# 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 ${latticeconst_converted} lattice fcc 3.60738341510296 Lattice spacing in x,y,z = 3.60738 3.60738 3.60738 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.0738 36.0738 36.0738) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000338078 secs variable mass_converted equal 63.546*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 -32919.452 -32919.452 -33091.661 -33091.661 333.15 333.15 46943.656 46943.656 -1720.5082 -1720.5082 1000 -32738.651 -32738.651 -32913.775 -32913.775 338.78851 338.78851 47091.355 47091.355 364.92225 364.92225 Loop time of 491.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.657 hours/ns, 2.033 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.58 | 491.58 | 491.58 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14403 | 0.14403 | 0.14403 | 0.0 | 0.03 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.19886 | 0.19886 | 0.19886 | 0.0 | 0.04 Other | | 0.04461 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -32738.651 -32738.651 -32913.775 -32913.775 338.78851 338.78851 47091.355 47091.355 364.92225 364.92225 2000 -32746.304 -32746.304 -32918.716 -32918.716 333.54264 333.54264 47104.203 47104.203 -2067.9211 -2067.9211 Loop time of 389.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.236 hours/ns, 2.566 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.25 | 389.25 | 389.25 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14182 | 0.14182 | 0.14182 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23621 | 0.23621 | 0.23621 | 0.0 | 0.06 Other | | 0.02435 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283932 ave 283932 max 283932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283932 Ave neighs/atom = 70.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -32746.304 -32746.304 -32918.716 -32918.716 333.54264 333.54264 47104.203 47104.203 -2067.9211 -2067.9211 3000 -32748.56 -32748.56 -32912.218 -32912.218 316.60737 316.60737 47071.334 47071.334 3235.291 3235.291 Loop time of 408.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.337 hours/ns, 2.451 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.65 | 407.65 | 407.65 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081603 | 0.081603 | 0.081603 | 0.0 | 0.02 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.23637 | 0.23637 | 0.23637 | 0.0 | 0.06 Other | | 0.04443 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284542 ave 284542 max 284542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284542 Ave neighs/atom = 71.1355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -32748.56 -32748.56 -32912.218 -32912.218 316.60737 316.60737 47071.334 47071.334 3235.291 3235.291 4000 -32741.92 -32741.92 -32916.221 -32916.221 337.19587 337.19587 47097.942 47097.942 -829.53095 -829.53095 Loop time of 578.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.586 hours/ns, 1.730 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 577.66 | 577.66 | 577.66 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18356 | 0.18356 | 0.18356 | 0.0 | 0.03 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23784 | 0.23784 | 0.23784 | 0.0 | 0.04 Other | | 0.02461 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285254 ave 285254 max 285254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285254 Ave neighs/atom = 71.3135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -32741.92 -32741.92 -32916.221 -32916.221 337.19587 337.19587 47097.942 47097.942 -829.53095 -829.53095 5000 -32750.13 -32750.13 -32921.362 -32921.362 331.25948 331.25948 47122.391 47122.391 -4923.6713 -4923.6713 Loop time of 581.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.571 hours/ns, 1.719 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 581.02 | 581.02 | 581.02 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20215 | 0.20215 | 0.20215 | 0.0 | 0.03 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.38762 | 0.38762 | 0.38762 | 0.0 | 0.07 Other | | 0.04475 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283978 ave 283978 max 283978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283978 Ave neighs/atom = 70.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 329.475989877266, Press = -466.669923013178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -32750.13 -32750.13 -32921.362 -32921.362 331.25948 331.25948 47122.391 47122.391 -4923.6713 -4923.6713 6000 -32742.268 -32742.268 -32917.229 -32917.229 338.47298 338.47298 47088.509 47088.509 443.708 443.708 Loop time of 589.147 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.652 hours/ns, 1.697 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 588.47 | 588.47 | 588.47 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1529 | 0.1529 | 0.1529 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.40133 | 0.40133 | 0.40133 | 0.0 | 0.07 Other | | 0.1245 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283858 ave 283858 max 283858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283858 Ave neighs/atom = 70.9645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.91640556954, Press = -98.1208510122448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -32742.268 -32742.268 -32917.229 -32917.229 338.47298 338.47298 47088.509 47088.509 443.708 443.708 7000 -32747.711 -32747.711 -32920.394 -32920.394 334.06607 334.06607 47071.823 47071.823 2247.947 2247.947 Loop time of 594.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 165.049 hours/ns, 1.683 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 593.57 | 593.57 | 593.57 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20285 | 0.20285 | 0.20285 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38178 | 0.38178 | 0.38178 | 0.0 | 0.06 Other | | 0.02441 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285164 ave 285164 max 285164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285164 Ave neighs/atom = 71.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804835607698, Press = -14.535838756046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -32747.711 -32747.711 -32920.394 -32920.394 334.06607 334.06607 47071.823 47071.823 2247.947 2247.947 8000 -32752.091 -32752.091 -32921.016 -32921.016 326.79784 326.79784 47083.567 47083.567 484.17532 484.17532 Loop time of 671.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.605 hours/ns, 1.489 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 671.15 | 671.15 | 671.15 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22176 | 0.22176 | 0.22176 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34154 | 0.34154 | 0.34154 | 0.0 | 0.05 Other | | 0.06468 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285310 ave 285310 max 285310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285310 Ave neighs/atom = 71.3275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.808284019871, Press = -3.05368992603606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -32752.091 -32752.091 -32921.016 -32921.016 326.79784 326.79784 47083.567 47083.567 484.17532 484.17532 9000 -32744.402 -32744.402 -32916.573 -32916.573 333.07637 333.07637 47102.317 47102.317 -1508.952 -1508.952 Loop time of 650.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.816 hours/ns, 1.536 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.24 | 650.24 | 650.24 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18146 | 0.18146 | 0.18146 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46086 | 0.46086 | 0.46086 | 0.0 | 0.07 Other | | 0.05436 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285348 ave 285348 max 285348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285348 Ave neighs/atom = 71.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.361100276447, Press = -8.06996089350421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -32744.402 -32744.402 -32916.573 -32916.573 333.07637 333.07637 47102.317 47102.317 -1508.952 -1508.952 10000 -32751.212 -32751.212 -32922.064 -32922.064 330.52637 330.52637 47092.434 47092.434 -836.07963 -836.07963 Loop time of 640.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.020 hours/ns, 1.560 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 640.21 | 640.21 | 640.21 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18073 | 0.18073 | 0.18073 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40363 | 0.40363 | 0.40363 | 0.0 | 0.06 Other | | 0.08235 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284252 ave 284252 max 284252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284252 Ave neighs/atom = 71.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.205323405675, Press = -12.1164564195587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -32751.212 -32751.212 -32922.064 -32922.064 330.52637 330.52637 47092.434 47092.434 -836.07963 -836.07963 11000 -32747.749 -32747.749 -32921.387 -32921.387 335.91396 335.91396 47080.753 47080.753 930.95311 930.95311 Loop time of 644.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.982 hours/ns, 1.552 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 643.64 | 643.64 | 643.64 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2008 | 0.2008 | 0.2008 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4117 | 0.4117 | 0.4117 | 0.0 | 0.06 Other | | 0.08447 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284896 ave 284896 max 284896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284896 Ave neighs/atom = 71.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.37718678073, Press = -6.14800789619846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -32747.749 -32747.749 -32921.387 -32921.387 335.91396 335.91396 47080.753 47080.753 930.95311 930.95311 12000 -32740.246 -32740.246 -32913.87 -32913.87 335.88823 335.88823 47083.842 47083.842 1465.744 1465.744 Loop time of 721.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 200.534 hours/ns, 1.385 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 721.2 | 721.2 | 721.2 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18194 | 0.18194 | 0.18194 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.48302 | 0.48302 | 0.48302 | 0.0 | 0.07 Other | | 0.06037 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285486 ave 285486 max 285486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285486 Ave neighs/atom = 71.3715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.659975746219, Press = -2.78255953476676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -32740.246 -32740.246 -32913.87 -32913.87 335.88823 335.88823 47083.842 47083.842 1465.744 1465.744 13000 -32746.64 -32746.64 -32918.194 -32918.194 331.88276 331.88276 47112.857 47112.857 -3167.7241 -3167.7241 Loop time of 778.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 216.156 hours/ns, 1.285 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 777.39 | 777.39 | 777.39 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30107 | 0.30107 | 0.30107 | 0.0 | 0.04 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.35979 | 0.35979 | 0.35979 | 0.0 | 0.05 Other | | 0.1042 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284938 ave 284938 max 284938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284938 Ave neighs/atom = 71.2345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.990803005011, Press = -2.40767417557521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -32746.64 -32746.64 -32918.194 -32918.194 331.88276 331.88276 47112.857 47112.857 -3167.7241 -3167.7241 14000 -32742.792 -32742.792 -32918.7 -32918.7 340.30519 340.30519 47104.669 47104.669 -1991.7202 -1991.7202 Loop time of 772.951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.112 ns/day, 214.709 hours/ns, 1.294 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 772.22 | 772.22 | 772.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30068 | 0.30068 | 0.30068 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36074 | 0.36074 | 0.36074 | 0.0 | 0.05 Other | | 0.06587 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284088 ave 284088 max 284088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284088 Ave neighs/atom = 71.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.013747828169, Press = -9.52534446291534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -32742.792 -32742.792 -32918.7 -32918.7 340.30519 340.30519 47104.669 47104.669 -1991.7202 -1991.7202 15000 -32746.048 -32746.048 -32917.649 -32917.649 331.97489 331.97489 47063.891 47063.891 3716.0172 3716.0172 Loop time of 735.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 204.408 hours/ns, 1.359 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 735.21 | 735.21 | 735.21 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18083 | 0.18083 | 0.18083 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3881 | 0.3881 | 0.3881 | 0.0 | 0.05 Other | | 0.08452 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284626 ave 284626 max 284626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284626 Ave neighs/atom = 71.1565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.018693646781, Press = -6.15062168896118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -32746.048 -32746.048 -32917.649 -32917.649 331.97489 331.97489 47063.891 47063.891 3716.0172 3716.0172 16000 -32739.434 -32739.434 -32916.557 -32916.557 342.65634 342.65634 47073.725 47073.725 2584.927 2584.927 Loop time of 668.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.588 hours/ns, 1.497 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 667.5 | 667.5 | 667.5 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24092 | 0.24092 | 0.24092 | 0.0 | 0.04 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.27933 | 0.27933 | 0.27933 | 0.0 | 0.04 Other | | 0.09421 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285568 ave 285568 max 285568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285568 Ave neighs/atom = 71.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238713225739, Press = 1.63271808768861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -32739.434 -32739.434 -32916.557 -32916.557 342.65634 342.65634 47073.725 47073.725 2584.927 2584.927 17000 -32744.181 -32744.181 -32917.147 -32917.147 334.61528 334.61528 47118.41 47118.41 -3773.523 -3773.523 Loop time of 629.686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 174.913 hours/ns, 1.588 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 629.12 | 629.12 | 629.12 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22101 | 0.22101 | 0.22101 | 0.0 | 0.04 Output | 0.020083 | 0.020083 | 0.020083 | 0.0 | 0.00 Modify | 0.27924 | 0.27924 | 0.27924 | 0.0 | 0.04 Other | | 0.04412 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285218 ave 285218 max 285218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285218 Ave neighs/atom = 71.3045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203662755676, Press = -0.636308303369294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -32744.181 -32744.181 -32917.147 -32917.147 334.61528 334.61528 47118.41 47118.41 -3773.523 -3773.523 18000 -32752.167 -32752.167 -32925.276 -32925.276 334.89093 334.89093 47093.76 47093.76 -1406.6517 -1406.6517 Loop time of 595.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 165.397 hours/ns, 1.679 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 594.77 | 594.77 | 594.77 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16159 | 0.16159 | 0.16159 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43143 | 0.43143 | 0.43143 | 0.0 | 0.07 Other | | 0.06438 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284148 ave 284148 max 284148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284148 Ave neighs/atom = 71.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.082352057784, Press = -5.24157598055765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -32752.167 -32752.167 -32925.276 -32925.276 334.89093 334.89093 47093.76 47093.76 -1406.6517 -1406.6517 19000 -32743.459 -32743.459 -32917.376 -32917.376 336.45484 336.45484 47091.624 47091.624 -46.488386 -46.488386 Loop time of 598.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.344 hours/ns, 1.670 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 598.22 | 598.22 | 598.22 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22159 | 0.22159 | 0.22159 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37203 | 0.37203 | 0.37203 | 0.0 | 0.06 Other | | 0.0246 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285166 ave 285166 max 285166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285166 Ave neighs/atom = 71.2915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.007230584406, Press = -3.22281788255061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -32743.459 -32743.459 -32917.376 -32917.376 336.45484 336.45484 47091.624 47091.624 -46.488386 -46.488386 20000 -32749.987 -32749.987 -32921.48 -32921.48 331.76506 331.76506 47086.757 47086.757 -0.21239784 -0.21239784 Loop time of 646.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.674 hours/ns, 1.546 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 646.18 | 646.18 | 646.18 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23088 | 0.23088 | 0.23088 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32039 | 0.32039 | 0.32039 | 0.0 | 0.05 Other | | 0.09425 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285094 ave 285094 max 285094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285094 Ave neighs/atom = 71.2735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.88613296275, Press = -3.17062214350307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -32749.987 -32749.987 -32921.48 -32921.48 331.76506 331.76506 47086.757 47086.757 -0.21239784 -0.21239784 21000 -32743.55 -32743.55 -32915.952 -32915.952 333.5245 333.5245 47091.717 47091.717 52.229828 52.229828 Loop time of 591.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.444 hours/ns, 1.689 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 591.45 | 591.45 | 591.45 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19248 | 0.19248 | 0.19248 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28758 | 0.28758 | 0.28758 | 0.0 | 0.05 Other | | 0.06454 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284966 ave 284966 max 284966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284966 Ave neighs/atom = 71.2415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.793277343106, Press = -3.2107511911133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -32743.55 -32743.55 -32915.952 -32915.952 333.5245 333.5245 47091.717 47091.717 52.229828 52.229828 22000 -32745.38 -32745.38 -32918.273 -32918.273 334.47302 334.47302 47068.652 47068.652 2971.1354 2971.1354 Loop time of 688.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.287 hours/ns, 1.452 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 688.06 | 688.06 | 688.06 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18181 | 0.18181 | 0.18181 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32274 | 0.32274 | 0.32274 | 0.0 | 0.05 Other | | 0.06436 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285024 ave 285024 max 285024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285024 Ave neighs/atom = 71.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.755593214147, Press = -2.34392270878457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -32745.38 -32745.38 -32918.273 -32918.273 334.47302 334.47302 47068.652 47068.652 2971.1354 2971.1354 23000 -32746.918 -32746.918 -32919.47 -32919.47 333.81343 333.81343 47082.339 47082.339 923.1908 923.1908 Loop time of 690.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.768 hours/ns, 1.449 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 689.5 | 689.5 | 689.5 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22131 | 0.22131 | 0.22131 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55234 | 0.55234 | 0.55234 | 0.0 | 0.08 Other | | 0.09464 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285646 ave 285646 max 285646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285646 Ave neighs/atom = 71.4115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895692167344, Press = 1.88096479573852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -32746.918 -32746.918 -32919.47 -32919.47 333.81343 333.81343 47082.339 47082.339 923.1908 923.1908 24000 -32740.416 -32740.416 -32914.017 -32914.017 335.84202 335.84202 47123.21 47123.21 -4023.5857 -4023.5857 Loop time of 536.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.161 ns/day, 149.093 hours/ns, 1.863 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 536.19 | 536.19 | 536.19 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17196 | 0.17196 | 0.17196 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32358 | 0.32358 | 0.32358 | 0.0 | 0.06 Other | | 0.04454 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285548 ave 285548 max 285548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285548 Ave neighs/atom = 71.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.96294194274, Press = -1.41645518030973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -32740.416 -32740.416 -32914.017 -32914.017 335.84202 335.84202 47123.21 47123.21 -4023.5857 -4023.5857 25000 -32746.677 -32746.677 -32918.209 -32918.209 331.84128 331.84128 47094.872 47094.872 -672.28899 -672.28899 Loop time of 647.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.742 hours/ns, 1.545 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 646.48 | 646.48 | 646.48 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20301 | 0.20301 | 0.20301 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32269 | 0.32269 | 0.32269 | 0.0 | 0.05 Other | | 0.06293 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283836 ave 283836 max 283836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283836 Ave neighs/atom = 70.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.015352174813, Press = -3.45649289818772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -32746.677 -32746.677 -32918.209 -32918.209 331.84128 331.84128 47094.872 47094.872 -672.28899 -672.28899 26000 -32752.839 -32752.839 -32921.129 -32921.129 325.56747 325.56747 47078.234 47078.234 1189.0782 1189.0782 Loop time of 734.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 204.069 hours/ns, 1.361 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 733.8 | 733.8 | 733.8 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30428 | 0.30428 | 0.30428 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4834 | 0.4834 | 0.4834 | 0.0 | 0.07 Other | | 0.06463 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284826 ave 284826 max 284826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284826 Ave neighs/atom = 71.2065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.987839668839, Press = -2.32533535172721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -32752.839 -32752.839 -32921.129 -32921.129 325.56747 325.56747 47078.234 47078.234 1189.0782 1189.0782 27000 -32745.235 -32745.235 -32917.737 -32917.737 333.71706 333.71706 47085.086 47085.086 765.6558 765.6558 Loop time of 843.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.102 ns/day, 234.198 hours/ns, 1.186 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 842.31 | 842.31 | 842.31 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27396 | 0.27396 | 0.27396 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43492 | 0.43492 | 0.43492 | 0.0 | 0.05 Other | | 0.09521 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285176 ave 285176 max 285176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285176 Ave neighs/atom = 71.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916219186435, Press = -0.923091556532354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -32745.235 -32745.235 -32917.737 -32917.737 333.71706 333.71706 47085.086 47085.086 765.6558 765.6558 28000 -32751.864 -32751.864 -32921.163 -32921.163 327.52153 327.52153 47096.92 47096.92 -1419.8393 -1419.8393 Loop time of 784.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.110 ns/day, 217.899 hours/ns, 1.275 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 783.74 | 783.74 | 783.74 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24306 | 0.24306 | 0.24306 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39384 | 0.39384 | 0.39384 | 0.0 | 0.05 Other | | 0.06515 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284784 ave 284784 max 284784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284784 Ave neighs/atom = 71.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879034421966, Press = -1.00565916888568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -32751.864 -32751.864 -32921.163 -32921.163 327.52153 327.52153 47096.92 47096.92 -1419.8393 -1419.8393 29000 -32744.874 -32744.874 -32919.663 -32919.663 338.13986 338.13986 47102.306 47102.306 -1822.1544 -1822.1544 Loop time of 709.705 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 197.140 hours/ns, 1.409 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 708.92 | 708.92 | 708.92 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25986 | 0.25986 | 0.25986 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38296 | 0.38296 | 0.38296 | 0.0 | 0.05 Other | | 0.1447 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284864 ave 284864 max 284864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284864 Ave neighs/atom = 71.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.845002804097, Press = -3.11508268777335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -32744.874 -32744.874 -32919.663 -32919.663 338.13986 338.13986 47102.306 47102.306 -1822.1544 -1822.1544 30000 -32746.198 -32746.198 -32918.044 -32918.044 332.44854 332.44854 47074.787 47074.787 2181.6999 2181.6999 Loop time of 698.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.124 ns/day, 194.072 hours/ns, 1.431 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 698.08 | 698.08 | 698.08 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18312 | 0.18312 | 0.18312 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28557 | 0.28557 | 0.28557 | 0.0 | 0.04 Other | | 0.105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284714 ave 284714 max 284714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284714 Ave neighs/atom = 71.1785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847995692088, Press = -2.29753787989556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -32746.198 -32746.198 -32918.044 -32918.044 332.44854 332.44854 47074.787 47074.787 2181.6999 2181.6999 31000 -32740.71 -32740.71 -32914.453 -32914.453 336.11651 336.11651 47076.208 47076.208 2486.6909 2486.6909 Loop time of 673.274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.020 hours/ns, 1.485 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 672.59 | 672.59 | 672.59 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27259 | 0.27259 | 0.27259 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34344 | 0.34344 | 0.34344 | 0.0 | 0.05 Other | | 0.06495 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285756 ave 285756 max 285756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285756 Ave neighs/atom = 71.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911660994223, Press = 0.531323706499685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -32740.71 -32740.71 -32914.453 -32914.453 336.11651 336.11651 47076.208 47076.208 2486.6909 2486.6909 32000 -32746.364 -32746.364 -32918.367 -32918.367 332.75063 332.75063 47120.683 47120.683 -4262.681 -4262.681 Loop time of 618.782 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.884 hours/ns, 1.616 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 618.4 | 618.4 | 618.4 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12306 | 0.12306 | 0.12306 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19397 | 0.19397 | 0.19397 | 0.0 | 0.03 Other | | 0.06461 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285022 ave 285022 max 285022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285022 Ave neighs/atom = 71.2555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906161800369, Press = 0.431114321545234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -32746.364 -32746.364 -32918.367 -32918.367 332.75063 332.75063 47120.683 47120.683 -4262.681 -4262.681 33000 -32748.103 -32748.103 -32918.886 -32918.886 330.39031 330.39031 47107.174 47107.174 -2458.4168 -2458.4168 Loop time of 590.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.032 hours/ns, 1.693 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 589.93 | 589.93 | 589.93 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23261 | 0.23261 | 0.23261 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31179 | 0.31179 | 0.31179 | 0.0 | 0.05 Other | | 0.04463 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284248 ave 284248 max 284248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284248 Ave neighs/atom = 71.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905881154711, Press = -2.75138098725392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -32748.103 -32748.103 -32918.886 -32918.886 330.39031 330.39031 47107.174 47107.174 -2458.4168 -2458.4168 34000 -32743.456 -32743.456 -32917.605 -32917.605 336.90234 336.90234 47087.11 47087.11 536.93261 536.93261 Loop time of 515.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 143.172 hours/ns, 1.940 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.82 | 514.82 | 514.82 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17003 | 0.17003 | 0.17003 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.38613 | 0.38613 | 0.38613 | 0.0 | 0.07 Other | | 0.04456 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284250 ave 284250 max 284250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284250 Ave neighs/atom = 71.0625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840023646263, Press = -1.63731175320448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -32743.456 -32743.456 -32917.605 -32917.605 336.90234 336.90234 47087.11 47087.11 536.93261 536.93261 35000 -32749.863 -32749.863 -32919.614 -32919.614 328.39416 328.39416 47084.257 47084.257 570.4007 570.4007 Loop time of 528.386 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.774 hours/ns, 1.893 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.8 | 527.8 | 527.8 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16291 | 0.16291 | 0.16291 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36331 | 0.36331 | 0.36331 | 0.0 | 0.07 Other | | 0.05497 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285016 ave 285016 max 285016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285016 Ave neighs/atom = 71.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.821034676034, Press = -1.4148410399148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -32749.863 -32749.863 -32919.614 -32919.614 328.39416 328.39416 47084.257 47084.257 570.4007 570.4007 36000 -32741.637 -32741.637 -32913.497 -32913.497 332.4756 332.4756 47090.983 47090.983 466.08076 466.08076 Loop time of 642.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.601 hours/ns, 1.555 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 642.37 | 642.37 | 642.37 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14296 | 0.14296 | 0.14296 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37709 | 0.37709 | 0.37709 | 0.0 | 0.06 Other | | 0.07465 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285250 ave 285250 max 285250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285250 Ave neighs/atom = 71.3125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.831632187057, Press = -1.33954368255483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -32741.637 -32741.637 -32913.497 -32913.497 332.4756 332.4756 47090.983 47090.983 466.08076 466.08076 37000 -32743.724 -32743.724 -32917.796 -32917.796 336.7546 336.7546 47091.308 47091.308 -38.471776 -38.471776 Loop time of 651.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.995 hours/ns, 1.535 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.72 | 650.72 | 650.72 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28367 | 0.28367 | 0.28367 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45367 | 0.45367 | 0.45367 | 0.0 | 0.07 Other | | 0.125 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284690 ave 284690 max 284690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284690 Ave neighs/atom = 71.1725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814917092983, Press = -1.21861163544327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -32743.724 -32743.724 -32917.796 -32917.796 336.7546 336.7546 47091.308 47091.308 -38.471776 -38.471776 38000 -32748.403 -32748.403 -32921.066 -32921.066 334.02984 334.02984 47097.354 47097.354 -1346.0482 -1346.0482 Loop time of 544.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 151.293 hours/ns, 1.836 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 544.1 | 544.1 | 544.1 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17233 | 0.17233 | 0.17233 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34348 | 0.34348 | 0.34348 | 0.0 | 0.06 Other | | 0.04461 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285110 ave 285110 max 285110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285110 Ave neighs/atom = 71.2775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798312970953, Press = -0.652138309903586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -32748.403 -32748.403 -32921.066 -32921.066 334.02984 334.02984 47097.354 47097.354 -1346.0482 -1346.0482 39000 -32745.412 -32745.412 -32916.414 -32916.414 330.81508 330.81508 47111.542 47111.542 -2743.3115 -2743.3115 Loop time of 501.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.171 hours/ns, 1.996 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 500.61 | 500.61 | 500.61 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17247 | 0.17247 | 0.17247 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18498 | 0.18498 | 0.18498 | 0.0 | 0.04 Other | | 0.0448 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285268 ave 285268 max 285268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285268 Ave neighs/atom = 71.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797900132597, Press = -1.60296256874436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -32745.412 -32745.412 -32916.414 -32916.414 330.81508 330.81508 47111.542 47111.542 -2743.3115 -2743.3115 40000 -32745.662 -32745.662 -32920.887 -32920.887 338.98412 338.98412 47093.254 47093.254 -719.35141 -719.35141 Loop time of 660.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.527 hours/ns, 1.514 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 660.05 | 660.05 | 660.05 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23604 | 0.23604 | 0.23604 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36503 | 0.36503 | 0.36503 | 0.0 | 0.06 Other | | 0.04459 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284236 ave 284236 max 284236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284236 Ave neighs/atom = 71.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.846199821679, Press = -3.02381758872687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -32745.662 -32745.662 -32920.887 -32920.887 338.98412 338.98412 47093.254 47093.254 -719.35141 -719.35141 41000 -32742.585 -32742.585 -32920.376 -32920.376 343.94896 343.94896 47055.501 47055.501 4673.1075 4673.1075 Loop time of 793.393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 220.387 hours/ns, 1.260 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 792.59 | 792.59 | 792.59 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30532 | 0.30532 | 0.30532 | 0.0 | 0.04 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.4439 | 0.4439 | 0.4439 | 0.0 | 0.06 Other | | 0.05458 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285344 ave 285344 max 285344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285344 Ave neighs/atom = 71.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.861450681902, Press = -0.809293534618943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -32742.585 -32742.585 -32920.376 -32920.376 343.94896 343.94896 47055.501 47055.501 4673.1075 4673.1075 42000 -32747.237 -32747.237 -32919.015 -32919.015 332.31502 332.31502 47091.235 47091.235 -239.17769 -239.17769 Loop time of 739.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.321 hours/ns, 1.353 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 738.45 | 738.45 | 738.45 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10141 | 0.10141 | 0.10141 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56124 | 0.56124 | 0.56124 | 0.0 | 0.08 Other | | 0.04459 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286116 ave 286116 max 286116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286116 Ave neighs/atom = 71.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928232830974, Press = -0.0717378302034826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -32747.237 -32747.237 -32919.015 -32919.015 332.31502 332.31502 47091.235 47091.235 -239.17769 -239.17769 43000 -32743.254 -32743.254 -32917.994 -32917.994 338.04744 338.04744 47095.883 47095.883 -703.83637 -703.83637 Loop time of 660.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.589 hours/ns, 1.513 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 660.25 | 660.25 | 660.25 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23902 | 0.23902 | 0.23902 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34539 | 0.34539 | 0.34539 | 0.0 | 0.05 Other | | 0.08513 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285038 ave 285038 max 285038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285038 Ave neighs/atom = 71.2595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920751086026, Press = -1.10562439019166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -32743.254 -32743.254 -32917.994 -32917.994 338.04744 338.04744 47095.883 47095.883 -703.83637 -703.83637 44000 -32749.359 -32749.359 -32921.316 -32921.316 332.66267 332.66267 47082.277 47082.277 669.7836 669.7836 Loop time of 597.602 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 166.000 hours/ns, 1.673 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 597.15 | 597.15 | 597.15 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1433 | 0.1433 | 0.1433 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28375 | 0.28375 | 0.28375 | 0.0 | 0.05 Other | | 0.02495 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285166 ave 285166 max 285166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285166 Ave neighs/atom = 71.2915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.922265736174, Press = -1.45545302277243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -32749.359 -32749.359 -32921.316 -32921.316 332.66267 332.66267 47082.277 47082.277 669.7836 669.7836 45000 -32744.186 -32744.186 -32917.025 -32917.025 334.36802 334.36802 47075.866 47075.866 2158.8492 2158.8492 Loop time of 662.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 183.947 hours/ns, 1.510 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 661.35 | 661.35 | 661.35 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20376 | 0.20376 | 0.20376 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.59294 | 0.59294 | 0.59294 | 0.0 | 0.09 Other | | 0.06495 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285144 ave 285144 max 285144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285144 Ave neighs/atom = 71.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927592878097, Press = -0.427960571350442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -32744.186 -32744.186 -32917.025 -32917.025 334.36802 334.36802 47075.866 47075.866 2158.8492 2158.8492 46000 -32747.405 -32747.405 -32918.98 -32918.98 331.92409 331.92409 47104.915 47104.915 -2175.9811 -2175.9811 Loop time of 666.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 185.021 hours/ns, 1.501 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 665.42 | 665.42 | 665.42 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17202 | 0.17202 | 0.17202 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4619 | 0.4619 | 0.4619 | 0.0 | 0.07 Other | | 0.0245 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285438 ave 285438 max 285438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285438 Ave neighs/atom = 71.3595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89939110465, Press = -0.0417628968602533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -32747.405 -32747.405 -32918.98 -32918.98 331.92409 331.92409 47104.915 47104.915 -2175.9811 -2175.9811 47000 -32740.828 -32740.828 -32914.435 -32914.435 335.85436 335.85436 47130.545 47130.545 -5105.343 -5105.343 Loop time of 642.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.338 hours/ns, 1.558 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 641.38 | 641.38 | 641.38 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1824 | 0.1824 | 0.1824 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41165 | 0.41165 | 0.41165 | 0.0 | 0.06 Other | | 0.04459 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284538 ave 284538 max 284538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284538 Ave neighs/atom = 71.1345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927658530141, Press = -2.06871349027487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -32740.828 -32740.828 -32914.435 -32914.435 335.85436 335.85436 47130.545 47130.545 -5105.343 -5105.343 48000 -32746.489 -32746.489 -32917.208 -32917.208 330.26659 330.26659 47080.229 47080.229 1464.1808 1464.1808 Loop time of 644.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.083 hours/ns, 1.551 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 644.04 | 644.04 | 644.04 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13904 | 0.13904 | 0.13904 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43942 | 0.43942 | 0.43942 | 0.0 | 0.07 Other | | 0.08451 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283546 ave 283546 max 283546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283546 Ave neighs/atom = 70.8865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.960634915407, Press = -1.9868653091991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -32746.489 -32746.489 -32917.208 -32917.208 330.26659 330.26659 47080.229 47080.229 1464.1808 1464.1808 49000 -32747.702 -32747.702 -32919.647 -32919.647 332.63875 332.63875 47077.431 47077.431 1569.2225 1569.2225 Loop time of 651.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.873 hours/ns, 1.536 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.49 | 650.49 | 650.49 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20207 | 0.20207 | 0.20207 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38806 | 0.38806 | 0.38806 | 0.0 | 0.06 Other | | 0.06477 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285320 ave 285320 max 285320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285320 Ave neighs/atom = 71.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.961973847561, Press = -0.818353281915215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -32747.702 -32747.702 -32919.647 -32919.647 332.63875 332.63875 47077.431 47077.431 1569.2225 1569.2225 50000 -32743.632 -32743.632 -32916.12 -32916.12 333.68971 333.68971 47091.828 47091.828 -1.9331581 -1.9331581 Loop time of 760.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 211.224 hours/ns, 1.315 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 759.8 | 759.8 | 759.8 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26204 | 0.26204 | 0.26204 | 0.0 | 0.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.3206 | 0.3206 | 0.3206 | 0.0 | 0.04 Other | | 0.02423 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285318 ave 285318 max 285318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285318 Ave neighs/atom = 71.3295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917422776065, Press = -0.430275389453467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -32743.632 -32743.632 -32916.12 -32916.12 333.68971 333.68971 47091.828 47091.828 -1.9331581 -1.9331581 51000 -32746.269 -32746.269 -32919.569 -32919.569 335.26042 335.26042 47111.09 47111.09 -3077.5181 -3077.5181 Loop time of 740.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.766 hours/ns, 1.350 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 739.96 | 739.96 | 739.96 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24738 | 0.24738 | 0.24738 | 0.0 | 0.03 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.48895 | 0.48895 | 0.48895 | 0.0 | 0.07 Other | | 0.06422 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284676 ave 284676 max 284676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284676 Ave neighs/atom = 71.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.914903877543, Press = -1.46436684098258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -32746.269 -32746.269 -32919.569 -32919.569 335.26042 335.26042 47111.09 47111.09 -3077.5181 -3077.5181 52000 -32745.301 -32745.301 -32918.577 -32918.577 335.21596 335.21596 47075.84 47075.84 1948.45 1948.45 Loop time of 660.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.542 hours/ns, 1.513 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 660.08 | 660.08 | 660.08 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16196 | 0.16196 | 0.16196 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.44549 | 0.44549 | 0.44549 | 0.0 | 0.07 Other | | 0.06457 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284416 ave 284416 max 284416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284416 Ave neighs/atom = 71.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.971820650149, Press = -2.36576104865841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -32745.301 -32745.301 -32918.577 -32918.577 335.21596 335.21596 47075.84 47075.84 1948.45 1948.45 53000 -32745.527 -32745.527 -32920.43 -32920.43 338.36207 338.36207 47054.453 47054.453 4723.0526 4723.0526 Loop time of 694.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.124 ns/day, 192.798 hours/ns, 1.441 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 693.44 | 693.44 | 693.44 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23291 | 0.23291 | 0.23291 | 0.0 | 0.03 Output | 0.020083 | 0.020083 | 0.020083 | 0.0 | 0.00 Modify | 0.336 | 0.336 | 0.336 | 0.0 | 0.05 Other | | 0.04717 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285270 ave 285270 max 285270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285270 Ave neighs/atom = 71.3175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 47090.0625370014 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0