# 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 ${latticeconst_converted} lattice fcc 3.60738341510296 Lattice spacing in x,y,z = 3.60738 3.60738 3.60738 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.0738 36.0738 36.0738) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000519991 secs variable mass_converted equal 63.546*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 -32960.805 -32960.805 -33091.661 -33091.661 253.15 253.15 46943.656 46943.656 -2661.4185 -2661.4185 1000 -32823.69 -32823.69 -32958.081 -32958.081 259.98905 259.98905 47017.24 47017.24 4138.6958 4138.6958 Loop time of 491.303 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.473 hours/ns, 2.035 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.77 | 490.77 | 490.77 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14497 | 0.14497 | 0.14497 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31945 | 0.31945 | 0.31945 | 0.0 | 0.07 Other | | 0.06521 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -32823.69 -32823.69 -32958.081 -32958.081 259.98905 259.98905 47017.24 47017.24 4138.6958 4138.6958 2000 -32829.367 -32829.367 -32960.029 -32960.029 252.77484 252.77484 47028.923 47028.923 2213.7342 2213.7342 Loop time of 388.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.828 hours/ns, 2.576 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.84 | 387.84 | 387.84 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1417 | 0.1417 | 0.1417 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.17606 | 0.17606 | 0.17606 | 0.0 | 0.05 Other | | 0.02451 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288886 ave 288886 max 288886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288886 Ave neighs/atom = 72.2215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -32829.367 -32829.367 -32960.029 -32960.029 252.77484 252.77484 47028.923 47028.923 2213.7342 2213.7342 3000 -32831.226 -32831.226 -32957.827 -32957.827 244.91859 244.91859 47037.459 47037.459 1270.8507 1270.8507 Loop time of 384.152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.709 hours/ns, 2.603 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.81 | 383.81 | 383.81 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.19585 | 0.19585 | 0.19585 | 0.0 | 0.05 Other | | 0.04456 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289554 ave 289554 max 289554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289554 Ave neighs/atom = 72.3885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -32831.226 -32831.226 -32957.827 -32957.827 244.91859 244.91859 47037.459 47037.459 1270.8507 1270.8507 4000 -32826.107 -32826.107 -32953.411 -32953.411 246.27705 246.27705 47034.673 47034.673 2169.6503 2169.6503 Loop time of 581.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 161.654 hours/ns, 1.718 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 581.41 | 581.41 | 581.41 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22158 | 0.22158 | 0.22158 | 0.0 | 0.04 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27567 | 0.27567 | 0.27567 | 0.0 | 0.05 Other | | 0.04426 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289234 ave 289234 max 289234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289234 Ave neighs/atom = 72.3085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -32826.107 -32826.107 -32953.411 -32953.411 246.27705 246.27705 47034.673 47034.673 2169.6503 2169.6503 5000 -32832.374 -32832.374 -32961.92 -32961.92 250.61527 250.61527 47047.418 47047.418 -613.98068 -613.98068 Loop time of 586.866 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.018 hours/ns, 1.704 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 586.32 | 586.32 | 586.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22103 | 0.22103 | 0.22103 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23698 | 0.23698 | 0.23698 | 0.0 | 0.04 Other | | 0.08446 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288564 ave 288564 max 288564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288564 Ave neighs/atom = 72.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 250.84021651713, Press = -974.057597515214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -32832.374 -32832.374 -32961.92 -32961.92 250.61527 250.61527 47047.418 47047.418 -613.98068 -613.98068 6000 -32826.41 -32826.41 -32959.934 -32959.934 258.31293 258.31293 47062.314 47062.314 -2304.3146 -2304.3146 Loop time of 590.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.143 hours/ns, 1.692 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 590.21 | 590.21 | 590.21 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28061 | 0.28061 | 0.28061 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36179 | 0.36179 | 0.36179 | 0.0 | 0.06 Other | | 0.06444 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289032 ave 289032 max 289032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289032 Ave neighs/atom = 72.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.047440907564, Press = -33.8264181086033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -32826.41 -32826.41 -32959.934 -32959.934 258.31293 258.31293 47062.314 47062.314 -2304.3146 -2304.3146 7000 -32830.287 -32830.287 -32961.741 -32961.741 254.30718 254.30718 47056.037 47056.037 -1749.7359 -1749.7359 Loop time of 584.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.457 hours/ns, 1.710 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 584.31 | 584.31 | 584.31 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18623 | 0.18623 | 0.18623 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30345 | 0.30345 | 0.30345 | 0.0 | 0.05 Other | | 0.04449 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289062 ave 289062 max 289062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289062 Ave neighs/atom = 72.2655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919162243142, Press = -15.6894251278859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -32830.287 -32830.287 -32961.741 -32961.741 254.30718 254.30718 47056.037 47056.037 -1749.7359 -1749.7359 8000 -32831.836 -32831.836 -32961.533 -32961.533 250.90815 250.90815 47057.302 47057.302 -1933.2293 -1933.2293 Loop time of 671.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.447 hours/ns, 1.490 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.47 | 670.47 | 670.47 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24157 | 0.24157 | 0.24157 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41424 | 0.41424 | 0.41424 | 0.0 | 0.06 Other | | 0.08448 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288794 ave 288794 max 288794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288794 Ave neighs/atom = 72.1985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.954334882475, Press = -7.84525922330582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -32831.836 -32831.836 -32961.533 -32961.533 250.90815 250.90815 47057.302 47057.302 -1933.2293 -1933.2293 9000 -32827.412 -32827.412 -32960.459 -32960.459 257.38869 257.38869 47057.796 47057.796 -1775.3913 -1775.3913 Loop time of 645.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.276 hours/ns, 1.549 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 644.83 | 644.83 | 644.83 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2035 | 0.2035 | 0.2035 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30124 | 0.30124 | 0.30124 | 0.0 | 0.05 Other | | 0.06427 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288596 ave 288596 max 288596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288596 Ave neighs/atom = 72.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.579797383745, Press = -0.742815488609484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -32827.412 -32827.412 -32960.459 -32960.459 257.38869 257.38869 47057.796 47057.796 -1775.3913 -1775.3913 10000 -32832.914 -32832.914 -32958.044 -32958.044 242.07186 242.07186 47045.795 47045.795 8.3517887 8.3517887 Loop time of 640.601 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.945 hours/ns, 1.561 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 639.87 | 639.87 | 639.87 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22128 | 0.22128 | 0.22128 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44227 | 0.44227 | 0.44227 | 0.0 | 0.07 Other | | 0.06438 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288730 ave 288730 max 288730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288730 Ave neighs/atom = 72.1825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.604176139487, Press = 3.72814693666652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -32832.914 -32832.914 -32958.044 -32958.044 242.07186 242.07186 47045.795 47045.795 8.3517887 8.3517887 11000 -32828.219 -32828.219 -32958.969 -32958.969 252.94368 252.94368 47042.286 47042.286 520.48957 520.48957 Loop time of 638.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.308 hours/ns, 1.567 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 637.73 | 637.73 | 637.73 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39885 | 0.39885 | 0.39885 | 0.0 | 0.06 Other | | 0.06433 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288518 ave 288518 max 288518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288518 Ave neighs/atom = 72.1295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.472625189143, Press = 6.71279806292156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -32828.219 -32828.219 -32958.969 -32958.969 252.94368 252.94368 47042.286 47042.286 520.48957 520.48957 12000 -32833.301 -32833.301 -32962.422 -32962.422 249.79332 249.79332 47021.624 47021.624 2923.4228 2923.4228 Loop time of 722.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 200.676 hours/ns, 1.384 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 721.63 | 721.63 | 721.63 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22131 | 0.22131 | 0.22131 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49939 | 0.49939 | 0.49939 | 0.0 | 0.07 Other | | 0.08444 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288944 ave 288944 max 288944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288944 Ave neighs/atom = 72.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.376913603528, Press = 4.09823854706055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -32833.301 -32833.301 -32962.422 -32962.422 249.79332 249.79332 47021.624 47021.624 2923.4228 2923.4228 13000 -32827.429 -32827.429 -32958.846 -32958.846 254.23583 254.23583 47024.642 47024.642 3022.6001 3022.6001 Loop time of 779.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 216.539 hours/ns, 1.283 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 778.59 | 778.59 | 778.59 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44183 | 0.44183 | 0.44183 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38001 | 0.38001 | 0.38001 | 0.0 | 0.05 Other | | 0.1243 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289766 ave 289766 max 289766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289766 Ave neighs/atom = 72.4415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.376851832653, Press = 2.06931207381886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -32827.429 -32827.429 -32958.846 -32958.846 254.23583 254.23583 47024.642 47024.642 3022.6001 3022.6001 14000 -32831.094 -32831.094 -32958.228 -32958.228 245.94765 245.94765 47023.755 47023.755 3105.4241 3105.4241 Loop time of 767.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 213.082 hours/ns, 1.304 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 766.37 | 766.37 | 766.37 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29222 | 0.29222 | 0.29222 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3537 | 0.3537 | 0.3537 | 0.0 | 0.05 Other | | 0.08419 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289554 ave 289554 max 289554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289554 Ave neighs/atom = 72.3885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.358682276661, Press = -1.88766665861689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -32831.094 -32831.094 -32958.228 -32958.228 245.94765 245.94765 47023.755 47023.755 3105.4241 3105.4241 15000 -32833.135 -32833.135 -32963.216 -32963.216 251.64954 251.64954 47038.831 47038.831 435.8888 435.8888 Loop time of 742.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.243 hours/ns, 1.347 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 741.68 | 741.68 | 741.68 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30101 | 0.30101 | 0.30101 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46922 | 0.46922 | 0.46922 | 0.0 | 0.06 Other | | 0.02418 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289474 ave 289474 max 289474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289474 Ave neighs/atom = 72.3685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.438695295467, Press = -2.8606915121221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -32833.135 -32833.135 -32963.216 -32963.216 251.64954 251.64954 47038.831 47038.831 435.8888 435.8888 16000 -32828.281 -32828.281 -32957.306 -32957.306 249.60851 249.60851 47046.381 47046.381 116.08465 116.08465 Loop time of 670.739 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.316 hours/ns, 1.491 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.07 | 670.07 | 670.07 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20074 | 0.20074 | 0.20074 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3879 | 0.3879 | 0.3879 | 0.0 | 0.06 Other | | 0.08407 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289586 ave 289586 max 289586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289586 Ave neighs/atom = 72.3965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.384571765253, Press = -2.92521180067923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -32828.281 -32828.281 -32957.306 -32957.306 249.60851 249.60851 47046.381 47046.381 116.08465 116.08465 17000 -32828.256 -32828.256 -32961.188 -32961.188 257.16773 257.16773 47046.393 47046.393 -294.98529 -294.98529 Loop time of 620.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.265 hours/ns, 1.613 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 619.5 | 619.5 | 619.5 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25178 | 0.25178 | 0.25178 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38014 | 0.38014 | 0.38014 | 0.0 | 0.06 Other | | 0.02404 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288620 ave 288620 max 288620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288620 Ave neighs/atom = 72.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.429040446114, Press = -1.72980482394562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -32828.256 -32828.256 -32961.188 -32961.188 257.16773 257.16773 47046.393 47046.393 -294.98529 -294.98529 18000 -32829.405 -32829.405 -32961.347 -32961.347 255.25132 255.25132 47050.533 47050.533 -910.11148 -910.11148 Loop time of 603.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 167.664 hours/ns, 1.657 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 602.84 | 602.84 | 602.84 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25186 | 0.25186 | 0.25186 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39106 | 0.39106 | 0.39106 | 0.0 | 0.06 Other | | 0.1045 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288998 ave 288998 max 288998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288998 Ave neighs/atom = 72.2495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.465630876336, Press = -2.54290592443387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -32829.405 -32829.405 -32961.347 -32961.347 255.25132 255.25132 47050.533 47050.533 -910.11148 -910.11148 19000 -32827.375 -32827.375 -32958.565 -32958.565 253.79682 253.79682 47062.658 47062.658 -2263.9603 -2263.9603 Loop time of 587.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.092 hours/ns, 1.703 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 586.58 | 586.58 | 586.58 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18203 | 0.18203 | 0.18203 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34264 | 0.34264 | 0.34264 | 0.0 | 0.06 Other | | 0.02455 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289082 ave 289082 max 289082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289082 Ave neighs/atom = 72.2705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.541145986225, Press = -3.09316020618772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -32827.375 -32827.375 -32958.565 -32958.565 253.79682 253.79682 47062.658 47062.658 -2263.9603 -2263.9603 20000 -32826.037 -32826.037 -32960.456 -32960.456 260.04305 260.04305 47083.605 47083.605 -5353.9582 -5353.9582 Loop time of 642.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.396 hours/ns, 1.557 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 641.58 | 641.58 | 641.58 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18198 | 0.18198 | 0.18198 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40212 | 0.40212 | 0.40212 | 0.0 | 0.06 Other | | 0.06456 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288584 ave 288584 max 288584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288584 Ave neighs/atom = 72.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.627118422292, Press = -1.21192267652598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -32826.037 -32826.037 -32960.456 -32960.456 260.04305 260.04305 47083.605 47083.605 -5353.9582 -5353.9582 21000 -32830.774 -32830.774 -32960.805 -32960.805 251.5539 251.5539 47063.749 47063.749 -2741.5458 -2741.5458 Loop time of 601.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 167.002 hours/ns, 1.663 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.69 | 600.69 | 600.69 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14145 | 0.14145 | 0.14145 | 0.0 | 0.02 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31184 | 0.31184 | 0.31184 | 0.0 | 0.05 Other | | 0.06419 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288294 ave 288294 max 288294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288294 Ave neighs/atom = 72.0735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.753815633493, Press = -0.0657923826257591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -32830.774 -32830.774 -32960.805 -32960.805 251.5539 251.5539 47063.749 47063.749 -2741.5458 -2741.5458 22000 -32829.429 -32829.429 -32962.208 -32962.208 256.86977 256.86977 47055.361 47055.361 -1667.1248 -1667.1248 Loop time of 679.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.766 hours/ns, 1.472 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 678.87 | 678.87 | 678.87 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14192 | 0.14192 | 0.14192 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42297 | 0.42297 | 0.42297 | 0.0 | 0.06 Other | | 0.1245 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288440 ave 288440 max 288440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288440 Ave neighs/atom = 72.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.829471629448, Press = -0.146135074797342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -32829.429 -32829.429 -32962.208 -32962.208 256.86977 256.86977 47055.361 47055.361 -1667.1248 -1667.1248 23000 -32828.233 -32828.233 -32959.676 -32959.676 254.28489 254.28489 47048.66 47048.66 -443.42567 -443.42567 Loop time of 702.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 195.046 hours/ns, 1.424 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 701.55 | 701.55 | 701.55 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2118 | 0.2118 | 0.2118 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36234 | 0.36234 | 0.36234 | 0.0 | 0.05 Other | | 0.04422 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288976 ave 288976 max 288976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288976 Ave neighs/atom = 72.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.75982418462, Press = -0.240438315984583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -32828.233 -32828.233 -32959.676 -32959.676 254.28489 254.28489 47048.66 47048.66 -443.42567 -443.42567 24000 -32833.822 -32833.822 -32960.799 -32960.799 245.64635 245.64635 47041.112 47041.112 350.19156 350.19156 Loop time of 543.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 151.079 hours/ns, 1.839 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.44 | 543.44 | 543.44 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18174 | 0.18174 | 0.18174 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22115 | 0.22115 | 0.22115 | 0.0 | 0.04 Other | | 0.04422 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289042 ave 289042 max 289042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289042 Ave neighs/atom = 72.2605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.740363274385, Press = -0.400850826644714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -32833.822 -32833.822 -32960.799 -32960.799 245.64635 245.64635 47041.112 47041.112 350.19156 350.19156 25000 -32829.135 -32829.135 -32960.042 -32960.042 253.24817 253.24817 47038.555 47038.555 907.67134 907.67134 Loop time of 632.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.625 hours/ns, 1.582 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 631.72 | 631.72 | 631.72 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18185 | 0.18185 | 0.18185 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28374 | 0.28374 | 0.28374 | 0.0 | 0.04 Other | | 0.06534 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289294 ave 289294 max 289294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289294 Ave neighs/atom = 72.3235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.724389581466, Press = -0.578779451119042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -32829.135 -32829.135 -32960.042 -32960.042 253.24817 253.24817 47038.555 47038.555 907.67134 907.67134 26000 -32822.705 -32822.705 -32955.905 -32955.905 257.68428 257.68428 47039.513 47039.513 1327.813 1327.813 Loop time of 726.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 201.804 hours/ns, 1.376 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 725.77 | 725.77 | 725.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27379 | 0.27379 | 0.27379 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38401 | 0.38401 | 0.38401 | 0.0 | 0.05 Other | | 0.06464 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289150 ave 289150 max 289150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289150 Ave neighs/atom = 72.2875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.760627314292, Press = -1.21239900892422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -32822.705 -32822.705 -32955.905 -32955.905 257.68428 257.68428 47039.513 47039.513 1327.813 1327.813 27000 -32830.218 -32830.218 -32961.482 -32961.482 253.93861 253.93861 47034.529 47034.529 1281.9784 1281.9784 Loop time of 839.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 233.243 hours/ns, 1.191 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 838.73 | 838.73 | 838.73 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21439 | 0.21439 | 0.21439 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.61591 | 0.61591 | 0.61591 | 0.0 | 0.07 Other | | 0.1123 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288588 ave 288588 max 288588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288588 Ave neighs/atom = 72.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.845177591072, Press = -1.83744108967233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -32830.218 -32830.218 -32961.482 -32961.482 253.93861 253.93861 47034.529 47034.529 1281.9784 1281.9784 28000 -32825.159 -32825.159 -32957.732 -32957.732 256.47152 256.47152 47043.836 47043.836 480.65386 480.65386 Loop time of 791.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 219.871 hours/ns, 1.263 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 790.71 | 790.71 | 790.71 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37537 | 0.37537 | 0.37537 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31186 | 0.31186 | 0.31186 | 0.0 | 0.04 Other | | 0.1347 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289532 ave 289532 max 289532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289532 Ave neighs/atom = 72.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.920684587979, Press = -2.55734569270115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -32825.159 -32825.159 -32957.732 -32957.732 256.47152 256.47152 47043.836 47043.836 480.65386 480.65386 29000 -32827.272 -32827.272 -32960.229 -32960.229 257.21366 257.21366 47060.354 47060.354 -2110.7026 -2110.7026 Loop time of 702.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 195.026 hours/ns, 1.424 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 701.33 | 701.33 | 701.33 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17385 | 0.17385 | 0.17385 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50663 | 0.50663 | 0.50663 | 0.0 | 0.07 Other | | 0.08501 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289034 ave 289034 max 289034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289034 Ave neighs/atom = 72.2585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.917210714019, Press = -2.61571212589632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -32827.272 -32827.272 -32960.229 -32960.229 257.21366 257.21366 47060.354 47060.354 -2110.7026 -2110.7026 30000 -32832.74 -32832.74 -32962.808 -32962.808 251.62512 251.62512 47058.269 47058.269 -2219.3669 -2219.3669 Loop time of 713.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.095 hours/ns, 1.402 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 712.5 | 712.5 | 712.5 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21314 | 0.21314 | 0.21314 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36589 | 0.36589 | 0.36589 | 0.0 | 0.05 Other | | 0.06488 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288384 ave 288384 max 288384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288384 Ave neighs/atom = 72.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.870147073213, Press = -1.44984013555984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -32832.74 -32832.74 -32962.808 -32962.808 251.62512 251.62512 47058.269 47058.269 -2219.3669 -2219.3669 31000 -32829.767 -32829.767 -32958.91 -32958.91 249.83712 249.83712 47046.915 47046.915 -174.2081 -174.2081 Loop time of 681.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 189.437 hours/ns, 1.466 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 681.35 | 681.35 | 681.35 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24341 | 0.24341 | 0.24341 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3335 | 0.3335 | 0.3335 | 0.0 | 0.05 Other | | 0.0445 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288606 ave 288606 max 288606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288606 Ave neighs/atom = 72.1515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.850221342543, Press = -0.741227856159629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -32829.767 -32829.767 -32958.91 -32958.91 249.83712 249.83712 47046.915 47046.915 -174.2081 -174.2081 32000 -32825.913 -32825.913 -32958.384 -32958.384 256.27367 256.27367 47048.146 47048.146 -167.33621 -167.33621 Loop time of 623.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.322 hours/ns, 1.603 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 623.42 | 623.42 | 623.42 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18247 | 0.18247 | 0.18247 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31356 | 0.31356 | 0.31356 | 0.0 | 0.05 Other | | 0.04459 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288866 ave 288866 max 288866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288866 Ave neighs/atom = 72.2165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.834002080912, Press = -0.672070195977277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -32825.913 -32825.913 -32958.384 -32958.384 256.27367 256.27367 47048.146 47048.146 -167.33621 -167.33621 33000 -32830.15 -32830.15 -32960.728 -32960.728 252.61168 252.61168 47043.024 47043.024 195.88568 195.88568 Loop time of 598.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.369 hours/ns, 1.670 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 598.26 | 598.26 | 598.26 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18292 | 0.18292 | 0.18292 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38109 | 0.38109 | 0.38109 | 0.0 | 0.06 Other | | 0.105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288792 ave 288792 max 288792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288792 Ave neighs/atom = 72.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.873174111432, Press = -0.544176625780786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -32830.15 -32830.15 -32960.728 -32960.728 252.61168 252.61168 47043.024 47043.024 195.88568 195.88568 34000 -32828.524 -32828.524 -32960.94 -32960.94 256.16623 256.16623 47041.232 47041.232 466.64171 466.64171 Loop time of 517.025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.618 hours/ns, 1.934 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.65 | 516.65 | 516.65 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14336 | 0.14336 | 0.14336 | 0.0 | 0.03 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.20358 | 0.20358 | 0.20358 | 0.0 | 0.04 Other | | 0.02446 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289104 ave 289104 max 289104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289104 Ave neighs/atom = 72.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.932933021799, Press = -0.325665921150679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -32828.524 -32828.524 -32960.94 -32960.94 256.16623 256.16623 47041.232 47041.232 466.64171 466.64171 35000 -32831.935 -32831.935 -32959.779 -32959.779 247.32392 247.32392 47031.546 47031.546 1885.1948 1885.1948 Loop time of 535.716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.161 ns/day, 148.810 hours/ns, 1.867 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.11 | 535.11 | 535.11 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1831 | 0.1831 | 0.1831 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39367 | 0.39367 | 0.39367 | 0.0 | 0.07 Other | | 0.02458 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289314 ave 289314 max 289314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289314 Ave neighs/atom = 72.3285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.912893282307, Press = -0.705297536451418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -32831.935 -32831.935 -32959.779 -32959.779 247.32392 247.32392 47031.546 47031.546 1885.1948 1885.1948 36000 -32828.874 -32828.874 -32958.811 -32958.811 251.37057 251.37057 47037.533 47037.533 1183.5348 1183.5348 Loop time of 639.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.775 hours/ns, 1.563 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 639.42 | 639.42 | 639.42 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12491 | 0.12491 | 0.12491 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40083 | 0.40083 | 0.40083 | 0.0 | 0.06 Other | | 0.04471 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289746 ave 289746 max 289746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289746 Ave neighs/atom = 72.4365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.913426148312, Press = -1.11128335316327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -32828.874 -32828.874 -32958.811 -32958.811 251.37057 251.37057 47037.533 47037.533 1183.5348 1183.5348 37000 -32831.205 -32831.205 -32959.738 -32959.738 248.65654 248.65654 47045.072 47045.072 -11.573733 -11.573733 Loop time of 651.478 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.966 hours/ns, 1.535 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.9 | 650.9 | 650.9 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14279 | 0.14279 | 0.14279 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40907 | 0.40907 | 0.40907 | 0.0 | 0.06 Other | | 0.02479 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289096 ave 289096 max 289096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289096 Ave neighs/atom = 72.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.869937714326, Press = -1.35764047398857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -32831.205 -32831.205 -32959.738 -32959.738 248.65654 248.65654 47045.072 47045.072 -11.573733 -11.573733 38000 -32830.957 -32830.957 -32963.899 -32963.899 257.18608 257.18608 47058.335 47058.335 -2318.0476 -2318.0476 Loop time of 548.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.158 ns/day, 152.247 hours/ns, 1.825 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 547.44 | 547.44 | 547.44 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2221 | 0.2221 | 0.2221 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3427 | 0.3427 | 0.3427 | 0.0 | 0.06 Other | | 0.08456 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289488 ave 289488 max 289488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289488 Ave neighs/atom = 72.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.864894934193, Press = -1.84412336684514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -32830.957 -32830.957 -32963.899 -32963.899 257.18608 257.18608 47058.335 47058.335 -2318.0476 -2318.0476 39000 -32829.306 -32829.306 -32959.69 -32959.69 252.23638 252.23638 47071.718 47071.718 -3681.2613 -3681.2613 Loop time of 505.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.469 hours/ns, 1.977 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.22 | 505.22 | 505.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10181 | 0.10181 | 0.10181 | 0.0 | 0.02 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.32315 | 0.32315 | 0.32315 | 0.0 | 0.06 Other | | 0.04442 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289210 ave 289210 max 289210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289210 Ave neighs/atom = 72.3025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.831528216896, Press = -1.52626171927703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -32829.306 -32829.306 -32959.69 -32959.69 252.23638 252.23638 47071.718 47071.718 -3681.2613 -3681.2613 40000 -32829.637 -32829.637 -32958.911 -32958.911 250.08973 250.08973 47072.897 47072.897 -3802.5246 -3802.5246 Loop time of 662.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.042 hours/ns, 1.509 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 661.89 | 661.89 | 661.89 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21333 | 0.21333 | 0.21333 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40204 | 0.40204 | 0.40204 | 0.0 | 0.06 Other | | 0.0448 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288128 ave 288128 max 288128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288128 Ave neighs/atom = 72.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.850450587548, Press = -0.779923726920666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -32829.637 -32829.637 -32958.911 -32958.911 250.08973 250.08973 47072.897 47072.897 -3802.5246 -3802.5246 41000 -32832.555 -32832.555 -32961.372 -32961.372 249.20445 249.20445 47062.752 47062.752 -2720.1071 -2720.1071 Loop time of 793.757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 220.488 hours/ns, 1.260 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 793.03 | 793.03 | 793.03 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23278 | 0.23278 | 0.23278 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43395 | 0.43395 | 0.43395 | 0.0 | 0.05 Other | | 0.06447 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288340 ave 288340 max 288340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288340 Ave neighs/atom = 72.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.845860278594, Press = -0.179754573002652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -32832.555 -32832.555 -32961.372 -32961.372 249.20445 249.20445 47062.752 47062.752 -2720.1071 -2720.1071 42000 -32827.469 -32827.469 -32959.557 -32959.557 255.53362 255.53362 47050.02 47050.02 -622.20671 -622.20671 Loop time of 739.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.371 hours/ns, 1.353 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 738.62 | 738.62 | 738.62 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21266 | 0.21266 | 0.21266 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45489 | 0.45489 | 0.45489 | 0.0 | 0.06 Other | | 0.04449 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288352 ave 288352 max 288352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288352 Ave neighs/atom = 72.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.852516629787, Press = 0.239351335077844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -32827.469 -32827.469 -32959.557 -32959.557 255.53362 255.53362 47050.02 47050.02 -622.20671 -622.20671 43000 -32828.856 -32828.856 -32961.113 -32961.113 255.85949 255.85949 47040.527 47040.527 516.52311 516.52311 Loop time of 658.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 182.871 hours/ns, 1.519 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 657.56 | 657.56 | 657.56 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32443 | 0.32443 | 0.32443 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37508 | 0.37508 | 0.37508 | 0.0 | 0.06 Other | | 0.07511 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288724 ave 288724 max 288724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288724 Ave neighs/atom = 72.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.857258416137, Press = -0.149619056484896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -32828.856 -32828.856 -32961.113 -32961.113 255.85949 255.85949 47040.527 47040.527 516.52311 516.52311 44000 -32829.103 -32829.103 -32962.761 -32962.761 258.57042 258.57042 47044.404 47044.404 -209.63916 -209.63916 Loop time of 600.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.879 hours/ns, 1.665 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.11 | 600.11 | 600.11 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13485 | 0.13485 | 0.13485 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45204 | 0.45204 | 0.45204 | 0.0 | 0.08 Other | | 0.06507 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289410 ave 289410 max 289410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289410 Ave neighs/atom = 72.3525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.910252314956, Press = -0.363683054136437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -32829.103 -32829.103 -32962.761 -32962.761 258.57042 258.57042 47044.404 47044.404 -209.63916 -209.63916 45000 -32827.723 -32827.723 -32957.638 -32957.638 251.33018 251.33018 47048.085 47048.085 -138.4845 -138.4845 Loop time of 670.411 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.225 hours/ns, 1.492 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 669.81 | 669.81 | 669.81 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15302 | 0.15302 | 0.15302 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42219 | 0.42219 | 0.42219 | 0.0 | 0.06 Other | | 0.02459 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289402 ave 289402 max 289402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289402 Ave neighs/atom = 72.3505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.912103993678, Press = -0.69046922397348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -32827.723 -32827.723 -32957.638 -32957.638 251.33018 251.33018 47048.085 47048.085 -138.4845 -138.4845 46000 -32831.248 -32831.248 -32960.005 -32960.005 249.08975 249.08975 47036.944 47036.944 1086.0282 1086.0282 Loop time of 659.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.122 hours/ns, 1.517 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 658.55 | 658.55 | 658.55 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23378 | 0.23378 | 0.23378 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37235 | 0.37235 | 0.37235 | 0.0 | 0.06 Other | | 0.08477 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288682 ave 288682 max 288682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288682 Ave neighs/atom = 72.1705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.915634919717, Press = -0.207794359346795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -32831.248 -32831.248 -32960.005 -32960.005 249.08975 249.08975 47036.944 47036.944 1086.0282 1086.0282 47000 -32829.117 -32829.117 -32960.054 -32960.054 253.3076 253.3076 47022.949 47022.949 3054.0224 3054.0224 Loop time of 642.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.568 hours/ns, 1.556 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 642.12 | 642.12 | 642.12 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20271 | 0.20271 | 0.20271 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42038 | 0.42038 | 0.42038 | 0.0 | 0.07 Other | | 0.1046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289178 ave 289178 max 289178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289178 Ave neighs/atom = 72.2945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.942212444617, Press = 0.0194837250636138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -32829.117 -32829.117 -32960.054 -32960.054 253.3076 253.3076 47022.949 47022.949 3054.0224 3054.0224 48000 -32823.699 -32823.699 -32958.75 -32958.75 261.26442 261.26442 47022.468 47022.468 3421.3795 3421.3795 Loop time of 644.341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.984 hours/ns, 1.552 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 643.32 | 643.32 | 643.32 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34456 | 0.34456 | 0.34456 | 0.0 | 0.05 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.57226 | 0.57226 | 0.57226 | 0.0 | 0.09 Other | | 0.1046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289594 ave 289594 max 289594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289594 Ave neighs/atom = 72.3985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.971381686123, Press = -0.786596919617637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -32823.699 -32823.699 -32958.75 -32958.75 261.26442 261.26442 47022.468 47022.468 3421.3795 3421.3795 49000 -32831.931 -32831.931 -32959.765 -32959.765 247.30494 247.30494 47026.303 47026.303 2570.2593 2570.2593 Loop time of 650.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.780 hours/ns, 1.537 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.31 | 650.31 | 650.31 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16213 | 0.16213 | 0.16213 | 0.0 | 0.02 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.31111 | 0.31111 | 0.31111 | 0.0 | 0.05 Other | | 0.02435 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289640 ave 289640 max 289640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289640 Ave neighs/atom = 72.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.997485323652, Press = -1.15831883697753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -32831.931 -32831.931 -32959.765 -32959.765 247.30494 247.30494 47026.303 47026.303 2570.2593 2570.2593 50000 -32828.851 -32828.851 -32958.936 -32958.936 251.65852 251.65852 47041.459 47041.459 614.01673 614.01673 Loop time of 757.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.289 hours/ns, 1.321 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 756.2 | 756.2 | 756.2 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26957 | 0.26957 | 0.26957 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53058 | 0.53058 | 0.53058 | 0.0 | 0.07 Other | | 0.04426 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289590 ave 289590 max 289590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289590 Ave neighs/atom = 72.3975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.991225752097, Press = -1.02391312687999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -32828.851 -32828.851 -32958.936 -32958.936 251.65852 251.65852 47041.459 47041.459 614.01673 614.01673 51000 -32833.064 -32833.064 -32959.826 -32959.826 245.22953 245.22953 47041.732 47041.732 386.34717 386.34717 Loop time of 743.262 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.462 hours/ns, 1.345 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 742.5 | 742.5 | 742.5 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22245 | 0.22245 | 0.22245 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4702 | 0.4702 | 0.4702 | 0.0 | 0.06 Other | | 0.06438 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289264 ave 289264 max 289264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289264 Ave neighs/atom = 72.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.98862084527, Press = -1.01718844958394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -32833.064 -32833.064 -32959.826 -32959.826 245.22953 245.22953 47041.732 47041.732 386.34717 386.34717 52000 -32827.319 -32827.319 -32959.124 -32959.124 254.9872 254.9872 47052.599 47052.599 -908.24607 -908.24607 Loop time of 658.315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 182.865 hours/ns, 1.519 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 657.77 | 657.77 | 657.77 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12233 | 0.12233 | 0.12233 | 0.0 | 0.02 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.40205 | 0.40205 | 0.40205 | 0.0 | 0.06 Other | | 0.02457 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289164 ave 289164 max 289164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289164 Ave neighs/atom = 72.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.96181764791, Press = -0.589186233802638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -32827.319 -32827.319 -32959.124 -32959.124 254.9872 254.9872 47052.599 47052.599 -908.24607 -908.24607 53000 -32835.584 -32835.584 -32964.086 -32964.086 248.59543 248.59543 47045.047 47045.047 -556.25481 -556.25481 Loop time of 685.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.399 hours/ns, 1.459 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 684.76 | 684.76 | 684.76 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19789 | 0.19789 | 0.19789 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43213 | 0.43213 | 0.43213 | 0.0 | 0.06 Other | | 0.04637 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288648 ave 288648 max 288648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288648 Ave neighs/atom = 72.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.945479539695, Press = -0.402488062505244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -32835.584 -32835.584 -32964.086 -32964.086 248.59543 248.59543 47045.047 47045.047 -556.25481 -556.25481 54000 -32827.931 -32827.931 -32961.338 -32961.338 258.0848 258.0848 47049.148 47049.148 -662.65483 -662.65483 Loop time of 672.358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.766 hours/ns, 1.487 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 671.77 | 671.77 | 671.77 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39393 | 0.39393 | 0.39393 | 0.0 | 0.06 Other | | 0.04658 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289398 ave 289398 max 289398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289398 Ave neighs/atom = 72.3495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.933381302054, Press = -0.427418745709544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -32827.931 -32827.931 -32961.338 -32961.338 258.0848 258.0848 47049.148 47049.148 -662.65483 -662.65483 55000 -32827.128 -32827.128 -32958.863 -32958.863 254.8502 254.8502 47039.682 47039.682 921.48596 921.48596 Loop time of 618.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.775 hours/ns, 1.617 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 617.82 | 617.82 | 617.82 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22022 | 0.22022 | 0.22022 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26877 | 0.26877 | 0.26877 | 0.0 | 0.04 Other | | 0.08617 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289022 ave 289022 max 289022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289022 Ave neighs/atom = 72.2555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.927907189576, Press = -0.400677911894211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -32827.128 -32827.128 -32958.863 -32958.863 254.8502 254.8502 47039.682 47039.682 921.48596 921.48596 56000 -32829.489 -32829.489 -32959.476 -32959.476 251.46944 251.46944 47038.927 47038.927 912.8007 912.8007 Loop time of 662.237 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 183.955 hours/ns, 1.510 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 661.58 | 661.58 | 661.58 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20344 | 0.20344 | 0.20344 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3888 | 0.3888 | 0.3888 | 0.0 | 0.06 Other | | 0.06546 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289334 ave 289334 max 289334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289334 Ave neighs/atom = 72.3335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.971928785601, Press = -0.606346264377792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -32829.489 -32829.489 -32959.476 -32959.476 251.46944 251.46944 47038.927 47038.927 912.8007 912.8007 57000 -32827.508 -32827.508 -32957.509 -32957.509 251.49495 251.49495 47036.557 47036.557 1522.7352 1522.7352 Loop time of 674.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.435 hours/ns, 1.482 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 674.18 | 674.18 | 674.18 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19055 | 0.19055 | 0.19055 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34908 | 0.34908 | 0.34908 | 0.0 | 0.05 Other | | 0.04631 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289260 ave 289260 max 289260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289260 Ave neighs/atom = 72.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.971627712718, Press = -0.862561402926787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -32827.508 -32827.508 -32957.509 -32957.509 251.49495 251.49495 47036.557 47036.557 1522.7352 1522.7352 58000 -32833.453 -32833.453 -32962.853 -32962.853 250.33284 250.33284 47043.247 47043.247 -119.87275 -119.87275 Loop time of 630.908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.252 hours/ns, 1.585 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 630.35 | 630.35 | 630.35 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22675 | 0.22675 | 0.22675 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26636 | 0.26636 | 0.26636 | 0.0 | 0.04 Other | | 0.06565 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289506 ave 289506 max 289506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289506 Ave neighs/atom = 72.3765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.953278529101, Press = -1.2177041837688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -32833.453 -32833.453 -32962.853 -32962.853 250.33284 250.33284 47043.247 47043.247 -119.87275 -119.87275 59000 -32829.673 -32829.673 -32960.997 -32960.997 254.05461 254.05461 47061.211 47061.211 -2373.5866 -2373.5866 Loop time of 516.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.396 hours/ns, 1.937 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.63 | 515.63 | 515.63 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16342 | 0.16342 | 0.16342 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.365 | 0.365 | 0.365 | 0.0 | 0.07 Other | | 0.0665 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289334 ave 289334 max 289334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289334 Ave neighs/atom = 72.3335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.953548187587, Press = -1.35102366624562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -32829.673 -32829.673 -32960.997 -32960.997 254.05461 254.05461 47061.211 47061.211 -2373.5866 -2373.5866 60000 -32831.927 -32831.927 -32959.979 -32959.979 247.72497 247.72497 47061.786 47061.786 -2383.8971 -2383.8971 Loop time of 559.684 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 155.468 hours/ns, 1.787 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 559.04 | 559.04 | 559.04 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19459 | 0.19459 | 0.19459 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4239 | 0.4239 | 0.4239 | 0.0 | 0.08 Other | | 0.02503 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288434 ave 288434 max 288434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288434 Ave neighs/atom = 72.1085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.949948969921, Press = -0.945672392269806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -32831.927 -32831.927 -32959.979 -32959.979 247.72497 247.72497 47061.786 47061.786 -2383.8971 -2383.8971 61000 -32823.798 -32823.798 -32958.78 -32958.78 261.1318 261.1318 47059.587 47059.587 -1766.9337 -1766.9337 Loop time of 578.555 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.710 hours/ns, 1.728 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 578.02 | 578.02 | 578.02 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2056 | 0.2056 | 0.2056 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28317 | 0.28317 | 0.28317 | 0.0 | 0.05 Other | | 0.04519 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288392 ave 288392 max 288392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288392 Ave neighs/atom = 72.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.969783249913, Press = -0.516673898280215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -32823.798 -32823.798 -32958.78 -32958.78 261.1318 261.1318 47059.587 47059.587 -1766.9337 -1766.9337 62000 -32828.52 -32828.52 -32957.698 -32957.698 249.90342 249.90342 47049.562 47049.562 -365.0094 -365.0094 Loop time of 563.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.473 hours/ns, 1.775 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 562.75 | 562.75 | 562.75 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14373 | 0.14373 | 0.14373 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3417 | 0.3417 | 0.3417 | 0.0 | 0.06 Other | | 0.06466 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288386 ave 288386 max 288386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288386 Ave neighs/atom = 72.0965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.988170940646, Press = -0.259063102457583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -32828.52 -32828.52 -32957.698 -32957.698 249.90342 249.90342 47049.562 47049.562 -365.0094 -365.0094 63000 -32829.497 -32829.497 -32960.628 -32960.628 253.68288 253.68288 47044.127 47044.127 68.628735 68.628735 Loop time of 607.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.691 hours/ns, 1.647 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 606.64 | 606.64 | 606.64 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20383 | 0.20383 | 0.20383 | 0.0 | 0.03 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.36812 | 0.36812 | 0.36812 | 0.0 | 0.06 Other | | 0.07489 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288836 ave 288836 max 288836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288836 Ave neighs/atom = 72.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.003915348506, Press = -0.301323553890892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -32829.497 -32829.497 -32960.628 -32960.628 253.68288 253.68288 47044.127 47044.127 68.628735 68.628735 64000 -32831.905 -32831.905 -32962.507 -32962.507 252.6578 252.6578 47040.907 47040.907 259.92826 259.92826 Loop time of 656.606 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.391 hours/ns, 1.523 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 655.9 | 655.9 | 655.9 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21887 | 0.21887 | 0.21887 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38382 | 0.38382 | 0.38382 | 0.0 | 0.06 Other | | 0.1046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289062 ave 289062 max 289062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289062 Ave neighs/atom = 72.2655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 47044.9349399922 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0