# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.607383415102959*${_u_distance} variable latticeconst_converted equal 3.607383415102959*1 lattice fcc ${latticeconst_converted} lattice fcc 3.60738341510296 Lattice spacing in x,y,z = 3.60738 3.60738 3.60738 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.0738 36.0738 36.0738) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00051403 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style bop pair_coeff * * ./SM_784926969362_000-files/b'CCu_v2.bop.table' Cu Reading potential file ./SM_784926969362_000-files/b'CCu_v2.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_784926969362_000-files/b'CCu_v2.bop.table' with DATE: 2015-07-06 comm_modify cutoff 11.5 mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 46943.6563417493 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46943.6563417493/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46943.6563417493/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 46943.6563417493/(1*1*${_u_distance}) variable V0_metal equal 46943.6563417493/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 46943.6563417493*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 46943.6563417493 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -32950.467 -32950.467 -33091.661 -33091.661 273.15 273.15 46943.656 46943.656 -2426.1909 -2426.1909 1000 -32802.486 -32802.486 -32946.757 -32946.757 279.10211 279.10211 47075.624 47075.624 -2338.608 -2338.608 Loop time of 486.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 135.079 hours/ns, 2.056 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.77 | 485.77 | 485.77 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16398 | 0.16398 | 0.16398 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26181 | 0.26181 | 0.26181 | 0.0 | 0.05 Other | | 0.08493 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -32802.486 -32802.486 -32946.757 -32946.757 279.10211 279.10211 47075.624 47075.624 -2338.608 -2338.608 2000 -32808.584 -32808.584 -32949.732 -32949.732 273.06036 273.06036 47040.104 47040.104 2202.0927 2202.0927 Loop time of 385.202 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.001 hours/ns, 2.596 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.82 | 384.82 | 384.82 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12214 | 0.12214 | 0.12214 | 0.0 | 0.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23713 | 0.23713 | 0.23713 | 0.0 | 0.06 Other | | 0.02441 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286280 ave 286280 max 286280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286280 Ave neighs/atom = 71.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -32808.584 -32808.584 -32949.732 -32949.732 273.06036 273.06036 47040.104 47040.104 2202.0927 2202.0927 3000 -32810.586 -32810.586 -32946.035 -32946.035 262.03357 262.03357 47075.122 47075.122 -2263.6977 -2263.6977 Loop time of 394.171 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.492 hours/ns, 2.537 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 393.81 | 393.81 | 393.81 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.21375 | 0.21375 | 0.21375 | 0.0 | 0.05 Other | | 0.02434 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288340 ave 288340 max 288340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288340 Ave neighs/atom = 72.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -32810.586 -32810.586 -32946.035 -32946.035 262.03357 262.03357 47075.122 47075.122 -2263.6977 -2263.6977 4000 -32805.098 -32805.098 -32943.603 -32943.603 267.94719 267.94719 47051.749 47051.749 1292.9089 1292.9089 Loop time of 582.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 161.822 hours/ns, 1.717 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 581.99 | 581.99 | 581.99 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16181 | 0.16181 | 0.16181 | 0.0 | 0.03 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.29997 | 0.29997 | 0.29997 | 0.0 | 0.05 Other | | 0.1045 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287292 ave 287292 max 287292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287292 Ave neighs/atom = 71.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -32805.098 -32805.098 -32943.603 -32943.603 267.94719 267.94719 47051.749 47051.749 1292.9089 1292.9089 5000 -32811.826 -32811.826 -32952.072 -32952.072 271.31415 271.31415 47051.679 47051.679 290.48836 290.48836 Loop time of 595.328 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 165.369 hours/ns, 1.680 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 594.68 | 594.68 | 594.68 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19161 | 0.19161 | 0.19161 | 0.0 | 0.03 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.41013 | 0.41013 | 0.41013 | 0.0 | 0.07 Other | | 0.0442 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287262 ave 287262 max 287262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287262 Ave neighs/atom = 71.8155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 270.628004458935, Press = 86.357597168494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -32811.826 -32811.826 -32952.072 -32952.072 271.31415 271.31415 47051.679 47051.679 290.48836 290.48836 6000 -32805.401 -32805.401 -32949.116 -32949.116 278.02648 278.02648 47054.143 47054.143 455.61397 455.61397 Loop time of 585.412 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.614 hours/ns, 1.708 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 584.9 | 584.9 | 584.9 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18224 | 0.18224 | 0.18224 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24221 | 0.24221 | 0.24221 | 0.0 | 0.04 Other | | 0.08429 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287970 ave 287970 max 287970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287970 Ave neighs/atom = 71.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.019344263597, Press = -3.17527564335168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -32805.401 -32805.401 -32949.116 -32949.116 278.02648 278.02648 47054.143 47054.143 455.61397 455.61397 7000 -32809.638 -32809.638 -32951.977 -32951.977 275.36427 275.36427 47060.877 47060.877 -938.51557 -938.51557 Loop time of 583.087 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 161.969 hours/ns, 1.715 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 582.51 | 582.51 | 582.51 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24247 | 0.24247 | 0.24247 | 0.0 | 0.04 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.28166 | 0.28166 | 0.28166 | 0.0 | 0.05 Other | | 0.0556 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288418 ave 288418 max 288418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288418 Ave neighs/atom = 72.1045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.892973437762, Press = -1.3707347058261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -32809.638 -32809.638 -32951.977 -32951.977 275.36427 275.36427 47060.877 47060.877 -938.51557 -938.51557 8000 -32812.323 -32812.323 -32953.009 -32953.009 272.16571 272.16571 47055.245 47055.245 -301.70165 -301.70165 Loop time of 673.479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.077 hours/ns, 1.485 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 672.87 | 672.87 | 672.87 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24842 | 0.24842 | 0.24842 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3007 | 0.3007 | 0.3007 | 0.0 | 0.04 Other | | 0.06413 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287792 ave 287792 max 287792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287792 Ave neighs/atom = 71.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.916787648663, Press = -1.68051051843275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -32812.323 -32812.323 -32953.009 -32953.009 272.16571 272.16571 47055.245 47055.245 -301.70165 -301.70165 9000 -32806.236 -32806.236 -32949.744 -32949.744 277.62614 277.62614 47054.235 47054.235 323.44437 323.44437 Loop time of 656.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.296 hours/ns, 1.524 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 655.75 | 655.75 | 655.75 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14125 | 0.14125 | 0.14125 | 0.0 | 0.02 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.29108 | 0.29108 | 0.29108 | 0.0 | 0.04 Other | | 0.08426 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288114 ave 288114 max 288114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288114 Ave neighs/atom = 72.0285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.536529187827, Press = -0.396688944582994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -32806.236 -32806.236 -32949.744 -32949.744 277.62614 277.62614 47054.235 47054.235 323.44437 323.44437 10000 -32812.505 -32812.505 -32948.963 -32948.963 263.986 263.986 47061.313 47061.313 -734.29697 -734.29697 Loop time of 646.955 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.710 hours/ns, 1.546 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 646.39 | 646.39 | 646.39 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19477 | 0.19477 | 0.19477 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.34228 | 0.34228 | 0.34228 | 0.0 | 0.05 Other | | 0.02474 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288086 ave 288086 max 288086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288086 Ave neighs/atom = 72.0215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.557573026613, Press = -0.131498485047551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -32812.505 -32812.505 -32948.963 -32948.963 263.986 263.986 47061.313 47061.313 -734.29697 -734.29697 11000 -32807.31 -32807.31 -32948.931 -32948.931 273.97486 273.97486 47040.358 47040.358 2330.2061 2330.2061 Loop time of 644.988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.163 hours/ns, 1.550 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 644.29 | 644.29 | 644.29 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20163 | 0.20163 | 0.20163 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43103 | 0.43103 | 0.43103 | 0.0 | 0.07 Other | | 0.06431 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287352 ave 287352 max 287352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287352 Ave neighs/atom = 71.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.404266582648, Press = -1.6770841483357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -32807.31 -32807.31 -32948.931 -32948.931 273.97486 273.97486 47040.358 47040.358 2330.2061 2330.2061 12000 -32812.742 -32812.742 -32951.623 -32951.623 268.67416 268.67416 47072.96 47072.96 -2625.4623 -2625.4623 Loop time of 731.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.086 hours/ns, 1.368 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 730.3 | 730.3 | 730.3 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54214 | 0.54214 | 0.54214 | 0.0 | 0.07 Other | | 0.1043 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288330 ave 288330 max 288330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288330 Ave neighs/atom = 72.0825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.30822007821, Press = 2.80539437826873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -32812.742 -32812.742 -32951.623 -32951.623 268.67416 268.67416 47072.96 47072.96 -2625.4623 -2625.4623 13000 -32806.397 -32806.397 -32946.748 -32946.748 271.51978 271.51978 47041.803 47041.803 2391.6065 2391.6065 Loop time of 779.874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 216.632 hours/ns, 1.282 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 779.25 | 779.25 | 779.25 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20156 | 0.20156 | 0.20156 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38063 | 0.38063 | 0.38063 | 0.0 | 0.05 Other | | 0.04382 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287298 ave 287298 max 287298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287298 Ave neighs/atom = 71.8245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.312365757735, Press = -5.00182808330258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -32806.397 -32806.397 -32946.748 -32946.748 271.51978 271.51978 47041.803 47041.803 2391.6065 2391.6065 14000 -32810.478 -32810.478 -32951.345 -32951.345 272.51716 272.51716 47062.002 47062.002 -1046.8269 -1046.8269 Loop time of 769.636 on 1 procs for 1000 steps with 4000 atoms Performance: 0.112 ns/day, 213.788 hours/ns, 1.299 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 768.97 | 768.97 | 768.97 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23084 | 0.23084 | 0.23084 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36548 | 0.36548 | 0.36548 | 0.0 | 0.05 Other | | 0.06644 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288154 ave 288154 max 288154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288154 Ave neighs/atom = 72.0385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.293823809493, Press = 2.35510776336705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -32810.478 -32810.478 -32951.345 -32951.345 272.51716 272.51716 47062.002 47062.002 -1046.8269 -1046.8269 15000 -32811.816 -32811.816 -32954.16 -32954.16 275.37338 275.37338 47054.416 47054.416 -294.02614 -294.02614 Loop time of 744.215 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.726 hours/ns, 1.344 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 743.34 | 743.34 | 743.34 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32178 | 0.32178 | 0.32178 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45079 | 0.45079 | 0.45079 | 0.0 | 0.06 Other | | 0.1042 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287752 ave 287752 max 287752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287752 Ave neighs/atom = 71.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.381395711298, Press = -0.960340933906652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -32811.816 -32811.816 -32954.16 -32954.16 275.37338 275.37338 47054.416 47054.416 -294.02614 -294.02614 16000 -32808.517 -32808.517 -32947.543 -32947.543 268.95546 268.95546 47054.201 47054.201 486.19936 486.19936 Loop time of 667.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.492 hours/ns, 1.498 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 666.96 | 666.96 | 666.96 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25386 | 0.25386 | 0.25386 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44159 | 0.44159 | 0.44159 | 0.0 | 0.07 Other | | 0.1139 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288456 ave 288456 max 288456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288456 Ave neighs/atom = 72.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.301187915201, Press = -0.430185893847739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -32808.517 -32808.517 -32947.543 -32947.543 268.95546 268.95546 47054.201 47054.201 486.19936 486.19936 17000 -32811.367 -32811.367 -32951.129 -32951.129 270.37946 270.37946 47067.135 47067.135 -1734.7252 -1734.7252 Loop time of 628.925 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 174.701 hours/ns, 1.590 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 628.24 | 628.24 | 628.24 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26164 | 0.26164 | 0.26164 | 0.0 | 0.04 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.3598 | 0.3598 | 0.3598 | 0.0 | 0.06 Other | | 0.0654 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287450 ave 287450 max 287450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287450 Ave neighs/atom = 71.8625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.30025104162, Press = -0.836632752594161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -32811.367 -32811.367 -32951.129 -32951.129 270.37946 270.37946 47067.135 47067.135 -1734.7252 -1734.7252 18000 -32805.902 -32805.902 -32949.744 -32949.744 278.27119 278.27119 47030.981 47030.981 3550.9871 3550.9871 Loop time of 597.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 166.078 hours/ns, 1.673 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 597.32 | 597.32 | 597.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2218 | 0.2218 | 0.2218 | 0.0 | 0.04 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27398 | 0.27398 | 0.27398 | 0.0 | 0.05 Other | | 0.0641 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287726 ave 287726 max 287726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287726 Ave neighs/atom = 71.9315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.316184794981, Press = 0.158274178505952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -32805.902 -32805.902 -32949.744 -32949.744 278.27119 278.27119 47030.981 47030.981 3550.9871 3550.9871 19000 -32815.916 -32815.916 -32950.95 -32950.95 261.23304 261.23304 47077.072 47077.072 -3220.2521 -3220.2521 Loop time of 598.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.363 hours/ns, 1.670 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 598.21 | 598.21 | 598.21 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19144 | 0.19144 | 0.19144 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39984 | 0.39984 | 0.39984 | 0.0 | 0.07 Other | | 0.1051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288692 ave 288692 max 288692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288692 Ave neighs/atom = 72.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.298268505385, Press = 0.501346923751107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -32815.916 -32815.916 -32950.95 -32950.95 261.23304 261.23304 47077.072 47077.072 -3220.2521 -3220.2521 20000 -32806.018 -32806.018 -32949.311 -32949.311 277.20927 277.20927 47036.668 47036.668 2812.0543 2812.0543 Loop time of 647.471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 179.853 hours/ns, 1.544 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 646.8 | 646.8 | 646.8 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26206 | 0.26206 | 0.26206 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32165 | 0.32165 | 0.32165 | 0.0 | 0.05 Other | | 0.08436 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287570 ave 287570 max 287570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287570 Ave neighs/atom = 71.8925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.296779586267, Press = -1.57422118765094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -32806.018 -32806.018 -32949.311 -32949.311 277.20927 277.20927 47036.668 47036.668 2812.0543 2812.0543 21000 -32809.492 -32809.492 -32950.728 -32950.728 273.2297 273.2297 47064.58 47064.58 -1289.1813 -1289.1813 Loop time of 588.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.454 hours/ns, 1.699 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 587.88 | 587.88 | 587.88 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15156 | 0.15156 | 0.15156 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36161 | 0.36161 | 0.36161 | 0.0 | 0.06 Other | | 0.03926 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288790 ave 288790 max 288790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288790 Ave neighs/atom = 72.1975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.327096876003, Press = 1.10891294818823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -32809.492 -32809.492 -32950.728 -32950.728 273.2297 273.2297 47064.58 47064.58 -1289.1813 -1289.1813 22000 -32812.118 -32812.118 -32953.082 -32953.082 272.70487 272.70487 47056.677 47056.677 -508.3969 -508.3969 Loop time of 692.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 192.329 hours/ns, 1.444 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 691.6 | 691.6 | 691.6 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16188 | 0.16188 | 0.16188 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48208 | 0.48208 | 0.48208 | 0.0 | 0.07 Other | | 0.1426 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287808 ave 287808 max 287808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287808 Ave neighs/atom = 71.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.329375852948, Press = -0.869813971840068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -32812.118 -32812.118 -32953.082 -32953.082 272.70487 272.70487 47056.677 47056.677 -508.3969 -508.3969 23000 -32807.056 -32807.056 -32947.649 -32947.649 271.9859 271.9859 47054.017 47054.017 560.04382 560.04382 Loop time of 697.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.124 ns/day, 193.831 hours/ns, 1.433 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 697.25 | 697.25 | 697.25 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23243 | 0.23243 | 0.23243 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.282 | 0.282 | 0.282 | 0.0 | 0.04 Other | | 0.02453 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288024 ave 288024 max 288024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288024 Ave neighs/atom = 72.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.30678228928, Press = 0.232853685989153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -32807.056 -32807.056 -32947.649 -32947.649 271.9859 271.9859 47054.017 47054.017 560.04382 560.04382 24000 -32810.465 -32810.465 -32950.251 -32950.251 270.42529 270.42529 47057.405 47057.405 -268.91899 -268.91899 Loop time of 535.665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.161 ns/day, 148.796 hours/ns, 1.867 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.16 | 535.16 | 535.16 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20226 | 0.20226 | 0.20226 | 0.0 | 0.04 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.26144 | 0.26144 | 0.26144 | 0.0 | 0.05 Other | | 0.04419 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287826 ave 287826 max 287826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287826 Ave neighs/atom = 71.9565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.397828001752, Press = -0.538927244350638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -32810.465 -32810.465 -32950.251 -32950.251 270.42529 270.42529 47057.405 47057.405 -268.91899 -268.91899 25000 -32804.194 -32804.194 -32948.538 -32948.538 279.24256 279.24256 47057.566 47057.566 25.713146 25.713146 Loop time of 657.433 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 182.620 hours/ns, 1.521 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 656.69 | 656.69 | 656.69 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15254 | 0.15254 | 0.15254 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44639 | 0.44639 | 0.44639 | 0.0 | 0.07 Other | | 0.1444 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287836 ave 287836 max 287836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287836 Ave neighs/atom = 71.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.518781968322, Press = -0.374446799116532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -32804.194 -32804.194 -32948.538 -32948.538 279.24256 279.24256 47057.566 47057.566 25.713146 25.713146 26000 -32808.427 -32808.427 -32948.158 -32948.158 270.31924 270.31924 47058.09 47058.09 -115.90535 -115.90535 Loop time of 735.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 204.261 hours/ns, 1.360 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 734.74 | 734.74 | 734.74 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19278 | 0.19278 | 0.19278 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34391 | 0.34391 | 0.34391 | 0.0 | 0.05 Other | | 0.06446 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287798 ave 287798 max 287798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287798 Ave neighs/atom = 71.9495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.588808704753, Press = 0.000600925541421725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -32808.427 -32808.427 -32948.158 -32948.158 270.31924 270.31924 47058.09 47058.09 -115.90535 -115.90535 27000 -32810.666 -32810.666 -32950.878 -32950.878 271.24982 271.24982 47052.402 47052.402 337.86397 337.86397 Loop time of 854.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.101 ns/day, 237.418 hours/ns, 1.170 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 853.83 | 853.83 | 853.83 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39801 | 0.39801 | 0.39801 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.41538 | 0.41538 | 0.41538 | 0.0 | 0.05 Other | | 0.06474 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287856 ave 287856 max 287856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287856 Ave neighs/atom = 71.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.692512216902, Press = -0.377665822015488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -32810.666 -32810.666 -32950.878 -32950.878 271.24982 271.24982 47052.402 47052.402 337.86397 337.86397 28000 -32807.673 -32807.673 -32948.125 -32948.125 271.71295 271.71295 47062.418 47062.418 -711.43165 -711.43165 Loop time of 777.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 215.980 hours/ns, 1.286 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 776.74 | 776.74 | 776.74 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18341 | 0.18341 | 0.18341 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.50578 | 0.50578 | 0.50578 | 0.0 | 0.07 Other | | 0.1048 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288166 ave 288166 max 288166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288166 Ave neighs/atom = 72.0415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.689606085486, Press = -0.199538004734665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -32807.673 -32807.673 -32948.125 -32948.125 271.71295 271.71295 47062.418 47062.418 -711.43165 -711.43165 29000 -32810.208 -32810.208 -32950.011 -32950.011 270.45759 270.45759 47049.091 47049.091 887.52112 887.52112 Loop time of 706.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.345 hours/ns, 1.415 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 706 | 706 | 706 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34367 | 0.34367 | 0.34367 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45586 | 0.45586 | 0.45586 | 0.0 | 0.06 Other | | 0.04462 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287288 ave 287288 max 287288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287288 Ave neighs/atom = 71.822 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.632143635777, Press = -0.673651229629412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -32810.208 -32810.208 -32950.011 -32950.011 270.45759 270.45759 47049.091 47049.091 887.52112 887.52112 30000 -32806.69 -32806.69 -32948.446 -32948.446 274.2358 274.2358 47060.816 47060.816 -468.66279 -468.66279 Loop time of 693.335 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 192.593 hours/ns, 1.442 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 692.81 | 692.81 | 692.81 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29564 | 0.29564 | 0.29564 | 0.0 | 0.04 Other | | 0.06479 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287998 ave 287998 max 287998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287998 Ave neighs/atom = 71.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.604942307878, Press = 0.580831054791749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -32806.69 -32806.69 -32948.446 -32948.446 274.2358 274.2358 47060.816 47060.816 -468.66279 -468.66279 31000 -32809.066 -32809.066 -32950.502 -32950.502 273.61743 273.61743 47061.481 47061.481 -854.76096 -854.76096 Loop time of 675.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.652 hours/ns, 1.480 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 675.02 | 675.02 | 675.02 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20362 | 0.20362 | 0.20362 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25724 | 0.25724 | 0.25724 | 0.0 | 0.04 Other | | 0.06453 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287716 ave 287716 max 287716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287716 Ave neighs/atom = 71.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.581448858537, Press = -2.00419453380294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -32809.066 -32809.066 -32950.502 -32950.502 273.61743 273.61743 47061.481 47061.481 -854.76096 -854.76096 32000 -32809.854 -32809.854 -32950.339 -32950.339 271.77804 271.77804 47035.596 47035.596 2756.9712 2756.9712 Loop time of 617.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.538 hours/ns, 1.619 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 617.08 | 617.08 | 617.08 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12349 | 0.12349 | 0.12349 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24443 | 0.24443 | 0.24443 | 0.0 | 0.04 Other | | 0.08462 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287718 ave 287718 max 287718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287718 Ave neighs/atom = 71.9295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.595512825262, Press = 1.67978235638475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -32809.854 -32809.854 -32950.339 -32950.339 271.77804 271.77804 47035.596 47035.596 2756.9712 2756.9712 33000 -32806.687 -32806.687 -32949.208 -32949.208 275.71645 275.71645 47080.846 47080.846 -3356.3485 -3356.3485 Loop time of 593.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.942 hours/ns, 1.684 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 593.23 | 593.23 | 593.23 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23343 | 0.23343 | 0.23343 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28372 | 0.28372 | 0.28372 | 0.0 | 0.05 Other | | 0.04449 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288468 ave 288468 max 288468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288468 Ave neighs/atom = 72.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.601667772866, Press = -1.44324366994078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -32806.687 -32806.687 -32949.208 -32949.208 275.71645 275.71645 47080.846 47080.846 -3356.3485 -3356.3485 34000 -32811.205 -32811.205 -32949.591 -32949.591 267.71723 267.71723 47045.082 47045.082 1504.4564 1504.4564 Loop time of 513.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.704 hours/ns, 1.947 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.25 | 513.25 | 513.25 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11966 | 0.11966 | 0.11966 | 0.0 | 0.02 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.31373 | 0.31373 | 0.31373 | 0.0 | 0.06 Other | | 0.04429 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287210 ave 287210 max 287210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287210 Ave neighs/atom = 71.8025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.627650089705, Press = -0.267054224346567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -32811.205 -32811.205 -32949.591 -32949.591 267.71723 267.71723 47045.082 47045.082 1504.4564 1504.4564 35000 -32807.843 -32807.843 -32948.806 -32948.806 272.7028 272.7028 47064.207 47064.207 -1008.0929 -1008.0929 Loop time of 532.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 147.987 hours/ns, 1.877 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.18 | 532.18 | 532.18 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16245 | 0.16245 | 0.16245 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34358 | 0.34358 | 0.34358 | 0.0 | 0.06 Other | | 0.06444 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288326 ave 288326 max 288326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288326 Ave neighs/atom = 72.0815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.633145906269, Press = -0.112528202439284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -32807.843 -32807.843 -32948.806 -32948.806 272.7028 272.7028 47064.207 47064.207 -1008.0929 -1008.0929 36000 -32811.213 -32811.213 -32950.424 -32950.424 269.31167 269.31167 47048.292 47048.292 949.55718 949.55718 Loop time of 640.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.899 hours/ns, 1.561 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 639.81 | 639.81 | 639.81 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2432 | 0.2432 | 0.2432 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31481 | 0.31481 | 0.31481 | 0.0 | 0.05 Other | | 0.06446 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287514 ave 287514 max 287514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287514 Ave neighs/atom = 71.8785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.597654931427, Press = -0.764750065929208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -32811.213 -32811.213 -32950.424 -32950.424 269.31167 269.31167 47048.292 47048.292 949.55718 949.55718 37000 -32805.239 -32805.239 -32947.951 -32947.951 276.08553 276.08553 47061.983 47061.983 -565.5088 -565.5088 Loop time of 652.899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.361 hours/ns, 1.532 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 652.25 | 652.25 | 652.25 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21281 | 0.21281 | 0.21281 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39167 | 0.39167 | 0.39167 | 0.0 | 0.06 Other | | 0.04447 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288138 ave 288138 max 288138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288138 Ave neighs/atom = 72.0345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.616428130564, Press = 1.30006290142658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -32805.239 -32805.239 -32947.951 -32947.951 276.08553 276.08553 47061.983 47061.983 -565.5088 -565.5088 38000 -32808.018 -32808.018 -32949.261 -32949.261 273.24492 273.24492 47067.803 47067.803 -1562.19 -1562.19 Loop time of 544.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 151.240 hours/ns, 1.837 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 544 | 544 | 544 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12183 | 0.12183 | 0.12183 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32026 | 0.32026 | 0.32026 | 0.0 | 0.06 Other | | 0.02422 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287828 ave 287828 max 287828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287828 Ave neighs/atom = 71.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.652562272262, Press = -2.48672472300904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -32808.018 -32808.018 -32949.261 -32949.261 273.24492 273.24492 47067.803 47067.803 -1562.19 -1562.19 39000 -32805.238 -32805.238 -32947.527 -32947.527 275.2685 275.2685 47039.326 47039.326 2645.0145 2645.0145 Loop time of 512.289 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.303 hours/ns, 1.952 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.73 | 511.73 | 511.73 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10241 | 0.10241 | 0.10241 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40345 | 0.40345 | 0.40345 | 0.0 | 0.08 Other | | 0.05785 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287338 ave 287338 max 287338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287338 Ave neighs/atom = 71.8345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.699636258861, Press = 1.20422504997721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -32805.238 -32805.238 -32947.527 -32947.527 275.2685 275.2685 47039.326 47039.326 2645.0145 2645.0145 40000 -32812.759 -32812.759 -32951.684 -32951.684 268.75924 268.75924 47075.403 47075.403 -2982.2207 -2982.2207 Loop time of 677.117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 188.088 hours/ns, 1.477 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 676.34 | 676.34 | 676.34 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16686 | 0.16686 | 0.16686 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54684 | 0.54684 | 0.54684 | 0.0 | 0.08 Other | | 0.06469 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287814 ave 287814 max 287814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287814 Ave neighs/atom = 71.9535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.69903945642, Press = -1.16054604689122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -32812.759 -32812.759 -32951.684 -32951.684 268.75924 268.75924 47075.403 47075.403 -2982.2207 -2982.2207 41000 -32806.19 -32806.19 -32948.199 -32948.199 274.72634 274.72634 47037.252 47037.252 2860.1557 2860.1557 Loop time of 797.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.108 ns/day, 221.622 hours/ns, 1.253 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 796.98 | 796.98 | 796.98 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16381 | 0.16381 | 0.16381 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.65561 | 0.65561 | 0.65561 | 0.0 | 0.08 Other | | 0.04463 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287338 ave 287338 max 287338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287338 Ave neighs/atom = 71.8345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.681262215682, Press = 0.102830818455013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -32806.19 -32806.19 -32948.199 -32948.199 274.72634 274.72634 47037.252 47037.252 2860.1557 2860.1557 42000 -32813.55 -32813.55 -32951.964 -32951.964 267.77199 267.77199 47068.075 47068.075 -1990.4636 -1990.4636 Loop time of 733.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.873 hours/ns, 1.363 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 733.35 | 733.35 | 733.35 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22296 | 0.22296 | 0.22296 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34403 | 0.34403 | 0.34403 | 0.0 | 0.05 Other | | 0.02431 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288422 ave 288422 max 288422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288422 Ave neighs/atom = 72.1055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.680844127671, Press = -0.247051556355209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -32813.55 -32813.55 -32951.964 -32951.964 267.77199 267.77199 47068.075 47068.075 -1990.4636 -1990.4636 43000 -32807.16 -32807.16 -32948.753 -32948.753 273.92092 273.92092 47047.062 47047.062 1399.0313 1399.0313 Loop time of 654.409 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.780 hours/ns, 1.528 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 653.58 | 653.58 | 653.58 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24877 | 0.24877 | 0.24877 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49622 | 0.49622 | 0.49622 | 0.0 | 0.08 Other | | 0.0849 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287412 ave 287412 max 287412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287412 Ave neighs/atom = 71.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.660262874797, Press = -0.593481143527358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -32807.16 -32807.16 -32948.753 -32948.753 273.92092 273.92092 47047.062 47047.062 1399.0313 1399.0313 44000 -32808.814 -32808.814 -32944.957 -32944.957 263.37853 263.37853 47067.419 47067.419 -1084.1812 -1084.1812 Loop time of 599.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.643 hours/ns, 1.667 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 599.39 | 599.39 | 599.39 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20646 | 0.20646 | 0.20646 | 0.0 | 0.03 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.27442 | 0.27442 | 0.27442 | 0.0 | 0.05 Other | | 0.0449 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287964 ave 287964 max 287964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287964 Ave neighs/atom = 71.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.656703226775, Press = 1.03332918193341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -32808.814 -32808.814 -32944.957 -32944.957 263.37853 263.37853 47067.419 47067.419 -1084.1812 -1084.1812 45000 -32803.911 -32803.911 -32946.929 -32946.929 276.67794 276.67794 47060.255 47060.255 -163.26935 -163.26935 Loop time of 683.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 189.768 hours/ns, 1.464 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 682.55 | 682.55 | 682.55 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18354 | 0.18354 | 0.18354 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34288 | 0.34288 | 0.34288 | 0.0 | 0.05 Other | | 0.0846 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287078 ave 287078 max 287078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287078 Ave neighs/atom = 71.7695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.698184649724, Press = -1.8624489337042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -32803.911 -32803.911 -32946.929 -32946.929 276.67794 276.67794 47060.255 47060.255 -163.26935 -163.26935 46000 -32808.828 -32808.828 -32949.819 -32949.819 272.75709 272.75709 47049.459 47049.459 934.3319 934.3319 Loop time of 662.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.092 hours/ns, 1.509 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 662.15 | 662.15 | 662.15 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2036 | 0.2036 | 0.2036 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35159 | 0.35159 | 0.35159 | 0.0 | 0.05 Other | | 0.02443 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287672 ave 287672 max 287672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287672 Ave neighs/atom = 71.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.725280680627, Press = 0.538979983769528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -32808.828 -32808.828 -32949.819 -32949.819 272.75709 272.75709 47049.459 47049.459 934.3319 934.3319 47000 -32804.687 -32804.687 -32948.507 -32948.507 278.23012 278.23012 47068.384 47068.384 -1468.3199 -1468.3199 Loop time of 640.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.913 hours/ns, 1.561 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 639.91 | 639.91 | 639.91 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14369 | 0.14369 | 0.14369 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39044 | 0.39044 | 0.39044 | 0.0 | 0.06 Other | | 0.04474 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287904 ave 287904 max 287904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287904 Ave neighs/atom = 71.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.779225463454, Press = -0.607242348301925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -32804.687 -32804.687 -32948.507 -32948.507 278.23012 278.23012 47068.384 47068.384 -1468.3199 -1468.3199 48000 -32808.988 -32808.988 -32948.488 -32948.488 269.87182 269.87182 47043.977 47043.977 1823.6075 1823.6075 Loop time of 645.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.233 hours/ns, 1.550 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 644.61 | 644.61 | 644.61 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20285 | 0.20285 | 0.20285 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38071 | 0.38071 | 0.38071 | 0.0 | 0.06 Other | | 0.04454 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287186 ave 287186 max 287186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287186 Ave neighs/atom = 71.7965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.804372513601, Press = 0.103928344838643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -32808.988 -32808.988 -32948.488 -32948.488 269.87182 269.87182 47043.977 47043.977 1823.6075 1823.6075 49000 -32808.535 -32808.535 -32949.485 -32949.485 272.67805 272.67805 47075.926 47075.926 -2738.2976 -2738.2976 Loop time of 657.799 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 182.722 hours/ns, 1.520 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 657.16 | 657.16 | 657.16 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18244 | 0.18244 | 0.18244 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39445 | 0.39445 | 0.39445 | 0.0 | 0.06 Other | | 0.06421 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288142 ave 288142 max 288142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288142 Ave neighs/atom = 72.0355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.842758156221, Press = -0.281329774258741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -32808.535 -32808.535 -32949.485 -32949.485 272.67805 272.67805 47075.926 47075.926 -2738.2976 -2738.2976 50000 -32803.89 -32803.89 -32948.354 -32948.354 279.47538 279.47538 47038.883 47038.883 2658.8657 2658.8657 Loop time of 763.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 212.190 hours/ns, 1.309 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 763.04 | 763.04 | 763.04 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32242 | 0.32242 | 0.32242 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47989 | 0.47989 | 0.47989 | 0.0 | 0.06 Other | | 0.04411 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287126 ave 287126 max 287126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287126 Ave neighs/atom = 71.7815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.854170379607, Press = -0.564718164240343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -32803.89 -32803.89 -32948.354 -32948.354 279.47538 279.47538 47038.883 47038.883 2658.8657 2658.8657 51000 -32809.907 -32809.907 -32950.031 -32950.031 271.0783 271.0783 47068.378 47068.378 -1746.614 -1746.614 Loop time of 741.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.929 hours/ns, 1.349 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 740.65 | 740.65 | 740.65 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19206 | 0.19206 | 0.19206 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46191 | 0.46191 | 0.46191 | 0.0 | 0.06 Other | | 0.04421 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288274 ave 288274 max 288274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288274 Ave neighs/atom = 72.0685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890896170499, Press = 0.714354782369049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -32809.907 -32809.907 -32950.031 -32950.031 271.0783 271.0783 47068.378 47068.378 -1746.614 -1746.614 52000 -32807.709 -32807.709 -32949.174 -32949.174 273.67225 273.67225 47056.36 47056.36 42.001788 42.001788 Loop time of 652.144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.151 hours/ns, 1.533 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 651.5 | 651.5 | 651.5 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20305 | 0.20305 | 0.20305 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37321 | 0.37321 | 0.37321 | 0.0 | 0.06 Other | | 0.0647 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287802 ave 287802 max 287802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287802 Ave neighs/atom = 71.9505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.898465153931, Press = -1.02006222091537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -32807.709 -32807.709 -32949.174 -32949.174 273.67225 273.67225 47056.36 47056.36 42.001788 42.001788 53000 -32808.461 -32808.461 -32951.239 -32951.239 276.21514 276.21514 47048.093 47048.093 947.57969 947.57969 Loop time of 683.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 189.996 hours/ns, 1.462 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 683.38 | 683.38 | 683.38 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21611 | 0.21611 | 0.21611 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34795 | 0.34795 | 0.34795 | 0.0 | 0.05 Other | | 0.04577 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287880 ave 287880 max 287880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287880 Ave neighs/atom = 71.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.86937285211, Press = 0.218933469878639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -32808.461 -32808.461 -32951.239 -32951.239 276.21514 276.21514 47048.093 47048.093 947.57969 947.57969 54000 -32813.568 -32813.568 -32952.46 -32952.46 268.69452 268.69452 47057.911 47057.911 -639.73525 -639.73525 Loop time of 676.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.806 hours/ns, 1.479 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 675.56 | 675.56 | 675.56 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21188 | 0.21188 | 0.21188 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26113 | 0.26113 | 0.26113 | 0.0 | 0.04 Other | | 0.06648 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288126 ave 288126 max 288126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288126 Ave neighs/atom = 72.0315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.856245220675, Press = -0.320658166290816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -32813.568 -32813.568 -32952.46 -32952.46 268.69452 268.69452 47057.911 47057.911 -639.73525 -639.73525 55000 -32806.741 -32806.741 -32947.528 -32947.528 272.3614 272.3614 47051.018 47051.018 979.64826 979.64826 Loop time of 627.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.173 hours/ns, 1.595 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 626.48 | 626.48 | 626.48 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18798 | 0.18798 | 0.18798 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30722 | 0.30722 | 0.30722 | 0.0 | 0.05 Other | | 0.04626 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287994 ave 287994 max 287994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287994 Ave neighs/atom = 71.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838217404794, Press = 0.0274870473623099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -32806.741 -32806.741 -32947.528 -32947.528 272.3614 272.3614 47051.018 47051.018 979.64826 979.64826 56000 -32803.427 -32803.427 -32949.049 -32949.049 281.71593 281.71593 47070.349 47070.349 -1791.2733 -1791.2733 Loop time of 671.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.497 hours/ns, 1.489 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.78 | 670.78 | 670.78 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18663 | 0.18663 | 0.18663 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35662 | 0.35662 | 0.35662 | 0.0 | 0.05 Other | | 0.06576 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287798 ave 287798 max 287798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287798 Ave neighs/atom = 71.9495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.837497295239, Press = -0.501382358403199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -32803.427 -32803.427 -32949.049 -32949.049 281.71593 281.71593 47070.349 47070.349 -1791.2733 -1791.2733 57000 -32809.186 -32809.186 -32948.315 -32948.315 269.15419 269.15419 47039.057 47039.057 2503.2359 2503.2359 Loop time of 674.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.396 hours/ns, 1.482 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 673.94 | 673.94 | 673.94 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29013 | 0.29013 | 0.29013 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3703 | 0.3703 | 0.3703 | 0.0 | 0.05 Other | | 0.02601 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287310 ave 287310 max 287310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287310 Ave neighs/atom = 71.8275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.865595218729, Press = -0.213510271105673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -32809.186 -32809.186 -32948.315 -32948.315 269.15419 269.15419 47039.057 47039.057 2503.2359 2503.2359 58000 -32805.979 -32805.979 -32947.54 -32947.54 273.85871 273.85871 47078.71 47078.71 -2834.557 -2834.557 Loop time of 622.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.965 hours/ns, 1.606 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 621.86 | 621.86 | 621.86 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20094 | 0.20094 | 0.20094 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.56446 | 0.56446 | 0.56446 | 0.0 | 0.09 Other | | 0.05129 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288316 ave 288316 max 288316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288316 Ave neighs/atom = 72.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.905011733031, Press = 0.14023430904334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -32805.979 -32805.979 -32947.54 -32947.54 273.85871 273.85871 47078.71 47078.71 -2834.557 -2834.557 59000 -32806.123 -32806.123 -32950.637 -32950.637 279.57194 279.57194 47043.013 47043.013 1762.156 1762.156 Loop time of 513.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.673 hours/ns, 1.947 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.12 | 513.12 | 513.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32582 | 0.32582 | 0.32582 | 0.0 | 0.06 Other | | 0.05469 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287288 ave 287288 max 287288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287288 Ave neighs/atom = 71.822 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.918383254675, Press = -0.851760161180468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -32806.123 -32806.123 -32950.637 -32950.637 279.57194 279.57194 47043.013 47043.013 1762.156 1762.156 60000 -32809.942 -32809.942 -32949.392 -32949.392 269.77551 269.77551 47054.925 47054.925 166.86121 166.86121 Loop time of 578.901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.806 hours/ns, 1.727 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 578.32 | 578.32 | 578.32 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1445 | 0.1445 | 0.1445 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37376 | 0.37376 | 0.37376 | 0.0 | 0.06 Other | | 0.06492 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288026 ave 288026 max 288026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288026 Ave neighs/atom = 72.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.944395618708, Press = 0.675930579599095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -32809.942 -32809.942 -32949.392 -32949.392 269.77551 269.77551 47054.925 47054.925 166.86121 166.86121 61000 -32807.903 -32807.903 -32950.311 -32950.311 275.49659 275.49659 47072.238 47072.238 -2301.5967 -2301.5967 Loop time of 579.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.923 hours/ns, 1.726 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 578.73 | 578.73 | 578.73 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18485 | 0.18485 | 0.18485 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35989 | 0.35989 | 0.35989 | 0.0 | 0.06 Other | | 0.04515 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287826 ave 287826 max 287826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287826 Ave neighs/atom = 71.9565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.967670797816, Press = -0.994704074967195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -32807.903 -32807.903 -32950.311 -32950.311 275.49659 275.49659 47072.238 47072.238 -2301.5967 -2301.5967 62000 -32811.474 -32811.474 -32950.894 -32950.894 269.71738 269.71738 47040.584 47040.584 1991.5425 1991.5425 Loop time of 546.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.158 ns/day, 151.726 hours/ns, 1.831 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 545.65 | 545.65 | 545.65 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.32444 | 0.32444 | 0.32444 | 0.0 | 0.06 Other | | 0.1049 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287730 ave 287730 max 287730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287730 Ave neighs/atom = 71.9325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.978495398545, Press = 0.211988175946841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -32811.474 -32811.474 -32950.894 -32950.894 269.71738 269.71738 47040.584 47040.584 1991.5425 1991.5425 63000 -32806.478 -32806.478 -32950.293 -32950.293 278.21951 278.21951 47070.202 47070.202 -1952.6892 -1952.6892 Loop time of 640.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.964 hours/ns, 1.561 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 639.96 | 639.96 | 639.96 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18365 | 0.18365 | 0.18365 | 0.0 | 0.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.48447 | 0.48447 | 0.48447 | 0.0 | 0.08 Other | | 0.04462 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288438 ave 288438 max 288438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288438 Ave neighs/atom = 72.1095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.965186514836, Press = -0.352159966407999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -32806.478 -32806.478 -32950.293 -32950.293 278.21951 278.21951 47070.202 47070.202 -1952.6892 -1952.6892 64000 -32809.973 -32809.973 -32951.915 -32951.915 274.59805 274.59805 47042.123 47042.123 1684.9946 1684.9946 Loop time of 650.809 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.780 hours/ns, 1.537 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.25 | 650.25 | 650.25 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20394 | 0.20394 | 0.20394 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28399 | 0.28399 | 0.28399 | 0.0 | 0.04 Other | | 0.07437 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287574 ave 287574 max 287574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287574 Ave neighs/atom = 71.8935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939659171352, Press = -0.208474713287635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -32809.973 -32809.973 -32951.915 -32951.915 274.59805 274.59805 47042.123 47042.123 1684.9946 1684.9946 65000 -32810.747 -32810.747 -32951.474 -32951.474 272.24747 272.24747 47064.434 47064.434 -1375.3642 -1375.3642 Loop time of 609.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 169.349 hours/ns, 1.640 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 609.13 | 609.13 | 609.13 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34479 | 0.34479 | 0.34479 | 0.0 | 0.06 Other | | 0.05459 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288356 ave 288356 max 288356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288356 Ave neighs/atom = 72.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.930977645286, Press = -0.0566016656065348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -32810.747 -32810.747 -32951.474 -32951.474 272.24747 272.24747 47064.434 47064.434 -1375.3642 -1375.3642 66000 -32807.074 -32807.074 -32948.821 -32948.821 274.21816 274.21816 47049.813 47049.813 991.86371 991.86371 Loop time of 612.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.162 hours/ns, 1.632 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.07 | 612.07 | 612.07 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14305 | 0.14305 | 0.14305 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.342 | 0.342 | 0.342 | 0.0 | 0.06 Other | | 0.02457 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287726 ave 287726 max 287726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287726 Ave neighs/atom = 71.9315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.926155771843, Press = -1.03109845638541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -32807.074 -32807.074 -32948.821 -32948.821 274.21816 274.21816 47049.813 47049.813 991.86371 991.86371 67000 -32808.159 -32808.159 -32948.465 -32948.465 271.43132 271.43132 47049.119 47049.119 1108.8832 1108.8832 Loop time of 605.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 168.229 hours/ns, 1.651 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 605.07 | 605.07 | 605.07 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14006 | 0.14006 | 0.14006 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35493 | 0.35493 | 0.35493 | 0.0 | 0.06 Other | | 0.06461 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287878 ave 287878 max 287878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287878 Ave neighs/atom = 71.9695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.956514017306, Press = 0.727083475005822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -32808.159 -32808.159 -32948.465 -32948.465 271.43132 271.43132 47049.119 47049.119 1108.8832 1108.8832 68000 -32803.507 -32803.507 -32949.121 -32949.121 281.69999 281.69999 47075.114 47075.114 -2484.082 -2484.082 Loop time of 556.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.155 ns/day, 154.528 hours/ns, 1.798 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 555.64 | 555.64 | 555.64 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18398 | 0.18398 | 0.18398 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41376 | 0.41376 | 0.41376 | 0.0 | 0.07 Other | | 0.06452 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288196 ave 288196 max 288196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288196 Ave neighs/atom = 72.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.96683891188, Press = -0.642576660820395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -32803.507 -32803.507 -32949.121 -32949.121 281.69999 281.69999 47075.114 47075.114 -2484.082 -2484.082 69000 -32810.799 -32810.799 -32951.47 -32951.47 272.13696 272.13696 47041.459 47041.459 1787.0876 1787.0876 Loop time of 481.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.634 hours/ns, 2.079 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 480.63 | 480.63 | 480.63 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18351 | 0.18351 | 0.18351 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22328 | 0.22328 | 0.22328 | 0.0 | 0.05 Other | | 0.04611 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286946 ave 286946 max 286946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286946 Ave neighs/atom = 71.7365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 47056.1884409446 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0