# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.615000367164612*${_u_distance} variable latticeconst_converted equal 3.615000367164612*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61500036716461 Lattice spacing in x,y,z = 3.615 3.615 3.615 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000486851 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000 pair_coeff * * Cu 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 47241.6477695707 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6477695707/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6477695707/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6477695707/(1*1*${_u_distance}) variable V0_metal equal 47241.6477695707/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47241.6477695707*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47241.6477695707 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13899.725 -13899.725 -14071.934 -14071.934 333.15 333.15 47241.648 47241.648 3893.7962 3893.7962 1000 -13712.654 -13712.654 -13891.157 -13891.157 345.32671 345.32671 48231.079 48231.079 -1335.8041 -1335.8041 Loop time of 14.0772 on 1 procs for 1000 steps with 4000 atoms Performance: 6.138 ns/day, 3.910 hours/ns, 71.037 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.674 | 13.674 | 13.674 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078981 | 0.078981 | 0.078981 | 0.0 | 0.56 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.28462 | 0.28462 | 0.28462 | 0.0 | 2.02 Other | | 0.03944 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13712.654 -13712.654 -13891.157 -13891.157 345.32671 345.32671 48231.079 48231.079 -1335.8041 -1335.8041 2000 -13730.144 -13730.144 -13900.418 -13900.418 329.4073 329.4073 48173.405 48173.405 -683.31555 -683.31555 Loop time of 13.8691 on 1 procs for 1000 steps with 4000 atoms Performance: 6.230 ns/day, 3.853 hours/ns, 72.103 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.493 | 13.493 | 13.493 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038659 | 0.038659 | 0.038659 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.29814 | 0.29814 | 0.29814 | 0.0 | 2.15 Other | | 0.03972 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339414 ave 339414 max 339414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339414 Ave neighs/atom = 84.8535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13730.144 -13730.144 -13900.418 -13900.418 329.4073 329.4073 48173.405 48173.405 -683.31555 -683.31555 3000 -13723.399 -13723.399 -13895.286 -13895.286 332.52778 332.52778 48203.326 48203.326 -813.26224 -813.26224 Loop time of 13.9114 on 1 procs for 1000 steps with 4000 atoms Performance: 6.211 ns/day, 3.864 hours/ns, 71.883 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.47 | 13.47 | 13.47 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038571 | 0.038571 | 0.038571 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.34321 | 0.34321 | 0.34321 | 0.0 | 2.47 Other | | 0.05953 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339750 ave 339750 max 339750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339750 Ave neighs/atom = 84.9375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13723.399 -13723.399 -13895.286 -13895.286 332.52778 332.52778 48203.326 48203.326 -813.26224 -813.26224 4000 -13725.846 -13725.846 -13898.231 -13898.231 333.49056 333.49056 48188.132 48188.132 -621.83492 -621.83492 Loop time of 14.8395 on 1 procs for 1000 steps with 4000 atoms Performance: 5.822 ns/day, 4.122 hours/ns, 67.388 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.374 | 14.374 | 14.374 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038893 | 0.038893 | 0.038893 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.36695 | 0.36695 | 0.36695 | 0.0 | 2.47 Other | | 0.05965 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339612 ave 339612 max 339612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339612 Ave neighs/atom = 84.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13725.846 -13725.846 -13898.231 -13898.231 333.49056 333.49056 48188.132 48188.132 -621.83492 -621.83492 5000 -13723.055 -13723.055 -13901.982 -13901.982 346.14531 346.14531 48109.023 48109.023 1233.6146 1233.6146 Loop time of 13.9165 on 1 procs for 1000 steps with 4000 atoms Performance: 6.208 ns/day, 3.866 hours/ns, 71.857 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.539 | 13.539 | 13.539 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098754 | 0.098754 | 0.098754 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25884 | 0.25884 | 0.25884 | 0.0 | 1.86 Other | | 0.01976 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339636 ave 339636 max 339636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339636 Ave neighs/atom = 84.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.849946702981, Press = -1045.29312345367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13723.055 -13723.055 -13901.982 -13901.982 346.14531 346.14531 48109.023 48109.023 1233.6146 1233.6146 6000 -13725.565 -13725.565 -13898.114 -13898.114 333.80764 333.80764 48150.271 48150.271 385.67477 385.67477 Loop time of 13.9662 on 1 procs for 1000 steps with 4000 atoms Performance: 6.186 ns/day, 3.879 hours/ns, 71.602 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.435 | 13.435 | 13.435 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088969 | 0.088969 | 0.088969 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38261 | 0.38261 | 0.38261 | 0.0 | 2.74 Other | | 0.05952 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339952 ave 339952 max 339952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339952 Ave neighs/atom = 84.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.44956596621, Press = 2.97809591282515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13725.565 -13725.565 -13898.114 -13898.114 333.80764 333.80764 48150.271 48150.271 385.67477 385.67477 7000 -13726.786 -13726.786 -13900.431 -13900.431 335.92826 335.92826 48175.104 48175.104 -761.62833 -761.62833 Loop time of 13.8707 on 1 procs for 1000 steps with 4000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.095 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.402 | 13.402 | 13.402 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078403 | 0.078403 | 0.078403 | 0.0 | 0.57 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33087 | 0.33087 | 0.33087 | 0.0 | 2.39 Other | | 0.05939 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339820 ave 339820 max 339820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339820 Ave neighs/atom = 84.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.246513255429, Press = -26.3754042014171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13726.786 -13726.786 -13900.431 -13900.431 335.92826 335.92826 48175.104 48175.104 -761.62833 -761.62833 8000 -13725.08 -13725.08 -13896.297 -13896.297 331.23018 331.23018 48195.854 48195.854 -956.67771 -956.67771 Loop time of 14.313 on 1 procs for 1000 steps with 4000 atoms Performance: 6.036 ns/day, 3.976 hours/ns, 69.867 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.853 | 13.853 | 13.853 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098858 | 0.098858 | 0.098858 | 0.0 | 0.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30175 | 0.30175 | 0.30175 | 0.0 | 2.11 Other | | 0.05967 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339770 ave 339770 max 339770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339770 Ave neighs/atom = 84.9425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958974300706, Press = -15.0039100306528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13725.08 -13725.08 -13896.297 -13896.297 331.23018 331.23018 48195.854 48195.854 -956.67771 -956.67771 9000 -13720.628 -13720.628 -13896.204 -13896.204 339.66272 339.66272 48215.918 48215.918 -1365.5257 -1365.5257 Loop time of 13.7547 on 1 procs for 1000 steps with 4000 atoms Performance: 6.281 ns/day, 3.821 hours/ns, 72.702 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.316 | 13.316 | 13.316 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058418 | 0.058418 | 0.058418 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34098 | 0.34098 | 0.34098 | 0.0 | 2.48 Other | | 0.03959 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339604 ave 339604 max 339604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339604 Ave neighs/atom = 84.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.091139850875, Press = -13.5704085363512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13720.628 -13720.628 -13896.204 -13896.204 339.66272 339.66272 48215.918 48215.918 -1365.5257 -1365.5257 10000 -13724.966 -13724.966 -13898.704 -13898.704 336.10752 336.10752 48094.312 48094.312 2163.616 2163.616 Loop time of 14.3458 on 1 procs for 1000 steps with 4000 atoms Performance: 6.023 ns/day, 3.985 hours/ns, 69.707 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.834 | 13.834 | 13.834 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048599 | 0.048599 | 0.048599 | 0.0 | 0.34 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.42346 | 0.42346 | 0.42346 | 0.0 | 2.95 Other | | 0.03943 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339646 ave 339646 max 339646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339646 Ave neighs/atom = 84.9115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.977459445455, Press = -11.8125442032978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13724.966 -13724.966 -13898.704 -13898.704 336.10752 336.10752 48094.312 48094.312 2163.616 2163.616 11000 -13722.871 -13722.871 -13896.27 -13896.27 335.45203 335.45203 48223.048 48223.048 -1743.2446 -1743.2446 Loop time of 13.7524 on 1 procs for 1000 steps with 4000 atoms Performance: 6.283 ns/day, 3.820 hours/ns, 72.714 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.152 | 13.152 | 13.152 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088486 | 0.088486 | 0.088486 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45188 | 0.45188 | 0.45188 | 0.0 | 3.29 Other | | 0.05966 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340018 ave 340018 max 340018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340018 Ave neighs/atom = 85.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.235617454422, Press = -3.08314614365367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13722.871 -13722.871 -13896.27 -13896.27 335.45203 335.45203 48223.048 48223.048 -1743.2446 -1743.2446 12000 -13727.791 -13727.791 -13897.006 -13897.006 327.35775 327.35775 48160.742 48160.742 77.620719 77.620719 Loop time of 13.996 on 1 procs for 1000 steps with 4000 atoms Performance: 6.173 ns/day, 3.888 hours/ns, 71.449 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.517 | 13.517 | 13.517 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078526 | 0.078526 | 0.078526 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38052 | 0.38052 | 0.38052 | 0.0 | 2.72 Other | | 0.01949 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339548 ave 339548 max 339548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339548 Ave neighs/atom = 84.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.971951335095, Press = -7.95433100302171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13727.791 -13727.791 -13897.006 -13897.006 327.35775 327.35775 48160.742 48160.742 77.620719 77.620719 13000 -13722.199 -13722.199 -13895.845 -13895.845 335.93063 335.93063 48186.169 48186.169 -347.43099 -347.43099 Loop time of 13.5662 on 1 procs for 1000 steps with 4000 atoms Performance: 6.369 ns/day, 3.768 hours/ns, 73.713 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.127 | 13.127 | 13.127 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07886 | 0.07886 | 0.07886 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34143 | 0.34143 | 0.34143 | 0.0 | 2.52 Other | | 0.01928 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339830 ave 339830 max 339830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339830 Ave neighs/atom = 84.9575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.952794179386, Press = -1.5932915719558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13722.199 -13722.199 -13895.845 -13895.845 335.93063 335.93063 48186.169 48186.169 -347.43099 -347.43099 14000 -13723.63 -13723.63 -13897.917 -13897.917 337.17055 337.17055 48142.484 48142.484 836.68537 836.68537 Loop time of 13.9763 on 1 procs for 1000 steps with 4000 atoms Performance: 6.182 ns/day, 3.882 hours/ns, 71.550 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.558 | 13.558 | 13.558 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098529 | 0.098529 | 0.098529 | 0.0 | 0.70 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28081 | 0.28081 | 0.28081 | 0.0 | 2.01 Other | | 0.03943 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339720 ave 339720 max 339720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339720 Ave neighs/atom = 84.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.00637916413, Press = -5.48467497409712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13723.63 -13723.63 -13897.917 -13897.917 337.17055 337.17055 48142.484 48142.484 836.68537 836.68537 15000 -13726.595 -13726.595 -13897.707 -13897.707 331.02737 331.02737 48194.976 48194.976 -845.47625 -845.47625 Loop time of 12.885 on 1 procs for 1000 steps with 4000 atoms Performance: 6.705 ns/day, 3.579 hours/ns, 77.610 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.477 | 12.477 | 12.477 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058429 | 0.058429 | 0.058429 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29007 | 0.29007 | 0.29007 | 0.0 | 2.25 Other | | 0.05952 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339828 ave 339828 max 339828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339828 Ave neighs/atom = 84.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.071353271349, Press = 1.62850157740619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13726.595 -13726.595 -13897.707 -13897.707 331.02737 331.02737 48194.976 48194.976 -845.47625 -845.47625 16000 -13720.532 -13720.532 -13896.021 -13896.021 339.49499 339.49499 48205.499 48205.499 -772.46987 -772.46987 Loop time of 15.349 on 1 procs for 1000 steps with 4000 atoms Performance: 5.629 ns/day, 4.264 hours/ns, 65.151 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.788 | 14.788 | 14.788 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15899 | 0.15899 | 0.15899 | 0.0 | 1.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36268 | 0.36268 | 0.36268 | 0.0 | 2.36 Other | | 0.03963 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339690 ave 339690 max 339690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339690 Ave neighs/atom = 84.9225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.205321920516, Press = -8.57142840511927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13720.532 -13720.532 -13896.021 -13896.021 339.49499 339.49499 48205.499 48205.499 -772.46987 -772.46987 17000 -13725.744 -13725.744 -13897.195 -13897.195 331.68279 331.68279 48153.828 48153.828 493.96835 493.96835 Loop time of 15.7657 on 1 procs for 1000 steps with 4000 atoms Performance: 5.480 ns/day, 4.379 hours/ns, 63.429 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.255 | 15.255 | 15.255 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079299 | 0.079299 | 0.079299 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32145 | 0.32145 | 0.32145 | 0.0 | 2.04 Other | | 0.1097 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339514 ave 339514 max 339514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339514 Ave neighs/atom = 84.8785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.296660012572, Press = -2.73938685639609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13725.744 -13725.744 -13897.195 -13897.195 331.68279 331.68279 48153.828 48153.828 493.96835 493.96835 18000 -13726.718 -13726.718 -13897.634 -13897.634 330.648 330.648 48230.666 48230.666 -1978.1603 -1978.1603 Loop time of 15.7499 on 1 procs for 1000 steps with 4000 atoms Performance: 5.486 ns/day, 4.375 hours/ns, 63.492 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.208 | 15.208 | 15.208 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099185 | 0.099185 | 0.099185 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42323 | 0.42323 | 0.42323 | 0.0 | 2.69 Other | | 0.01989 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339800 ave 339800 max 339800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339800 Ave neighs/atom = 84.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.354017775639, Press = -5.72502502485299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13726.718 -13726.718 -13897.634 -13897.634 330.648 330.648 48230.666 48230.666 -1978.1603 -1978.1603 19000 -13724.386 -13724.386 -13898.622 -13898.622 337.07191 337.07191 48151.693 48151.693 224.64968 224.64968 Loop time of 14.3368 on 1 procs for 1000 steps with 4000 atoms Performance: 6.026 ns/day, 3.982 hours/ns, 69.750 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.906 | 13.906 | 13.906 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079006 | 0.079006 | 0.079006 | 0.0 | 0.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31186 | 0.31186 | 0.31186 | 0.0 | 2.18 Other | | 0.03945 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339550 ave 339550 max 339550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339550 Ave neighs/atom = 84.8875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200832661714, Press = -2.45325660882051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13724.386 -13724.386 -13898.622 -13898.622 337.07191 337.07191 48151.693 48151.693 224.64968 224.64968 20000 -13730.332 -13730.332 -13898.193 -13898.193 324.73976 324.73976 48145.162 48145.162 597.6663 597.6663 Loop time of 14.9763 on 1 procs for 1000 steps with 4000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.772 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.466 | 14.466 | 14.466 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088802 | 0.088802 | 0.088802 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3821 | 0.3821 | 0.3821 | 0.0 | 2.55 Other | | 0.03973 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339842 ave 339842 max 339842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339842 Ave neighs/atom = 84.9605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.135068445399, Press = -0.606908309794054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13730.332 -13730.332 -13898.193 -13898.193 324.73976 324.73976 48145.162 48145.162 597.6663 597.6663 21000 -13722.667 -13722.667 -13892.518 -13892.518 328.58704 328.58704 48165.13 48165.13 699.4745 699.4745 Loop time of 14.6348 on 1 procs for 1000 steps with 4000 atoms Performance: 5.904 ns/day, 4.065 hours/ns, 68.330 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.125 | 14.125 | 14.125 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039133 | 0.039133 | 0.039133 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43042 | 0.43042 | 0.43042 | 0.0 | 2.94 Other | | 0.03975 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339858 ave 339858 max 339858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339858 Ave neighs/atom = 84.9645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.124460375351, Press = -2.90777193730893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13722.667 -13722.667 -13892.518 -13892.518 328.58704 328.58704 48165.13 48165.13 699.4745 699.4745 22000 -13727.426 -13727.426 -13897.524 -13897.524 329.06727 329.06727 48161.086 48161.086 303.34826 303.34826 Loop time of 14.9687 on 1 procs for 1000 steps with 4000 atoms Performance: 5.772 ns/day, 4.158 hours/ns, 66.806 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.218 | 14.218 | 14.218 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16044 | 0.16044 | 0.16044 | 0.0 | 1.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51056 | 0.51056 | 0.51056 | 0.0 | 3.41 Other | | 0.07988 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339694 ave 339694 max 339694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339694 Ave neighs/atom = 84.9235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.084188630702, Press = -2.65850119047216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13727.426 -13727.426 -13897.524 -13897.524 329.06727 329.06727 48161.086 48161.086 303.34826 303.34826 23000 -13724.141 -13724.141 -13895.317 -13895.317 331.15097 331.15097 48203.625 48203.625 -765.50554 -765.50554 Loop time of 14.5941 on 1 procs for 1000 steps with 4000 atoms Performance: 5.920 ns/day, 4.054 hours/ns, 68.521 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.059 | 14.059 | 14.059 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058963 | 0.058963 | 0.058963 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41656 | 0.41656 | 0.41656 | 0.0 | 2.85 Other | | 0.0597 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339632 ave 339632 max 339632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339632 Ave neighs/atom = 84.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.114648809733, Press = -0.70858687263924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13724.141 -13724.141 -13895.317 -13895.317 331.15097 331.15097 48203.625 48203.625 -765.50554 -765.50554 24000 -13721.906 -13721.906 -13893.306 -13893.306 331.58476 331.58476 48146.177 48146.177 1434.3177 1434.3177 Loop time of 14.7164 on 1 procs for 1000 steps with 4000 atoms Performance: 5.871 ns/day, 4.088 hours/ns, 67.951 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095238 | 0.095238 | 0.095238 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32482 | 0.32482 | 0.32482 | 0.0 | 2.21 Other | | 0.06017 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339602 ave 339602 max 339602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339602 Ave neighs/atom = 84.9005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.094439344736, Press = -2.06855815449886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13721.906 -13721.906 -13893.306 -13893.306 331.58476 331.58476 48146.177 48146.177 1434.3177 1434.3177 25000 -13726.782 -13726.782 -13898.305 -13898.305 331.82204 331.82204 48145.714 48145.714 848.04435 848.04435 Loop time of 14.2648 on 1 procs for 1000 steps with 4000 atoms Performance: 6.057 ns/day, 3.962 hours/ns, 70.103 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.753 | 13.753 | 13.753 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0915 | 0.0915 | 0.0915 | 0.0 | 0.64 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.38027 | 0.38027 | 0.38027 | 0.0 | 2.67 Other | | 0.03984 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339794 ave 339794 max 339794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339794 Ave neighs/atom = 84.9485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.119745978522, Press = -3.9707510621536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13726.782 -13726.782 -13898.305 -13898.305 331.82204 331.82204 48145.714 48145.714 848.04435 848.04435 26000 -13723.946 -13723.946 -13898.376 -13898.376 337.44756 337.44756 48168.803 48168.803 111.64366 111.64366 Loop time of 14.3578 on 1 procs for 1000 steps with 4000 atoms Performance: 6.018 ns/day, 3.988 hours/ns, 69.648 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.809 | 13.809 | 13.809 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13537 | 0.13537 | 0.13537 | 0.0 | 0.94 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3936 | 0.3936 | 0.3936 | 0.0 | 2.74 Other | | 0.01983 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339828 ave 339828 max 339828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339828 Ave neighs/atom = 84.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.015787675267, Press = -0.369612778158573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13723.946 -13723.946 -13898.376 -13898.376 337.44756 337.44756 48168.803 48168.803 111.64366 111.64366 27000 -13727.6 -13727.6 -13899.211 -13899.211 331.99264 331.99264 48223.041 48223.041 -1845.6552 -1845.6552 Loop time of 13.6899 on 1 procs for 1000 steps with 4000 atoms Performance: 6.311 ns/day, 3.803 hours/ns, 73.046 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.288 | 13.288 | 13.288 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05938 | 0.05938 | 0.05938 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28297 | 0.28297 | 0.28297 | 0.0 | 2.07 Other | | 0.05974 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339736 ave 339736 max 339736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339736 Ave neighs/atom = 84.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.014709738849, Press = -4.25570010267284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13727.6 -13727.6 -13899.211 -13899.211 331.99264 331.99264 48223.041 48223.041 -1845.6552 -1845.6552 28000 -13714.289 -13714.289 -13892.793 -13892.793 345.32799 345.32799 48156.082 48156.082 1380.4251 1380.4251 Loop time of 13.3269 on 1 procs for 1000 steps with 4000 atoms Performance: 6.483 ns/day, 3.702 hours/ns, 75.036 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.846 | 12.846 | 12.846 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0989 | 0.0989 | 0.0989 | 0.0 | 0.74 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36254 | 0.36254 | 0.36254 | 0.0 | 2.72 Other | | 0.01966 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339548 ave 339548 max 339548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339548 Ave neighs/atom = 84.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.106942345674, Press = -1.83580561222789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13714.289 -13714.289 -13892.793 -13892.793 345.32799 345.32799 48156.082 48156.082 1380.4251 1380.4251 29000 -13727.107 -13727.107 -13896.187 -13896.187 327.09702 327.09702 48200.041 48200.041 -788.13367 -788.13367 Loop time of 13.2355 on 1 procs for 1000 steps with 4000 atoms Performance: 6.528 ns/day, 3.677 hours/ns, 75.555 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.814 | 12.814 | 12.814 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079166 | 0.079166 | 0.079166 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32209 | 0.32209 | 0.32209 | 0.0 | 2.43 Other | | 0.01971 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339646 ave 339646 max 339646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339646 Ave neighs/atom = 84.9115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155833633904, Press = -1.63840080773002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13727.107 -13727.107 -13896.187 -13896.187 327.09702 327.09702 48200.041 48200.041 -788.13367 -788.13367 30000 -13728.969 -13728.969 -13900.228 -13900.228 331.31358 331.31358 48170.43 48170.43 -519.11782 -519.11782 Loop time of 13.1246 on 1 procs for 1000 steps with 4000 atoms Performance: 6.583 ns/day, 3.646 hours/ns, 76.193 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.663 | 12.663 | 12.663 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079114 | 0.079114 | 0.079114 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3631 | 0.3631 | 0.3631 | 0.0 | 2.77 Other | | 0.01947 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339532 ave 339532 max 339532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339532 Ave neighs/atom = 84.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143297921333, Press = -1.67817205962928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13728.969 -13728.969 -13900.228 -13900.228 331.31358 331.31358 48170.43 48170.43 -519.11782 -519.11782 31000 -13725.917 -13725.917 -13897.461 -13897.461 331.86383 331.86383 48170.333 48170.333 104.81213 104.81213 Loop time of 12.9277 on 1 procs for 1000 steps with 4000 atoms Performance: 6.683 ns/day, 3.591 hours/ns, 77.353 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.526 | 12.526 | 12.526 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098849 | 0.098849 | 0.098849 | 0.0 | 0.76 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26263 | 0.26263 | 0.26263 | 0.0 | 2.03 Other | | 0.03975 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339932 ave 339932 max 339932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339932 Ave neighs/atom = 84.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.105725502907, Press = -1.14139172952734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13725.917 -13725.917 -13897.461 -13897.461 331.86383 331.86383 48170.333 48170.333 104.81213 104.81213 32000 -13722.929 -13722.929 -13896.451 -13896.451 335.69022 335.69022 48186.821 48186.821 -581.46163 -581.46163 Loop time of 11.7386 on 1 procs for 1000 steps with 4000 atoms Performance: 7.360 ns/day, 3.261 hours/ns, 85.189 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.398 | 11.398 | 11.398 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09894 | 0.09894 | 0.09894 | 0.0 | 0.84 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.2223 | 0.2223 | 0.2223 | 0.0 | 1.89 Other | | 0.01965 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339736 ave 339736 max 339736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339736 Ave neighs/atom = 84.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.187945360329, Press = -1.33676041420803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13722.929 -13722.929 -13896.451 -13896.451 335.69022 335.69022 48186.821 48186.821 -581.46163 -581.46163 33000 -13722.009 -13722.009 -13894.981 -13894.981 334.6271 334.6271 48146.334 48146.334 1309.4021 1309.4021 Loop time of 13.0688 on 1 procs for 1000 steps with 4000 atoms Performance: 6.611 ns/day, 3.630 hours/ns, 76.518 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.599 | 12.599 | 12.599 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079152 | 0.079152 | 0.079152 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35129 | 0.35129 | 0.35129 | 0.0 | 2.69 Other | | 0.03945 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339706 ave 339706 max 339706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339706 Ave neighs/atom = 84.9265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.222049106808, Press = -3.79443227993399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13722.009 -13722.009 -13894.981 -13894.981 334.6271 334.6271 48146.334 48146.334 1309.4021 1309.4021 34000 -13731.264 -13731.264 -13899.387 -13899.387 325.24599 325.24599 48164.604 48164.604 -161.40544 -161.40544 Loop time of 11.7512 on 1 procs for 1000 steps with 4000 atoms Performance: 7.352 ns/day, 3.264 hours/ns, 85.098 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.382 | 11.382 | 11.382 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068937 | 0.068937 | 0.068937 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26042 | 0.26042 | 0.26042 | 0.0 | 2.22 Other | | 0.03973 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339620 ave 339620 max 339620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339620 Ave neighs/atom = 84.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.205847555515, Press = -1.78469185176623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13731.264 -13731.264 -13899.387 -13899.387 325.24599 325.24599 48164.604 48164.604 -161.40544 -161.40544 35000 -13719.818 -13719.818 -13894.264 -13894.264 337.47774 337.47774 48149.366 48149.366 1188.3677 1188.3677 Loop time of 13.1565 on 1 procs for 1000 steps with 4000 atoms Performance: 6.567 ns/day, 3.655 hours/ns, 76.008 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.776 | 12.776 | 12.776 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058951 | 0.058951 | 0.058951 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30138 | 0.30138 | 0.30138 | 0.0 | 2.29 Other | | 0.01978 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339644 ave 339644 max 339644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339644 Ave neighs/atom = 84.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.212633819611, Press = -2.27845836901177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13719.818 -13719.818 -13894.264 -13894.264 337.47774 337.47774 48149.366 48149.366 1188.3677 1188.3677 36000 -13724.491 -13724.491 -13896.949 -13896.949 333.63291 333.63291 48175.617 48175.617 -97.603185 -97.603185 Loop time of 9.77372 on 1 procs for 1000 steps with 4000 atoms Performance: 8.840 ns/day, 2.715 hours/ns, 102.315 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4534 | 9.4534 | 9.4534 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079007 | 0.079007 | 0.079007 | 0.0 | 0.81 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22174 | 0.22174 | 0.22174 | 0.0 | 2.27 Other | | 0.01952 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339608 ave 339608 max 339608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339608 Ave neighs/atom = 84.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231477721789, Press = -1.22198904390531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13724.491 -13724.491 -13896.949 -13896.949 333.63291 333.63291 48175.617 48175.617 -97.603185 -97.603185 37000 -13720.731 -13720.731 -13893.821 -13893.821 334.85381 334.85381 48215.12 48215.12 -1059.215 -1059.215 Loop time of 11.1678 on 1 procs for 1000 steps with 4000 atoms Performance: 7.737 ns/day, 3.102 hours/ns, 89.543 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059076 | 0.059076 | 0.059076 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26174 | 0.26174 | 0.26174 | 0.0 | 2.34 Other | | 0.01963 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339728 ave 339728 max 339728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339728 Ave neighs/atom = 84.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226006371002, Press = -2.46557351820339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13720.731 -13720.731 -13893.821 -13893.821 334.85381 334.85381 48215.12 48215.12 -1059.215 -1059.215 38000 -13730.959 -13730.959 -13900.25 -13900.25 327.50454 327.50454 48080.199 48080.199 2223.2412 2223.2412 Loop time of 10.2797 on 1 procs for 1000 steps with 4000 atoms Performance: 8.405 ns/day, 2.855 hours/ns, 97.279 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.979 | 9.979 | 9.979 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059587 | 0.059587 | 0.059587 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20143 | 0.20143 | 0.20143 | 0.0 | 1.96 Other | | 0.03962 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339486 ave 339486 max 339486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339486 Ave neighs/atom = 84.8715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.206429112569, Press = -1.39471371222175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13730.959 -13730.959 -13900.25 -13900.25 327.50454 327.50454 48080.199 48080.199 2223.2412 2223.2412 39000 -13722.207 -13722.207 -13898.596 -13898.596 341.23791 341.23791 48206.249 48206.249 -1216.5783 -1216.5783 Loop time of 9.18598 on 1 procs for 1000 steps with 4000 atoms Performance: 9.406 ns/day, 2.552 hours/ns, 108.862 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9286 | 8.9286 | 8.9286 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038311 | 0.038311 | 0.038311 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19978 | 0.19978 | 0.19978 | 0.0 | 2.17 Other | | 0.01922 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339902 ave 339902 max 339902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339902 Ave neighs/atom = 84.9755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204612254251, Press = -2.03868576751591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13722.207 -13722.207 -13898.596 -13898.596 341.23791 341.23791 48206.249 48206.249 -1216.5783 -1216.5783 40000 -13730.089 -13730.089 -13901.634 -13901.634 331.86625 331.86625 48043.055 48043.055 3366.7252 3366.7252 Loop time of 9.78394 on 1 procs for 1000 steps with 4000 atoms Performance: 8.831 ns/day, 2.718 hours/ns, 102.208 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4306 | 9.4306 | 9.4306 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069715 | 0.069715 | 0.069715 | 0.0 | 0.71 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26367 | 0.26367 | 0.26367 | 0.0 | 2.69 Other | | 0.01994 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339556 ave 339556 max 339556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339556 Ave neighs/atom = 84.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177207388937, Press = -1.10027617282631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13730.089 -13730.089 -13901.634 -13901.634 331.86625 331.86625 48043.055 48043.055 3366.7252 3366.7252 41000 -13722.978 -13722.978 -13895.514 -13895.514 333.78265 333.78265 48256.553 48256.553 -2543.8606 -2543.8606 Loop time of 9.67288 on 1 procs for 1000 steps with 4000 atoms Performance: 8.932 ns/day, 2.687 hours/ns, 103.382 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3916 | 9.3916 | 9.3916 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038721 | 0.038721 | 0.038721 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18255 | 0.18255 | 0.18255 | 0.0 | 1.89 Other | | 0.06 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340124 ave 340124 max 340124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340124 Ave neighs/atom = 85.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129578679452, Press = -1.35297615116421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13722.978 -13722.978 -13895.514 -13895.514 333.78265 333.78265 48256.553 48256.553 -2543.8606 -2543.8606 42000 -13730.874 -13730.874 -13899.414 -13899.414 326.05112 326.05112 48131.483 48131.483 965.14169 965.14169 Loop time of 10.102 on 1 procs for 1000 steps with 4000 atoms Performance: 8.553 ns/day, 2.806 hours/ns, 98.990 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7704 | 9.7704 | 9.7704 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089082 | 0.089082 | 0.089082 | 0.0 | 0.88 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22282 | 0.22282 | 0.22282 | 0.0 | 2.21 Other | | 0.01976 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339300 ave 339300 max 339300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339300 Ave neighs/atom = 84.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.097975790996, Press = -1.62093515596225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13730.874 -13730.874 -13899.414 -13899.414 326.05112 326.05112 48131.483 48131.483 965.14169 965.14169 43000 -13726.875 -13726.875 -13895.439 -13895.439 326.09957 326.09957 48187.219 48187.219 -239.53261 -239.53261 Loop time of 11.3797 on 1 procs for 1000 steps with 4000 atoms Performance: 7.592 ns/day, 3.161 hours/ns, 87.876 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.051 | 11.051 | 11.051 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088944 | 0.088944 | 0.088944 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22037 | 0.22037 | 0.22037 | 0.0 | 1.94 Other | | 0.01926 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339816 ave 339816 max 339816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339816 Ave neighs/atom = 84.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.107140873563, Press = -0.968198601270035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13726.875 -13726.875 -13895.439 -13895.439 326.09957 326.09957 48187.219 48187.219 -239.53261 -239.53261 44000 -13720.764 -13720.764 -13895.793 -13895.793 338.60539 338.60539 48151.92 48151.92 825.85315 825.85315 Loop time of 11.1784 on 1 procs for 1000 steps with 4000 atoms Performance: 7.729 ns/day, 3.105 hours/ns, 89.458 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058618 | 0.058618 | 0.058618 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23283 | 0.23283 | 0.23283 | 0.0 | 2.08 Other | | 0.01945 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339716 ave 339716 max 339716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339716 Ave neighs/atom = 84.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.135339619335, Press = -0.567140035024402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13720.764 -13720.764 -13895.793 -13895.793 338.60539 338.60539 48151.92 48151.92 825.85315 825.85315 45000 -13727.693 -13727.693 -13895.209 -13895.209 324.07103 324.07103 48208.01 48208.01 -1004.8846 -1004.8846 Loop time of 9.26552 on 1 procs for 1000 steps with 4000 atoms Performance: 9.325 ns/day, 2.574 hours/ns, 107.927 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.026 | 9.026 | 9.026 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038775 | 0.038775 | 0.038775 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16128 | 0.16128 | 0.16128 | 0.0 | 1.74 Other | | 0.03939 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339774 ave 339774 max 339774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339774 Ave neighs/atom = 84.9435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160874306696, Press = -2.29988082662292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13727.693 -13727.693 -13895.209 -13895.209 324.07103 324.07103 48208.01 48208.01 -1004.8846 -1004.8846 46000 -13728.743 -13728.743 -13899.772 -13899.772 330.86702 330.86702 48126.24 48126.24 988.26563 988.26563 Loop time of 10.8076 on 1 procs for 1000 steps with 4000 atoms Performance: 7.994 ns/day, 3.002 hours/ns, 92.527 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.345 | 10.345 | 10.345 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11898 | 0.11898 | 0.11898 | 0.0 | 1.10 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.3043 | 0.3043 | 0.3043 | 0.0 | 2.82 Other | | 0.03969 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339560 ave 339560 max 339560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339560 Ave neighs/atom = 84.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140709771912, Press = -1.50085032924667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13728.743 -13728.743 -13899.772 -13899.772 330.86702 330.86702 48126.24 48126.24 988.26563 988.26563 47000 -13723.448 -13723.448 -13896.589 -13896.589 334.95386 334.95386 48209.13 48209.13 -1188.1363 -1188.1363 Loop time of 9.37293 on 1 procs for 1000 steps with 4000 atoms Performance: 9.218 ns/day, 2.604 hours/ns, 106.690 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0833 | 9.0833 | 9.0833 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038726 | 0.038726 | 0.038726 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.231 | 0.231 | 0.231 | 0.0 | 2.46 Other | | 0.01984 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340004 ave 340004 max 340004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340004 Ave neighs/atom = 85.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.107367094525, Press = -0.701580497957705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13723.448 -13723.448 -13896.589 -13896.589 334.95386 334.95386 48209.13 48209.13 -1188.1363 -1188.1363 48000 -13727.21 -13727.21 -13900.278 -13900.278 334.81119 334.81119 48097.163 48097.163 1912.601 1912.601 Loop time of 8.73785 on 1 procs for 1000 steps with 4000 atoms Performance: 9.888 ns/day, 2.427 hours/ns, 114.445 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4956 | 8.4956 | 8.4956 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059991 | 0.059991 | 0.059991 | 0.0 | 0.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16275 | 0.16275 | 0.16275 | 0.0 | 1.86 Other | | 0.01947 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339644 ave 339644 max 339644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339644 Ave neighs/atom = 84.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.122951091961, Press = -1.40453888251162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13727.21 -13727.21 -13900.278 -13900.278 334.81119 334.81119 48097.163 48097.163 1912.601 1912.601 49000 -13721.777 -13721.777 -13898.199 -13898.199 341.3006 341.3006 48171.506 48171.506 -70.26886 -70.26886 Loop time of 9.36451 on 1 procs for 1000 steps with 4000 atoms Performance: 9.226 ns/day, 2.601 hours/ns, 106.786 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0238 | 9.0238 | 9.0238 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058539 | 0.058539 | 0.058539 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24213 | 0.24213 | 0.24213 | 0.0 | 2.59 Other | | 0.04001 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339938 ave 339938 max 339938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339938 Ave neighs/atom = 84.9845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144015666667, Press = -0.477584028735524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13721.777 -13721.777 -13898.199 -13898.199 341.3006 341.3006 48171.506 48171.506 -70.26886 -70.26886 50000 -13723.756 -13723.756 -13895.492 -13895.492 332.23559 332.23559 48165.536 48165.536 423.98138 423.98138 Loop time of 8.90562 on 1 procs for 1000 steps with 4000 atoms Performance: 9.702 ns/day, 2.474 hours/ns, 112.289 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6261 | 8.6261 | 8.6261 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058698 | 0.058698 | 0.058698 | 0.0 | 0.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20119 | 0.20119 | 0.20119 | 0.0 | 2.26 Other | | 0.01958 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339690 ave 339690 max 339690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339690 Ave neighs/atom = 84.9225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.094207588154, Press = -0.787759382798517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13723.756 -13723.756 -13895.492 -13895.492 332.23559 332.23559 48165.536 48165.536 423.98138 423.98138 51000 -13728.333 -13728.333 -13900.348 -13900.348 332.77549 332.77549 48140.864 48140.864 615.17604 615.17604 Loop time of 9.90276 on 1 procs for 1000 steps with 4000 atoms Performance: 8.725 ns/day, 2.751 hours/ns, 100.982 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.565 | 9.565 | 9.565 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058246 | 0.058246 | 0.058246 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26012 | 0.26012 | 0.26012 | 0.0 | 2.63 Other | | 0.01934 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339660 ave 339660 max 339660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339660 Ave neighs/atom = 84.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.104499165382, Press = -2.42649848896644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13728.333 -13728.333 -13900.348 -13900.348 332.77549 332.77549 48140.864 48140.864 615.17604 615.17604 52000 -13724.115 -13724.115 -13896.196 -13896.196 332.90229 332.90229 48147.694 48147.694 602.25633 602.25633 Loop time of 8.62714 on 1 procs for 1000 steps with 4000 atoms Performance: 10.015 ns/day, 2.396 hours/ns, 115.913 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2782 | 8.2782 | 8.2782 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038729 | 0.038729 | 0.038729 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29081 | 0.29081 | 0.29081 | 0.0 | 3.37 Other | | 0.01939 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339794 ave 339794 max 339794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339794 Ave neighs/atom = 84.9485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.090155233838, Press = 0.315019533230834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13724.115 -13724.115 -13896.196 -13896.196 332.90229 332.90229 48147.694 48147.694 602.25633 602.25633 53000 -13729.206 -13729.206 -13899.53 -13899.53 329.50335 329.50335 48163.633 48163.633 -333.37201 -333.37201 Loop time of 8.26041 on 1 procs for 1000 steps with 4000 atoms Performance: 10.460 ns/day, 2.295 hours/ns, 121.059 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.923 | 7.923 | 7.923 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078747 | 0.078747 | 0.078747 | 0.0 | 0.95 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23925 | 0.23925 | 0.23925 | 0.0 | 2.90 Other | | 0.01937 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339820 ave 339820 max 339820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339820 Ave neighs/atom = 84.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.043625808436, Press = -1.71517244674966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13729.206 -13729.206 -13899.53 -13899.53 329.50335 329.50335 48163.633 48163.633 -333.37201 -333.37201 54000 -13723.498 -13723.498 -13898.988 -13898.988 339.49668 339.49668 48165.537 48165.537 -98.721467 -98.721467 Loop time of 8.8221 on 1 procs for 1000 steps with 4000 atoms Performance: 9.794 ns/day, 2.451 hours/ns, 113.352 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5238 | 8.5238 | 8.5238 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078583 | 0.078583 | 0.078583 | 0.0 | 0.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20021 | 0.20021 | 0.20021 | 0.0 | 2.27 Other | | 0.0195 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339838 ave 339838 max 339838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339838 Ave neighs/atom = 84.9595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.012881412046, Press = -0.393430246732058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13723.498 -13723.498 -13898.988 -13898.988 339.49668 339.49668 48165.537 48165.537 -98.721467 -98.721467 55000 -13725.638 -13725.638 -13894.545 -13894.545 326.76233 326.76233 48197.723 48197.723 -616.74995 -616.74995 Loop time of 8.81641 on 1 procs for 1000 steps with 4000 atoms Performance: 9.800 ns/day, 2.449 hours/ns, 113.425 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4641 | 8.4641 | 8.4641 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091306 | 0.091306 | 0.091306 | 0.0 | 1.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2412 | 0.2412 | 0.2412 | 0.0 | 2.74 Other | | 0.01975 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339832 ave 339832 max 339832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339832 Ave neighs/atom = 84.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.019513652515, Press = -1.31062353393646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13725.638 -13725.638 -13894.545 -13894.545 326.76233 326.76233 48197.723 48197.723 -616.74995 -616.74995 56000 -13724.895 -13724.895 -13895.368 -13895.368 329.79111 329.79111 48134.008 48134.008 1306.6581 1306.6581 Loop time of 8.71809 on 1 procs for 1000 steps with 4000 atoms Performance: 9.910 ns/day, 2.422 hours/ns, 114.704 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4768 | 8.4768 | 8.4768 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03899 | 0.03899 | 0.03899 | 0.0 | 0.45 Output | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 0.02 Modify | 0.18114 | 0.18114 | 0.18114 | 0.0 | 2.08 Other | | 0.01965 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339588 ave 339588 max 339588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339588 Ave neighs/atom = 84.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.012566912654, Press = -0.938523641027321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13724.895 -13724.895 -13895.368 -13895.368 329.79111 329.79111 48134.008 48134.008 1306.6581 1306.6581 57000 -13727.547 -13727.547 -13901.069 -13901.069 335.68905 335.68905 48149.817 48149.817 -22.73117 -22.73117 Loop time of 7.38036 on 1 procs for 1000 steps with 4000 atoms Performance: 11.707 ns/day, 2.050 hours/ns, 135.495 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1416 | 7.1416 | 7.1416 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038573 | 0.038573 | 0.038573 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16039 | 0.16039 | 0.16039 | 0.0 | 2.17 Other | | 0.03975 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339804 ave 339804 max 339804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339804 Ave neighs/atom = 84.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 48169.9173900848 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0