time of 206.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.233 hours/ns, 4.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.94 | 205.94 | 205.94 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02104 | 0.02104 | 0.02104 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069453 | 0.069453 | 0.069453 | 0.0 | 0.03 Other | | 0.00893 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127560 ave 127560 max 127560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127560 Ave neighs/atom = 63.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.834111990668, Press = -0.602147998269483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -23561.207 -23561.207 -23631.378 -23631.378 271.56892 271.56892 36560.856 36560.856 -757.59683 -757.59683 24000 -23558.555 -23558.555 -23631.086 -23631.086 280.69957 280.69957 36586.481 36586.481 -2230.8111 -2230.8111 Loop time of 205.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 56.967 hours/ns, 4.876 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.98 | 204.98 | 204.98 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021046 | 0.021046 | 0.021046 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069936 | 0.069936 | 0.069936 | 0.0 | 0.03 Other | | 0.008997 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127618 ave 127618 max 127618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127618 Ave neighs/atom = 63.809 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.792835622761, Press = 2.9425168343819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -23558.555 -23558.555 -23631.086 -23631.086 280.69957 280.69957 36586.481 36586.481 -2230.8111 -2230.8111 25000 -23561.929 -23561.929 -23629.937 -23629.937 263.20132 263.20132 36501.987 36501.987 2343.7992 2343.7992 Loop time of 206.787 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.441 hours/ns, 4.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.69 | 206.69 | 206.69 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021104 | 0.021104 | 0.021104 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069842 | 0.069842 | 0.069842 | 0.0 | 0.03 Other | | 0.00896 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127626 ave 127626 max 127626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127626 Ave neighs/atom = 63.813 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.838900109875, Press = 2.04825862437774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -23561.929 -23561.929 -23629.937 -23629.937 263.20132 263.20132 36501.987 36501.987 2343.7992 2343.7992 26000 -23560.918 -23560.918 -23630.052 -23630.052 267.55551 267.55551 36560.87 36560.87 -1049.2292 -1049.2292 Loop time of 207.675 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.688 hours/ns, 4.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.57 | 207.57 | 207.57 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021173 | 0.021173 | 0.021173 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.070216 | 0.070216 | 0.070216 | 0.0 | 0.03 Other | | 0.009022 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127670 ave 127670 max 127670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127670 Ave neighs/atom = 63.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.863732107339, Press = -0.583128303034215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -23560.918 -23560.918 -23630.052 -23630.052 267.55551 267.55551 36560.87 36560.87 -1049.2292 -1049.2292 27000 -23561.573 -23561.573 -23631.435 -23631.435 270.37229 270.37229 36571.302 36571.302 -1438.4966 -1438.4966 Loop time of 206.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.445 hours/ns, 4.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.7 | 206.7 | 206.7 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021139 | 0.021139 | 0.021139 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.069817 | 0.069817 | 0.069817 | 0.0 | 0.03 Other | | 0.008939 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127624 ave 127624 max 127624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127624 Ave neighs/atom = 63.812 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.786229755649, Press = 2.3739233920739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -23561.573 -23561.573 -23631.435 -23631.435 270.37229 270.37229 36571.302 36571.302 -1438.4966 -1438.4966 28000 -23559.892 -23559.892 -23630.305 -23630.305 272.50701 272.50701 36511.394 36511.394 1919.633 1919.633 Loop time of 205.172 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 56.992 hours/ns, 4.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.07 | 205.07 | 205.07 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021026 | 0.021026 | 0.021026 | 0.0 | 0.01 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.069604 | 0.069604 | 0.069604 | 0.0 | 0.03 Other | | 0.008948 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127640 ave 127640 max 127640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127640 Ave neighs/atom = 63.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.813825140529, Press = 0.83510508058741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -23559.892 -23559.892 -23630.305 -23630.305 272.50701 272.50701 36511.394 36511.394 1919.633 1919.633 29000 -23560.552 -23560.552 -23633.029 -23633.029 280.49522 280.49522 36548.134 36548.134 -252.58446 -252.58446 Loop time of 210.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.457 hours/ns, 4.752 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.35 | 210.35 | 210.35 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.070243 | 0.070243 | 0.070243 | 0.0 | 0.03 Other | | 0.009048 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127624 ave 127624 max 127624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127624 Ave neighs/atom = 63.812 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.760988818268, Press = -0.325993685650248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -23560.552 -23560.552 -23633.029 -23633.029 280.49522 280.49522 36548.134 36548.134 -252.58446 -252.58446 30000 -23559.986 -23559.986 -23629.902 -23629.902 270.58133 270.58133 36559.959 36559.959 -876.61004 -876.61004 Loop time of 200.273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.632 hours/ns, 4.993 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.17 | 200.17 | 200.17 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069099 | 0.069099 | 0.069099 | 0.0 | 0.03 Other | | 0.008806 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127722 ave 127722 max 127722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127722 Ave neighs/atom = 63.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.746431559844, Press = 0.429551790402307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -23559.986 -23559.986 -23629.902 -23629.902 270.58133 270.58133 36559.959 36559.959 -876.61004 -876.61004 31000 -23562.532 -23562.532 -23633.841 -23633.841 275.97344 275.97344 36540.886 36540.886 -7.9438256 -7.9438256 Loop time of 204.632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.842 hours/ns, 4.887 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.53 | 204.53 | 204.53 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020934 | 0.020934 | 0.020934 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.069624 | 0.069624 | 0.069624 | 0.0 | 0.03 Other | | 0.008897 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127600 ave 127600 max 127600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127600 Ave neighs/atom = 63.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.656328324354, Press = 0.962938139585529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -23562.532 -23562.532 -23633.841 -23633.841 275.97344 275.97344 36540.886 36540.886 -7.9438256 -7.9438256 32000 -23559.233 -23559.233 -23631.47 -23631.47 279.56458 279.56458 36551.255 36551.255 -313.01117 -313.01117 Loop time of 204.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.813 hours/ns, 4.889 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.43 | 204.43 | 204.43 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020837 | 0.020837 | 0.020837 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069474 | 0.069474 | 0.069474 | 0.0 | 0.03 Other | | 0.008891 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127654 ave 127654 max 127654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127654 Ave neighs/atom = 63.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.589040448243, Press = 0.809142368815762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -23559.233 -23559.233 -23631.47 -23631.47 279.56458 279.56458 36551.255 36551.255 -313.01117 -313.01117 33000 -23562.633 -23562.633 -23633.23 -23633.23 273.21715 273.21715 36525.438 36525.438 848.60432 848.60432 Loop time of 205.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.086 hours/ns, 4.866 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.41 | 205.41 | 205.41 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020928 | 0.020928 | 0.020928 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069853 | 0.069853 | 0.069853 | 0.0 | 0.03 Other | | 0.008912 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127632 ave 127632 max 127632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127632 Ave neighs/atom = 63.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.562470794528, Press = 0.0441969175485821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -23562.633 -23562.633 -23633.23 -23633.23 273.21715 273.21715 36525.438 36525.438 848.60432 848.60432 34000 -23559.451 -23559.451 -23630.037 -23630.037 273.17603 273.17603 36584.289 36584.289 -2206.5166 -2206.5166 Loop time of 202.911 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.364 hours/ns, 4.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.81 | 202.81 | 202.81 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.01 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.069155 | 0.069155 | 0.069155 | 0.0 | 0.03 Other | | 0.008904 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127670 ave 127670 max 127670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127670 Ave neighs/atom = 63.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.568459887097, Press = 0.0793552442054999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -23559.451 -23559.451 -23630.037 -23630.037 273.17603 273.17603 36584.289 36584.289 -2206.5166 -2206.5166 35000 -23562.707 -23562.707 -23634.391 -23634.391 277.42536 277.42536 36530.848 36530.848 522.42501 522.42501 Loop time of 200.274 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.632 hours/ns, 4.993 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.17 | 200.17 | 200.17 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020893 | 0.020893 | 0.020893 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.069262 | 0.069262 | 0.069262 | 0.0 | 0.03 Other | | 0.008851 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127614 ave 127614 max 127614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127614 Ave neighs/atom = 63.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.579139879438, Press = 2.23491205456518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -23562.707 -23562.707 -23634.391 -23634.391 277.42536 277.42536 36530.848 36530.848 522.42501 522.42501 36000 -23558.596 -23558.596 -23630.104 -23630.104 276.74451 276.74451 36483.94 36483.94 3370.2068 3370.2068 Loop time of 202.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.363 hours/ns, 4.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.81 | 202.81 | 202.81 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020857 | 0.020857 | 0.020857 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069152 | 0.069152 | 0.069152 | 0.0 | 0.03 Other | | 0.008924 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127694 ave 127694 max 127694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127694 Ave neighs/atom = 63.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.593940604489, Press = 0.360573606120292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -23558.596 -23558.596 -23630.104 -23630.104 276.74451 276.74451 36483.94 36483.94 3370.2068 3370.2068 37000 -23561.343 -23561.343 -23633.454 -23633.454 279.07607 279.07607 36550.889 36550.889 -393.7541 -393.7541 Loop time of 199.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.432 ns/day, 55.526 hours/ns, 5.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.8 | 199.8 | 199.8 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020692 | 0.020692 | 0.020692 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.069292 | 0.069292 | 0.069292 | 0.0 | 0.03 Other | | 0.008874 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127640 ave 127640 max 127640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127640 Ave neighs/atom = 63.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.601461355195, Press = -0.103951527528056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -23561.343 -23561.343 -23633.454 -23633.454 279.07607 279.07607 36550.889 36550.889 -393.7541 -393.7541 38000 -23560.43 -23560.43 -23630.61 -23630.61 271.60305 271.60305 36534.985 36534.985 497.34861 497.34861 Loop time of 202.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.210 hours/ns, 4.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.26 | 202.26 | 202.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02099 | 0.02099 | 0.02099 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069227 | 0.069227 | 0.069227 | 0.0 | 0.03 Other | | 0.008846 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127682 ave 127682 max 127682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127682 Ave neighs/atom = 63.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.555049813981, Press = 0.729352864551046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -23560.43 -23560.43 -23630.61 -23630.61 271.60305 271.60305 36534.985 36534.985 497.34861 497.34861 39000 -23564.251 -23564.251 -23634.842 -23634.842 273.19538 273.19538 36530.903 36530.903 573.44756 573.44756 Loop time of 201.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.865 hours/ns, 4.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.01 | 201.01 | 201.01 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.069067 | 0.069067 | 0.069067 | 0.0 | 0.03 Other | | 0.008895 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127622 ave 127622 max 127622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127622 Ave neighs/atom = 63.811 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.514166862777, Press = 0.583531674990189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -23564.251 -23564.251 -23634.842 -23634.842 273.19538 273.19538 36530.903 36530.903 573.44756 573.44756 40000 -23559.237 -23559.237 -23631.432 -23631.432 279.40256 279.40256 36547.468 36547.468 -75.756245 -75.756245 Loop time of 198.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.185 hours/ns, 5.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.57 | 198.57 | 198.57 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020714 | 0.020714 | 0.020714 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.06868 | 0.06868 | 0.06868 | 0.0 | 0.03 Other | | 0.008804 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127672 ave 127672 max 127672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127672 Ave neighs/atom = 63.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.463822377741, Press = -0.772351961138254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -23559.237 -23559.237 -23631.432 -23631.432 279.40256 279.40256 36547.468 36547.468 -75.756245 -75.756245 41000 -23562.342 -23562.342 -23631.137 -23631.137 266.24522 266.24522 36614.83 36614.83 -3950.6236 -3950.6236 Loop time of 205.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 56.984 hours/ns, 4.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.04 | 205.04 | 205.04 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021029 | 0.021029 | 0.021029 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.070276 | 0.070276 | 0.070276 | 0.0 | 0.03 Other | | 0.009062 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127640 ave 127640 max 127640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127640 Ave neighs/atom = 63.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.499029093858, Press = 1.28452598004751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -23562.342 -23562.342 -23631.137 -23631.137 266.24522 266.24522 36614.83 36614.83 -3950.6236 -3950.6236 42000 -23563.198 -23563.198 -23630.686 -23630.686 261.18472 261.18472 36513.805 36513.805 1590.8104 1590.8104 Loop time of 199.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.432 ns/day, 55.503 hours/ns, 5.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.71 | 199.71 | 199.71 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020742 | 0.020742 | 0.020742 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068977 | 0.068977 | 0.068977 | 0.0 | 0.03 Other | | 0.008811 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127614 ave 127614 max 127614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127614 Ave neighs/atom = 63.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.500926671067, Press = 1.37087088059289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -23563.198 -23563.198 -23630.686 -23630.686 261.18472 261.18472 36513.805 36513.805 1590.8104 1590.8104 43000 -23558.51 -23558.51 -23632.417 -23632.417 286.02614 286.02614 36553.465 36553.465 -584.66039 -584.66039 Loop time of 202.936 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.371 hours/ns, 4.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.84 | 202.84 | 202.84 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069546 | 0.069546 | 0.069546 | 0.0 | 0.03 Other | | 0.008936 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127688 ave 127688 max 127688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127688 Ave neighs/atom = 63.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.483175919965, Press = -0.928857053549934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -23558.51 -23558.51 -23632.417 -23632.417 286.02614 286.02614 36553.465 36553.465 -584.66039 -584.66039 44000 -23560.927 -23560.927 -23633.127 -23633.127 279.42165 279.42165 36567.246 36567.246 -1301.205 -1301.205 Loop time of 203.289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.469 hours/ns, 4.919 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.19 | 203.19 | 203.19 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069495 | 0.069495 | 0.069495 | 0.0 | 0.03 Other | | 0.008983 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127662 ave 127662 max 127662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127662 Ave neighs/atom = 63.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.475618145926, Press = 1.46789792882195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -23560.927 -23560.927 -23633.127 -23633.127 279.42165 279.42165 36567.246 36567.246 -1301.205 -1301.205 45000 -23560.054 -23560.054 -23630.41 -23630.41 272.28244 272.28244 36528.186 36528.186 892.40048 892.40048 Loop time of 200.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.432 ns/day, 55.608 hours/ns, 4.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.09 | 200.09 | 200.09 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02091 | 0.02091 | 0.02091 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069065 | 0.069065 | 0.069065 | 0.0 | 0.03 Other | | 0.008841 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127660 ave 127660 max 127660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127660 Ave neighs/atom = 63.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.494985281126, Press = 1.06097142755368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -23560.054 -23560.054 -23630.41 -23630.41 272.28244 272.28244 36528.186 36528.186 892.40048 892.40048 46000 -23561.934 -23561.934 -23633.02 -23633.02 275.11116 275.11116 36535.889 36535.889 438.24677 438.24677 Loop time of 205.299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 57.028 hours/ns, 4.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.2 | 205.2 | 205.2 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020932 | 0.020932 | 0.020932 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069891 | 0.069891 | 0.069891 | 0.0 | 0.03 Other | | 0.008971 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127644 ave 127644 max 127644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127644 Ave neighs/atom = 63.822 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.513636566404, Press = 0.434954306409365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -23561.934 -23561.934 -23633.02 -23633.02 275.11116 275.11116 36535.889 36535.889 438.24677 438.24677 47000 -23563.011 -23563.011 -23631.845 -23631.845 266.39474 266.39474 36526.849 36526.849 943.66661 943.66661 Loop time of 199.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.433 ns/day, 55.464 hours/ns, 5.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.57 | 199.57 | 199.57 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02072 | 0.02072 | 0.02072 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068986 | 0.068986 | 0.068986 | 0.0 | 0.03 Other | | 0.008819 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127668 ave 127668 max 127668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127668 Ave neighs/atom = 63.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.541054971084, Press = 0.070109980667691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -23563.011 -23563.011 -23631.845 -23631.845 266.39474 266.39474 36526.849 36526.849 943.66661 943.66661 48000 -23559.178 -23559.178 -23633.267 -23633.267 286.73039 286.73039 36559.855 36559.855 -1076.8523 -1076.8523 Loop time of 199.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.432 ns/day, 55.549 hours/ns, 5.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.88 | 199.88 | 199.88 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020844 | 0.020844 | 0.020844 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069236 | 0.069236 | 0.069236 | 0.0 | 0.03 Other | | 0.008808 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127640 ave 127640 max 127640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127640 Ave neighs/atom = 63.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.504641287673, Press = 0.300231769896412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -23559.178 -23559.178 -23633.267 -23633.267 286.73039 286.73039 36559.855 36559.855 -1076.8523 -1076.8523 49000 -23562.342 -23562.342 -23633.014 -23633.014 273.50703 273.50703 36536.539 36536.539 289.99438 289.99438 Loop time of 198.571 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.159 hours/ns, 5.036 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.47 | 198.47 | 198.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020718 | 0.020718 | 0.020718 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068592 | 0.068592 | 0.068592 | 0.0 | 0.03 Other | | 0.008791 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127656 ave 127656 max 127656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127656 Ave neighs/atom = 63.828 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.502494977984, Press = 0.885101174410446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -23562.342 -23562.342 -23633.014 -23633.014 273.50703 273.50703 36536.539 36536.539 289.99438 289.99438 50000 -23560.058 -23560.058 -23630.353 -23630.353 272.04845 272.04845 36504.685 36504.685 2058.1986 2058.1986 Loop time of 203.557 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.544 hours/ns, 4.913 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.46 | 203.46 | 203.46 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020993 | 0.020993 | 0.020993 | 0.0 | 0.01 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.069782 | 0.069782 | 0.069782 | 0.0 | 0.03 Other | | 0.00887 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127682 ave 127682 max 127682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127682 Ave neighs/atom = 63.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.510070689915, Press = 0.218377132010114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -23560.058 -23560.058 -23630.353 -23630.353 272.04845 272.04845 36504.685 36504.685 2058.1986 2058.1986 51000 -23559.799 -23559.799 -23629.454 -23629.454 269.57301 269.57301 36566.881 36566.881 -1315.841 -1315.841 Loop time of 201.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.925 hours/ns, 4.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.23 | 201.23 | 201.23 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020879 | 0.020879 | 0.020879 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069193 | 0.069193 | 0.069193 | 0.0 | 0.03 Other | | 0.008903 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127678 ave 127678 max 127678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127678 Ave neighs/atom = 63.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.484652456167, Press = -0.961302596277196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -23559.799 -23559.799 -23629.454 -23629.454 269.57301 269.57301 36566.881 36566.881 -1315.841 -1315.841 52000 -23560.549 -23560.549 -23631.244 -23631.244 273.59684 273.59684 36563.496 36563.496 -1041.7504 -1041.7504 Loop time of 202.383 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.217 hours/ns, 4.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.28 | 202.28 | 202.28 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.068976 | 0.068976 | 0.068976 | 0.0 | 0.03 Other | | 0.008827 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127584 ave 127584 max 127584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127584 Ave neighs/atom = 63.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.427926972386, Press = 1.12242888839364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -23560.549 -23560.549 -23631.244 -23631.244 273.59684 273.59684 36563.496 36563.496 -1041.7504 -1041.7504 53000 -23561.086 -23561.086 -23631.553 -23631.553 272.7157 272.7157 36525.199 36525.199 879.38071 879.38071 Loop time of 203.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.610 hours/ns, 4.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.7 | 203.7 | 203.7 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020843 | 0.020843 | 0.020843 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069403 | 0.069403 | 0.069403 | 0.0 | 0.03 Other | | 0.008884 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127638 ave 127638 max 127638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127638 Ave neighs/atom = 63.819 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.465407393213, Press = 0.542060331838276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -23561.086 -23561.086 -23631.553 -23631.553 272.7157 272.7157 36525.199 36525.199 879.38071 879.38071 54000 -23558.586 -23558.586 -23630.926 -23630.926 279.9613 279.9613 36520.211 36520.211 1341.9493 1341.9493 Loop time of 202.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.177 hours/ns, 4.945 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.14 | 202.14 | 202.14 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020897 | 0.020897 | 0.020897 | 0.0 | 0.01 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.069244 | 0.069244 | 0.069244 | 0.0 | 0.03 Other | | 0.008772 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127686 ave 127686 max 127686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127686 Ave neighs/atom = 63.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.474295560219, Press = -0.428045170486821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -23558.586 -23558.586 -23630.926 -23630.926 279.9613 279.9613 36520.211 36520.211 1341.9493 1341.9493 55000 -23561.947 -23561.947 -23631.276 -23631.276 268.31043 268.31043 36584.121 36584.121 -2411.1954 -2411.1954 Loop time of 201.136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.871 hours/ns, 4.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.04 | 201.04 | 201.04 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020855 | 0.020855 | 0.020855 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069256 | 0.069256 | 0.069256 | 0.0 | 0.03 Other | | 0.008809 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127662 ave 127662 max 127662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127662 Ave neighs/atom = 63.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.523823004578, Press = 0.676907133753319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -23561.947 -23561.947 -23631.276 -23631.276 268.31043 268.31043 36584.121 36584.121 -2411.1954 -2411.1954 56000 -23558.821 -23558.821 -23628.926 -23628.926 271.31257 271.31257 36543.132 36543.132 138.59111 138.59111 Loop time of 198.366 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 55.102 hours/ns, 5.041 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.27 | 198.27 | 198.27 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020611 | 0.020611 | 0.020611 | 0.0 | 0.01 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.068606 | 0.068606 | 0.068606 | 0.0 | 0.03 Other | | 0.008687 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127608 ave 127608 max 127608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127608 Ave neighs/atom = 63.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.524496654049, Press = 0.639346034016881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -23558.821 -23558.821 -23628.926 -23628.926 271.31257 271.31257 36543.132 36543.132 138.59111 138.59111 57000 -23561.723 -23561.723 -23631.34 -23631.34 269.42319 269.42319 36527.373 36527.373 720.30895 720.30895 Loop time of 199.362 on 1 procs for 1000 steps with 2000 atoms Performance: 0.433 ns/day, 55.378 hours/ns, 5.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.26 | 199.26 | 199.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020477 | 0.020477 | 0.020477 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068985 | 0.068985 | 0.068985 | 0.0 | 0.03 Other | | 0.008771 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127568 ave 127568 max 127568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127568 Ave neighs/atom = 63.784 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.521474874095, Press = 0.152778455266868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -23561.723 -23561.723 -23631.34 -23631.34 269.42319 269.42319 36527.373 36527.373 720.30895 720.30895 58000 -23560.04 -23560.04 -23630.829 -23630.829 273.95959 273.95959 36543.484 36543.484 -36.187557 -36.187557 Loop time of 197.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.830 hours/ns, 5.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.29 | 197.29 | 197.29 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020542 | 0.020542 | 0.020542 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068938 | 0.068938 | 0.068938 | 0.0 | 0.03 Other | | 0.00869 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127660 ave 127660 max 127660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127660 Ave neighs/atom = 63.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.469394198044, Press = 0.456702243218891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -23560.04 -23560.04 -23630.829 -23630.829 273.95959 273.95959 36543.484 36543.484 -36.187557 -36.187557 59000 -23561.492 -23561.492 -23630.541 -23630.541 267.22486 267.22486 36538.08 36538.08 98.738726 98.738726 Loop time of 197.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.767 hours/ns, 5.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.06 | 197.06 | 197.06 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020592 | 0.020592 | 0.020592 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068632 | 0.068632 | 0.068632 | 0.0 | 0.03 Other | | 0.008699 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4104 ave 4104 max 4104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127628 ave 127628 max 127628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127628 Ave neighs/atom = 63.814 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.451017674685, Press = 0.0634822953586879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -23561.492 -23561.492 -23630.541 -23630.541 267.22486 267.22486 36538.08 36538.08 98.738726 98.738726 60000 -23558.796 -23558.796 -23630.659 -23630.659 278.11732 278.11732 36562.974 36562.974 -958.70233 -958.70233 Loop time of 196.728 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.647 hours/ns, 5.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.63 | 196.63 | 196.63 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020528 | 0.020528 | 0.020528 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068717 | 0.068717 | 0.068717 | 0.0 | 0.03 Other | | 0.008717 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127658 ave 127658 max 127658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127658 Ave neighs/atom = 63.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.449422247562, Press = 0.558376985804295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -23558.796 -23558.796 -23630.659 -23630.659 278.11732 278.11732 36562.974 36562.974 -958.70233 -958.70233 61000 -23561.58 -23561.58 -23631.956 -23631.956 272.36413 272.36413 36503.594 36503.594 2235.7322 2235.7322 Loop time of 199.262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.351 hours/ns, 5.019 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.16 | 199.16 | 199.16 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020577 | 0.020577 | 0.020577 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068666 | 0.068666 | 0.068666 | 0.0 | 0.03 Other | | 0.008801 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127616 ave 127616 max 127616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127616 Ave neighs/atom = 63.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.477134759646, Press = 1.10420693176336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -23561.58 -23561.58 -23631.956 -23631.956 272.36413 272.36413 36503.594 36503.594 2235.7322 2235.7322 62000 -23563.378 -23563.378 -23633.199 -23633.199 270.2145 270.2145 36519.625 36519.625 1153.7996 1153.7996 Loop time of 199.182 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.328 hours/ns, 5.021 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.08 | 199.08 | 199.08 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020768 | 0.020768 | 0.020768 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069018 | 0.069018 | 0.069018 | 0.0 | 0.03 Other | | 0.008758 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127662 ave 127662 max 127662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127662 Ave neighs/atom = 63.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.493030080579, Press = -0.390569830115657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -23563.378 -23563.378 -23633.199 -23633.199 270.2145 270.2145 36519.625 36519.625 1153.7996 1153.7996 63000 -23560.138 -23560.138 -23630.845 -23630.845 273.64192 273.64192 36594.075 36594.075 -2703.2691 -2703.2691 Loop time of 198.265 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 55.074 hours/ns, 5.044 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.17 | 198.17 | 198.17 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020573 | 0.020573 | 0.020573 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068506 | 0.068506 | 0.068506 | 0.0 | 0.03 Other | | 0.008698 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127682 ave 127682 max 127682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127682 Ave neighs/atom = 63.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.457211162512, Press = 0.143076890301485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -23560.138 -23560.138 -23630.845 -23630.845 273.64192 273.64192 36594.075 36594.075 -2703.2691 -2703.2691 64000 -23561.504 -23561.504 -23630.95 -23630.95 268.7598 268.7598 36520.379 36520.379 1201.809 1201.809 Loop time of 194.888 on 1 procs for 1000 steps with 2000 atoms Performance: 0.443 ns/day, 54.136 hours/ns, 5.131 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.79 | 194.79 | 194.79 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068299 | 0.068299 | 0.068299 | 0.0 | 0.04 Other | | 0.00863 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127630 ave 127630 max 127630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127630 Ave neighs/atom = 63.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.457239771367, Press = 0.889971911588151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -23561.504 -23561.504 -23630.95 -23630.95 268.7598 268.7598 36520.379 36520.379 1201.809 1201.809 65000 -23557.586 -23557.586 -23628.463 -23628.463 274.30137 274.30137 36556.555 36556.555 -481.37011 -481.37011 Loop time of 196.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.633 hours/ns, 5.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.58 | 196.58 | 196.58 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020437 | 0.020437 | 0.020437 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068446 | 0.068446 | 0.068446 | 0.0 | 0.03 Other | | 0.008577 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127660 ave 127660 max 127660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127660 Ave neighs/atom = 63.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.480760659071, Press = 0.45838775353265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -23557.586 -23557.586 -23628.463 -23628.463 274.30137 274.30137 36556.555 36556.555 -481.37011 -481.37011 66000 -23560.958 -23560.958 -23631.029 -23631.029 271.18291 271.18291 36523.44 36523.44 1117.3534 1117.3534 Loop time of 194.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.444 ns/day, 54.074 hours/ns, 5.137 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.57 | 194.57 | 194.57 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020338 | 0.020338 | 0.020338 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068347 | 0.068347 | 0.068347 | 0.0 | 0.04 Other | | 0.008554 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127618 ave 127618 max 127618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127618 Ave neighs/atom = 63.809 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.460317675434, Press = 0.116292852870717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -23560.958 -23560.958 -23631.029 -23631.029 271.18291 271.18291 36523.44 36523.44 1117.3534 1117.3534 67000 -23558.878 -23558.878 -23630.459 -23630.459 277.02667 277.02667 36548.783 36548.783 -304.66344 -304.66344 Loop time of 194.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.443 ns/day, 54.115 hours/ns, 5.133 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.72 | 194.72 | 194.72 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020199 | 0.020199 | 0.020199 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068497 | 0.068497 | 0.068497 | 0.0 | 0.04 Other | | 0.00863 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127634 ave 127634 max 127634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127634 Ave neighs/atom = 63.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.416295366064, Press = 0.208346838286428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -23558.878 -23558.878 -23630.459 -23630.459 277.02667 277.02667 36548.783 36548.783 -304.66344 -304.66344 68000 -23561.387 -23561.387 -23632.09 -23632.09 273.62779 273.62779 36561.875 36561.875 -1091.3023 -1091.3023 Loop time of 194.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.445 ns/day, 53.982 hours/ns, 5.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.24 | 194.24 | 194.24 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020307 | 0.020307 | 0.020307 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068293 | 0.068293 | 0.068293 | 0.0 | 0.04 Other | | 0.008574 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127618 ave 127618 max 127618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127618 Ave neighs/atom = 63.809 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.447375732158, Press = 0.552419808173047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -23561.387 -23561.387 -23632.09 -23632.09 273.62779 273.62779 36561.875 36561.875 -1091.3023 -1091.3023 69000 -23560.588 -23560.588 -23632.344 -23632.344 277.70251 277.70251 36498.554 36498.554 2505.4644 2505.4644 Loop time of 195.327 on 1 procs for 1000 steps with 2000 atoms Performance: 0.442 ns/day, 54.257 hours/ns, 5.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.23 | 195.23 | 195.23 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020361 | 0.020361 | 0.020361 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068279 | 0.068279 | 0.068279 | 0.0 | 0.03 Other | | 0.008564 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127644 ave 127644 max 127644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127644 Ave neighs/atom = 63.822 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.443598471281, Press = 0.423221893423686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -23560.588 -23560.588 -23632.344 -23632.344 277.70251 277.70251 36498.554 36498.554 2505.4644 2505.4644 70000 -23563.328 -23563.328 -23633.893 -23633.893 273.0948 273.0948 36545.226 36545.226 -350.77624 -350.77624 Loop time of 194.879 on 1 procs for 1000 steps with 2000 atoms Performance: 0.443 ns/day, 54.133 hours/ns, 5.131 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.78 | 194.78 | 194.78 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020283 | 0.020283 | 0.020283 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068148 | 0.068148 | 0.068148 | 0.0 | 0.03 Other | | 0.00856 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4104 ave 4104 max 4104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127716 ave 127716 max 127716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127716 Ave neighs/atom = 63.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.419615856753, Press = -0.571614234224314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -23563.328 -23563.328 -23633.893 -23633.893 273.0948 273.0948 36545.226 36545.226 -350.77624 -350.77624 71000 -23559.55 -23559.55 -23630.876 -23630.876 276.03813 276.03813 36575.853 36575.853 -1735.988 -1735.988 Loop time of 192.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.512 hours/ns, 5.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.55 | 192.55 | 192.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068109 | 0.068109 | 0.068109 | 0.0 | 0.04 Other | | 0.008511 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127682 ave 127682 max 127682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127682 Ave neighs/atom = 63.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.386600377882, Press = 0.563649077461662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -23559.55 -23559.55 -23630.876 -23630.876 276.03813 276.03813 36575.853 36575.853 -1735.988 -1735.988 72000 -23565.409 -23565.409 -23634.593 -23634.593 267.75047 267.75047 36527.015 36527.015 662.60439 662.60439 Loop time of 192.575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.449 ns/day, 53.493 hours/ns, 5.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.48 | 192.48 | 192.48 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068342 | 0.068342 | 0.068342 | 0.0 | 0.04 Other | | 0.008514 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127664 ave 127664 max 127664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127664 Ave neighs/atom = 63.832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366192126265, Press = 0.313894423888489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -23565.409 -23565.409 -23634.593 -23634.593 267.75047 267.75047 36527.015 36527.015 662.60439 662.60439 73000 -23560.281 -23560.281 -23631.067 -23631.067 273.94835 273.94835 36556.522 36556.522 -662.32844 -662.32844 Loop time of 192.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.530 hours/ns, 5.189 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.61 | 192.61 | 192.61 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020145 | 0.020145 | 0.020145 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068073 | 0.068073 | 0.068073 | 0.0 | 0.04 Other | | 0.008448 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127710 ave 127710 max 127710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127710 Ave neighs/atom = 63.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 36543.8288824115 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0