# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.866007231175899*${_u_distance} variable latticeconst_converted equal 2.866007231175899*1 lattice bcc ${latticeconst_converted} lattice bcc 2.8660072311759 Lattice spacing in x,y,z = 2.86601 2.86601 2.86601 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6601 28.6601 28.6601) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000317097 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style hybrid/overlay eam/alloy eam/fs pair_coeff * * eam/alloy ./SM_699257350704_000-files/b'FeCrW_d.eam.alloy' Cr pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23541.3760861316 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23541.3760861316/(1*1*${_u_distance}) variable V0_metal equal 23541.3760861316/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23541.3760861316*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23541.3760861316 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8131.8919 -8131.8919 -8202.4715 -8202.4715 273.15 273.15 23541.376 23541.376 3202.3191 3202.3191 1000 -8061.5707 -8061.5707 -8133.8856 -8133.8856 279.86614 279.86614 23595.552 23595.552 -104.12175 -104.12175 Loop time of 9.37307 on 1 procs for 1000 steps with 2000 atoms Performance: 9.218 ns/day, 2.604 hours/ns, 106.689 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2231 | 9.2231 | 9.2231 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052783 | 0.052783 | 0.052783 | 0.0 | 0.56 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.084375 | 0.084375 | 0.084375 | 0.0 | 0.90 Other | | 0.01274 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8061.5707 -8061.5707 -8133.8856 -8133.8856 279.86614 279.86614 23595.552 23595.552 -104.12175 -104.12175 2000 -8058.8999 -8058.8999 -8133.4975 -8133.4975 288.70049 288.70049 23599.899 23599.899 33.768157 33.768157 Loop time of 9.89055 on 1 procs for 1000 steps with 2000 atoms Performance: 8.736 ns/day, 2.747 hours/ns, 101.107 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7014 | 9.7014 | 9.7014 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052751 | 0.052751 | 0.052751 | 0.0 | 0.53 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12357 | 0.12357 | 0.12357 | 0.0 | 1.25 Other | | 0.01283 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136928 ave 136928 max 136928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136928 Ave neighs/atom = 68.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8058.8999 -8058.8999 -8133.4975 -8133.4975 288.70049 288.70049 23599.899 23599.899 33.768157 33.768157 3000 -8063.057 -8063.057 -8125.6477 -8125.6477 242.2327 242.2327 23626.567 23626.567 -2932.0104 -2932.0104 Loop time of 9.79709 on 1 procs for 1000 steps with 2000 atoms Performance: 8.819 ns/day, 2.721 hours/ns, 102.071 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6565 | 9.6565 | 9.6565 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042793 | 0.042793 | 0.042793 | 0.0 | 0.44 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.085081 | 0.085081 | 0.085081 | 0.0 | 0.87 Other | | 0.01269 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136783 ave 136783 max 136783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136783 Ave neighs/atom = 68.3915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8063.057 -8063.057 -8125.6477 -8125.6477 242.2327 242.2327 23626.567 23626.567 -2932.0104 -2932.0104 4000 -8059.0998 -8059.0998 -8128.008 -8128.008 266.68185 266.68185 23631.934 23631.934 -3040.0765 -3040.0765 Loop time of 8.94623 on 1 procs for 1000 steps with 2000 atoms Performance: 9.658 ns/day, 2.485 hours/ns, 111.779 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8176 | 8.8176 | 8.8176 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032645 | 0.032645 | 0.032645 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.083181 | 0.083181 | 0.083181 | 0.0 | 0.93 Other | | 0.01281 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137093 ave 137093 max 137093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137093 Ave neighs/atom = 68.5465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8059.0998 -8059.0998 -8128.008 -8128.008 266.68185 266.68185 23631.934 23631.934 -3040.0765 -3040.0765 5000 -8062.2631 -8062.2631 -8132.6942 -8132.6942 272.57575 272.57575 23609.637 23609.637 -982.6055 -982.6055 Loop time of 10.1938 on 1 procs for 1000 steps with 2000 atoms Performance: 8.476 ns/day, 2.832 hours/ns, 98.099 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.002 | 10.002 | 10.002 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043084 | 0.043084 | 0.043084 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10554 | 0.10554 | 0.10554 | 0.0 | 1.04 Other | | 0.04285 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137062 ave 137062 max 137062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137062 Ave neighs/atom = 68.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 265.945922941546, Press = 136.485635544565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8062.2631 -8062.2631 -8132.6942 -8132.6942 272.57575 272.57575 23609.637 23609.637 -982.6055 -982.6055 6000 -8061.0002 -8061.0002 -8128.8976 -8128.8976 262.76981 262.76981 23600.736 23600.736 -62.289215 -62.289215 Loop time of 9.57516 on 1 procs for 1000 steps with 2000 atoms Performance: 9.023 ns/day, 2.660 hours/ns, 104.437 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4216 | 9.4216 | 9.4216 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032944 | 0.032944 | 0.032944 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10788 | 0.10788 | 0.10788 | 0.0 | 1.13 Other | | 0.01268 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136922 ave 136922 max 136922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136922 Ave neighs/atom = 68.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.730267038548, Press = -1.5589030773601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8061.0002 -8061.0002 -8128.8976 -8128.8976 262.76981 262.76981 23600.736 23600.736 -62.289215 -62.289215 7000 -8060.9479 -8060.9479 -8132.9875 -8132.9875 278.8005 278.8005 23596.191 23596.191 458.01794 458.01794 Loop time of 8.72103 on 1 procs for 1000 steps with 2000 atoms Performance: 9.907 ns/day, 2.423 hours/ns, 114.665 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.586 | 8.586 | 8.586 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033088 | 0.033088 | 0.033088 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089035 | 0.089035 | 0.089035 | 0.0 | 1.02 Other | | 0.01287 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136956 ave 136956 max 136956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136956 Ave neighs/atom = 68.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.488383969346, Press = 1.11648199503353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8060.9479 -8060.9479 -8132.9875 -8132.9875 278.8005 278.8005 23596.191 23596.191 458.01794 458.01794 8000 -8061.9096 -8061.9096 -8133.0565 -8133.0565 275.34581 275.34581 23591.499 23591.499 564.64659 564.64659 Loop time of 8.71559 on 1 procs for 1000 steps with 2000 atoms Performance: 9.913 ns/day, 2.421 hours/ns, 114.737 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.582 | 8.582 | 8.582 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033068 | 0.033068 | 0.033068 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.087658 | 0.087658 | 0.087658 | 0.0 | 1.01 Other | | 0.01285 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136738 ave 136738 max 136738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136738 Ave neighs/atom = 68.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.970308598894, Press = 3.5983898718391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8061.9096 -8061.9096 -8133.0565 -8133.0565 275.34581 275.34581 23591.499 23591.499 564.64659 564.64659 9000 -8059.8728 -8059.8728 -8132.8831 -8132.8831 282.55756 282.55756 23602.543 23602.543 -125.18784 -125.18784 Loop time of 8.69519 on 1 procs for 1000 steps with 2000 atoms Performance: 9.937 ns/day, 2.415 hours/ns, 115.006 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.562 | 8.562 | 8.562 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032729 | 0.032729 | 0.032729 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.087685 | 0.087685 | 0.087685 | 0.0 | 1.01 Other | | 0.01274 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136897 ave 136897 max 136897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136897 Ave neighs/atom = 68.4485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.590546518276, Press = -1.59354381071131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8059.8728 -8059.8728 -8132.8831 -8132.8831 282.55756 282.55756 23602.543 23602.543 -125.18784 -125.18784 10000 -8066.3935 -8066.3935 -8132.4697 -8132.4697 255.72182 255.72182 23585.283 23585.283 1074.6537 1074.6537 Loop time of 8.68075 on 1 procs for 1000 steps with 2000 atoms Performance: 9.953 ns/day, 2.411 hours/ns, 115.197 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5079 | 8.5079 | 8.5079 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052506 | 0.052506 | 0.052506 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10756 | 0.10756 | 0.10756 | 0.0 | 1.24 Other | | 0.01272 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136819 ave 136819 max 136819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136819 Ave neighs/atom = 68.4095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.727483652531, Press = 3.02835373134854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8066.3935 -8066.3935 -8132.4697 -8132.4697 255.72182 255.72182 23585.283 23585.283 1074.6537 1074.6537 11000 -8059.8212 -8059.8212 -8132.2789 -8132.2789 280.41878 280.41878 23593.883 23593.883 548.37208 548.37208 Loop time of 9.14379 on 1 procs for 1000 steps with 2000 atoms Performance: 9.449 ns/day, 2.540 hours/ns, 109.364 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0093 | 9.0093 | 9.0093 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032891 | 0.032891 | 0.032891 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088732 | 0.088732 | 0.088732 | 0.0 | 0.97 Other | | 0.01286 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136958 ave 136958 max 136958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136958 Ave neighs/atom = 68.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.602020987359, Press = 6.9969997325311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8059.8212 -8059.8212 -8132.2789 -8132.2789 280.41878 280.41878 23593.883 23593.883 548.37208 548.37208 12000 -8060.7093 -8060.7093 -8130.0201 -8130.0201 268.23987 268.23987 23596.505 23596.505 150.97538 150.97538 Loop time of 9.74046 on 1 procs for 1000 steps with 2000 atoms Performance: 8.870 ns/day, 2.706 hours/ns, 102.665 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5854 | 9.5854 | 9.5854 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03478 | 0.03478 | 0.03478 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10756 | 0.10756 | 0.10756 | 0.0 | 1.10 Other | | 0.01269 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136926 ave 136926 max 136926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136926 Ave neighs/atom = 68.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.61964814459, Press = 9.29157687793604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8060.7093 -8060.7093 -8130.0201 -8130.0201 268.23987 268.23987 23596.505 23596.505 150.97538 150.97538 13000 -8060.963 -8060.963 -8132.0698 -8132.0698 275.19056 275.19056 23624.134 23624.134 -2175.9566 -2175.9566 Loop time of 8.9314 on 1 procs for 1000 steps with 2000 atoms Performance: 9.674 ns/day, 2.481 hours/ns, 111.965 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7983 | 8.7983 | 8.7983 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032757 | 0.032757 | 0.032757 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087653 | 0.087653 | 0.087653 | 0.0 | 0.98 Other | | 0.01264 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137011 ave 137011 max 137011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137011 Ave neighs/atom = 68.5055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.767954157734, Press = 6.02282808703578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8060.963 -8060.963 -8132.0698 -8132.0698 275.19056 275.19056 23624.134 23624.134 -2175.9566 -2175.9566 14000 -8058.3143 -8058.3143 -8129.2451 -8129.2451 274.5095 274.5095 23632.238 23632.238 -2924.8338 -2924.8338 Loop time of 8.73163 on 1 procs for 1000 steps with 2000 atoms Performance: 9.895 ns/day, 2.425 hours/ns, 114.526 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6004 | 8.6004 | 8.6004 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032297 | 0.032297 | 0.032297 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.08632 | 0.08632 | 0.08632 | 0.0 | 0.99 Other | | 0.01263 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136877 ave 136877 max 136877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136877 Ave neighs/atom = 68.4385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.815899273627, Press = 0.337352529240159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8058.3143 -8058.3143 -8129.2451 -8129.2451 274.5095 274.5095 23632.238 23632.238 -2924.8338 -2924.8338 15000 -8061.8312 -8061.8312 -8130.5944 -8130.5944 266.12059 266.12059 23616.426 23616.426 -1451.5202 -1451.5202 Loop time of 8.90199 on 1 procs for 1000 steps with 2000 atoms Performance: 9.706 ns/day, 2.473 hours/ns, 112.334 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7489 | 8.7489 | 8.7489 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032442 | 0.032442 | 0.032442 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10796 | 0.10796 | 0.10796 | 0.0 | 1.21 Other | | 0.01264 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136788 ave 136788 max 136788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136788 Ave neighs/atom = 68.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.049860919499, Press = -3.52742871537821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8061.8312 -8061.8312 -8130.5944 -8130.5944 266.12059 266.12059 23616.426 23616.426 -1451.5202 -1451.5202 16000 -8060.2984 -8060.2984 -8130.1768 -8130.1768 270.43666 270.43666 23598.259 23598.259 228.86123 228.86123 Loop time of 9.98808 on 1 procs for 1000 steps with 2000 atoms Performance: 8.650 ns/day, 2.774 hours/ns, 100.119 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7975 | 9.7975 | 9.7975 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052787 | 0.052787 | 0.052787 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12506 | 0.12506 | 0.12506 | 0.0 | 1.25 Other | | 0.01273 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136909 ave 136909 max 136909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136909 Ave neighs/atom = 68.4545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.263707925114, Press = -1.70359102695217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8060.2984 -8060.2984 -8130.1768 -8130.1768 270.43666 270.43666 23598.259 23598.259 228.86123 228.86123 17000 -8061.8026 -8061.8026 -8129.8038 -8129.8038 263.17153 263.17153 23588.633 23588.633 816.07057 816.07057 Loop time of 9.62888 on 1 procs for 1000 steps with 2000 atoms Performance: 8.973 ns/day, 2.675 hours/ns, 103.854 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4964 | 9.4964 | 9.4964 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03253 | 0.03253 | 0.03253 | 0.0 | 0.34 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.087265 | 0.087265 | 0.087265 | 0.0 | 0.91 Other | | 0.01264 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136842 ave 136842 max 136842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136842 Ave neighs/atom = 68.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.387239202145, Press = -0.0954565614985151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8061.8026 -8061.8026 -8129.8038 -8129.8038 263.17153 263.17153 23588.633 23588.633 816.07057 816.07057 18000 -8062.6089 -8062.6089 -8131.5898 -8131.5898 266.96327 266.96327 23593.405 23593.405 478.12232 478.12232 Loop time of 9.22693 on 1 procs for 1000 steps with 2000 atoms Performance: 9.364 ns/day, 2.563 hours/ns, 108.378 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0945 | 9.0945 | 9.0945 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03253 | 0.03253 | 0.03253 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087082 | 0.087082 | 0.087082 | 0.0 | 0.94 Other | | 0.01274 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137031 ave 137031 max 137031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137031 Ave neighs/atom = 68.5155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.490452655787, Press = 1.24224506961763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8062.6089 -8062.6089 -8131.5898 -8131.5898 266.96327 266.96327 23593.405 23593.405 478.12232 478.12232 19000 -8059.5627 -8059.5627 -8132.6821 -8132.6821 282.9797 282.9797 23590.112 23590.112 966.73169 966.73169 Loop time of 9.73974 on 1 procs for 1000 steps with 2000 atoms Performance: 8.871 ns/day, 2.705 hours/ns, 102.672 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5469 | 9.5469 | 9.5469 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05283 | 0.05283 | 0.05283 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12726 | 0.12726 | 0.12726 | 0.0 | 1.31 Other | | 0.01272 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136905 ave 136905 max 136905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136905 Ave neighs/atom = 68.4525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.42912247678, Press = 2.62410282408151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8059.5627 -8059.5627 -8132.6821 -8132.6821 282.9797 282.9797 23590.112 23590.112 966.73169 966.73169 20000 -8060.5974 -8060.5974 -8130.5135 -8130.5135 270.58228 270.58228 23602.891 23602.891 -237.07207 -237.07207 Loop time of 9.28045 on 1 procs for 1000 steps with 2000 atoms Performance: 9.310 ns/day, 2.578 hours/ns, 107.753 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1474 | 9.1474 | 9.1474 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032701 | 0.032701 | 0.032701 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087606 | 0.087606 | 0.087606 | 0.0 | 0.94 Other | | 0.01269 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 68.4735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.316480223702, Press = 5.18174233545164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8060.5974 -8060.5974 -8130.5135 -8130.5135 270.58228 270.58228 23602.891 23602.891 -237.07207 -237.07207 21000 -8061.4888 -8061.4888 -8132.337 -8132.337 274.18986 274.18986 23624.979 23624.979 -2250.8243 -2250.8243 Loop time of 9.15299 on 1 procs for 1000 steps with 2000 atoms Performance: 9.440 ns/day, 2.542 hours/ns, 109.254 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0189 | 9.0189 | 9.0189 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032839 | 0.032839 | 0.032839 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088319 | 0.088319 | 0.088319 | 0.0 | 0.96 Other | | 0.0129 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136910 ave 136910 max 136910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136910 Ave neighs/atom = 68.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.309102649745, Press = 2.69478853769845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8061.4888 -8061.4888 -8132.337 -8132.337 274.18986 274.18986 23624.979 23624.979 -2250.8243 -2250.8243 22000 -8059.5615 -8059.5615 -8128.4116 -8128.4116 266.45695 266.45695 23624.984 23624.984 -2464.1546 -2464.1546 Loop time of 9.64619 on 1 procs for 1000 steps with 2000 atoms Performance: 8.957 ns/day, 2.679 hours/ns, 103.668 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5115 | 9.5115 | 9.5115 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033346 | 0.033346 | 0.033346 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.088479 | 0.088479 | 0.088479 | 0.0 | 0.92 Other | | 0.01284 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136817 ave 136817 max 136817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136817 Ave neighs/atom = 68.4085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.294453841178, Press = -0.487757941275777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8059.5615 -8059.5615 -8128.4116 -8128.4116 266.45695 266.45695 23624.984 23624.984 -2464.1546 -2464.1546 23000 -8060.2259 -8060.2259 -8130.1487 -8130.1487 270.60869 270.60869 23613.724 23613.724 -1286.0683 -1286.0683 Loop time of 9.74915 on 1 procs for 1000 steps with 2000 atoms Performance: 8.862 ns/day, 2.708 hours/ns, 102.573 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5964 | 9.5964 | 9.5964 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032717 | 0.032717 | 0.032717 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10714 | 0.10714 | 0.10714 | 0.0 | 1.10 Other | | 0.01283 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136949 ave 136949 max 136949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136949 Ave neighs/atom = 68.4745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.265736705184, Press = -0.697037263119812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8060.2259 -8060.2259 -8130.1487 -8130.1487 270.60869 270.60869 23613.724 23613.724 -1286.0683 -1286.0683 24000 -8060.9207 -8060.9207 -8133.9709 -8133.9709 282.71189 282.71189 23598.983 23598.983 -16.788486 -16.788486 Loop time of 9.65481 on 1 procs for 1000 steps with 2000 atoms Performance: 8.949 ns/day, 2.682 hours/ns, 103.575 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5206 | 9.5206 | 9.5206 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033019 | 0.033019 | 0.033019 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08831 | 0.08831 | 0.08831 | 0.0 | 0.91 Other | | 0.01289 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136876 ave 136876 max 136876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136876 Ave neighs/atom = 68.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.408902766433, Press = -0.172987783976726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8060.9207 -8060.9207 -8133.9709 -8133.9709 282.71189 282.71189 23598.983 23598.983 -16.788486 -16.788486 25000 -8059.1305 -8059.1305 -8128.0593 -8128.0593 266.76171 266.76171 23603.895 23603.895 -348.03881 -348.03881 Loop time of 9.48743 on 1 procs for 1000 steps with 2000 atoms Performance: 9.107 ns/day, 2.635 hours/ns, 105.403 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3543 | 9.3543 | 9.3543 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032901 | 0.032901 | 0.032901 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087563 | 0.087563 | 0.087563 | 0.0 | 0.92 Other | | 0.01268 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136829 ave 136829 max 136829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136829 Ave neighs/atom = 68.4145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.467722146289, Press = 0.199204048048862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8059.1305 -8059.1305 -8128.0593 -8128.0593 266.76171 266.76171 23603.895 23603.895 -348.03881 -348.03881 26000 -8061.8427 -8061.8427 -8132.2492 -8132.2492 272.48042 272.48042 23596.718 23596.718 285.27641 285.27641 Loop time of 9.74858 on 1 procs for 1000 steps with 2000 atoms Performance: 8.863 ns/day, 2.708 hours/ns, 102.579 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.616 | 9.616 | 9.616 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032925 | 0.032925 | 0.032925 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.087034 | 0.087034 | 0.087034 | 0.0 | 0.89 Other | | 0.01261 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136896 ave 136896 max 136896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136896 Ave neighs/atom = 68.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.449262623391, Press = 0.373368661632437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8061.8427 -8061.8427 -8132.2492 -8132.2492 272.48042 272.48042 23596.718 23596.718 285.27641 285.27641 27000 -8061.2563 -8061.2563 -8127.5889 -8127.5889 256.71422 256.71422 23604.769 23604.769 -646.54138 -646.54138 Loop time of 8.94717 on 1 procs for 1000 steps with 2000 atoms Performance: 9.657 ns/day, 2.485 hours/ns, 111.767 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7932 | 8.7932 | 8.7932 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032608 | 0.032608 | 0.032608 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10857 | 0.10857 | 0.10857 | 0.0 | 1.21 Other | | 0.01281 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136839 ave 136839 max 136839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136839 Ave neighs/atom = 68.4195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.429200114009, Press = 0.058266429946193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8061.2563 -8061.2563 -8127.5889 -8127.5889 256.71422 256.71422 23604.769 23604.769 -646.54138 -646.54138 28000 -8058.5969 -8058.5969 -8128.4436 -8128.4436 270.31395 270.31395 23594.86 23594.86 589.54691 589.54691 Loop time of 9.87243 on 1 procs for 1000 steps with 2000 atoms Performance: 8.752 ns/day, 2.742 hours/ns, 101.292 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7381 | 9.7381 | 9.7381 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033294 | 0.033294 | 0.033294 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088225 | 0.088225 | 0.088225 | 0.0 | 0.89 Other | | 0.01278 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136921 ave 136921 max 136921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136921 Ave neighs/atom = 68.4605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.436772713132, Press = -0.18186844496337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8058.5969 -8058.5969 -8128.4436 -8128.4436 270.31395 270.31395 23594.86 23594.86 589.54691 589.54691 29000 -8062.0403 -8062.0403 -8129.177 -8129.177 259.82588 259.82588 23595.281 23595.281 323.57182 323.57182 Loop time of 9.32291 on 1 procs for 1000 steps with 2000 atoms Performance: 9.267 ns/day, 2.590 hours/ns, 107.263 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1488 | 9.1488 | 9.1488 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052934 | 0.052934 | 0.052934 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1082 | 0.1082 | 0.1082 | 0.0 | 1.16 Other | | 0.01296 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136964 ave 136964 max 136964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136964 Ave neighs/atom = 68.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.443800598721, Press = 0.101461633809701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8062.0403 -8062.0403 -8129.177 -8129.177 259.82588 259.82588 23595.281 23595.281 323.57182 323.57182 30000 -8058.378 -8058.378 -8127.5128 -8127.5128 267.5589 267.5589 23598.683 23598.683 226.13258 226.13258 Loop time of 9.57976 on 1 procs for 1000 steps with 2000 atoms Performance: 9.019 ns/day, 2.661 hours/ns, 104.387 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4018 | 9.4018 | 9.4018 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073763 | 0.073763 | 0.073763 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0908 | 0.0908 | 0.0908 | 0.0 | 0.95 Other | | 0.01338 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 68.4735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.444546719692, Press = 0.775432977889354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8058.378 -8058.378 -8127.5128 -8127.5128 267.5589 267.5589 23598.683 23598.683 226.13258 226.13258 31000 -8061.0983 -8061.0983 -8126.0598 -8126.0598 251.40788 251.40788 23608.5 23608.5 -846.42646 -846.42646 Loop time of 9.09981 on 1 procs for 1000 steps with 2000 atoms Performance: 9.495 ns/day, 2.528 hours/ns, 109.892 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9652 | 8.9652 | 8.9652 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032985 | 0.032985 | 0.032985 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088579 | 0.088579 | 0.088579 | 0.0 | 0.97 Other | | 0.01298 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137021 ave 137021 max 137021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137021 Ave neighs/atom = 68.5105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.524947128782, Press = 0.682387863296454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8061.0983 -8061.0983 -8126.0598 -8126.0598 251.40788 251.40788 23608.5 23608.5 -846.42646 -846.42646 32000 -8058.8178 -8058.8178 -8129.4629 -8129.4629 273.40396 273.40396 23627.472 23627.472 -2498.2865 -2498.2865 Loop time of 9.83526 on 1 procs for 1000 steps with 2000 atoms Performance: 8.785 ns/day, 2.732 hours/ns, 101.675 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7026 | 9.7026 | 9.7026 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03261 | 0.03261 | 0.03261 | 0.0 | 0.33 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.087233 | 0.087233 | 0.087233 | 0.0 | 0.89 Other | | 0.01279 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137033 ave 137033 max 137033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137033 Ave neighs/atom = 68.5165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.514064191519, Press = 0.0851789003824615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8058.8178 -8058.8178 -8129.4629 -8129.4629 273.40396 273.40396 23627.472 23627.472 -2498.2865 -2498.2865 33000 -8061.3087 -8061.3087 -8131.1538 -8131.1538 270.30785 270.30785 23629.72 23629.72 -2736.3386 -2736.3386 Loop time of 9.316 on 1 procs for 1000 steps with 2000 atoms Performance: 9.274 ns/day, 2.588 hours/ns, 107.342 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.182 | 9.182 | 9.182 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033035 | 0.033035 | 0.033035 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.088105 | 0.088105 | 0.088105 | 0.0 | 0.95 Other | | 0.01288 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136832 ave 136832 max 136832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136832 Ave neighs/atom = 68.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.540408214099, Press = -2.20178143809066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8061.3087 -8061.3087 -8131.1538 -8131.1538 270.30785 270.30785 23629.72 23629.72 -2736.3386 -2736.3386 34000 -8055.2481 -8055.2481 -8128.8626 -8128.8626 284.89568 284.89568 23607.836 23607.836 -526.37009 -526.37009 Loop time of 9.34772 on 1 procs for 1000 steps with 2000 atoms Performance: 9.243 ns/day, 2.597 hours/ns, 106.978 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2134 | 9.2134 | 9.2134 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033239 | 0.033239 | 0.033239 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088177 | 0.088177 | 0.088177 | 0.0 | 0.94 Other | | 0.01287 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136825 ave 136825 max 136825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136825 Ave neighs/atom = 68.4125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.582972487865, Press = -2.48747434049493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8055.2481 -8055.2481 -8128.8626 -8128.8626 284.89568 284.89568 23607.836 23607.836 -526.37009 -526.37009 35000 -8061.3414 -8061.3414 -8131.0895 -8131.0895 269.93257 269.93257 23588.579 23588.579 926.31978 926.31978 Loop time of 9.12492 on 1 procs for 1000 steps with 2000 atoms Performance: 9.469 ns/day, 2.535 hours/ns, 109.590 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9919 | 8.9919 | 8.9919 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032694 | 0.032694 | 0.032694 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087585 | 0.087585 | 0.087585 | 0.0 | 0.96 Other | | 0.01275 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136901 ave 136901 max 136901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136901 Ave neighs/atom = 68.4505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.629873473605, Press = -0.885290611179791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8061.3414 -8061.3414 -8131.0895 -8131.0895 269.93257 269.93257 23588.579 23588.579 926.31978 926.31978 36000 -8057.8913 -8057.8913 -8127.6471 -8127.6471 269.96216 269.96216 23590.914 23590.914 946.72347 946.72347 Loop time of 9.26989 on 1 procs for 1000 steps with 2000 atoms Performance: 9.320 ns/day, 2.575 hours/ns, 107.876 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1365 | 9.1365 | 9.1365 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032732 | 0.032732 | 0.032732 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087988 | 0.087988 | 0.087988 | 0.0 | 0.95 Other | | 0.01265 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136954 ave 136954 max 136954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136954 Ave neighs/atom = 68.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.676878753082, Press = 0.229177821667403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8057.8913 -8057.8913 -8127.6471 -8127.6471 269.96216 269.96216 23590.914 23590.914 946.72347 946.72347 37000 -8061.1622 -8061.1622 -8131.5288 -8131.5288 272.32623 272.32623 23590.495 23590.495 778.62941 778.62941 Loop time of 9.09476 on 1 procs for 1000 steps with 2000 atoms Performance: 9.500 ns/day, 2.526 hours/ns, 109.953 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9609 | 8.9609 | 8.9609 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032881 | 0.032881 | 0.032881 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088102 | 0.088102 | 0.088102 | 0.0 | 0.97 Other | | 0.01281 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136985 ave 136985 max 136985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136985 Ave neighs/atom = 68.4925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.695195392044, Press = 0.438375696798102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8061.1622 -8061.1622 -8131.5288 -8131.5288 272.32623 272.32623 23590.495 23590.495 778.62941 778.62941 38000 -8058.1152 -8058.1152 -8130.5031 -8130.5031 280.14853 280.14853 23597.438 23597.438 43.428062 43.428062 Loop time of 10.4944 on 1 procs for 1000 steps with 2000 atoms Performance: 8.233 ns/day, 2.915 hours/ns, 95.289 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.36 | 10.36 | 10.36 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03254 | 0.03254 | 0.03254 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088511 | 0.088511 | 0.088511 | 0.0 | 0.84 Other | | 0.01303 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136974 ave 136974 max 136974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136974 Ave neighs/atom = 68.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.756320778073, Press = 1.21735741764944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8058.1152 -8058.1152 -8130.5031 -8130.5031 280.14853 280.14853 23597.438 23597.438 43.428062 43.428062 39000 -8061.3659 -8061.3659 -8132.7191 -8132.7191 276.14417 276.14417 23619.996 23619.996 -1828.8767 -1828.8767 Loop time of 8.89784 on 1 procs for 1000 steps with 2000 atoms Performance: 9.710 ns/day, 2.472 hours/ns, 112.387 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7438 | 8.7438 | 8.7438 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032988 | 0.032988 | 0.032988 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1078 | 0.1078 | 0.1078 | 0.0 | 1.21 Other | | 0.01321 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137021 ave 137021 max 137021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137021 Ave neighs/atom = 68.5105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.771415481267, Press = 1.52454060770336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8061.3659 -8061.3659 -8132.7191 -8132.7191 276.14417 276.14417 23619.996 23619.996 -1828.8767 -1828.8767 40000 -8059.4915 -8059.4915 -8129.9186 -8129.9186 272.56043 272.56043 23634.346 23634.346 -3224.983 -3224.983 Loop time of 9.13147 on 1 procs for 1000 steps with 2000 atoms Performance: 9.462 ns/day, 2.537 hours/ns, 109.511 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9988 | 8.9988 | 8.9988 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032685 | 0.032685 | 0.032685 | 0.0 | 0.36 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.087142 | 0.087142 | 0.087142 | 0.0 | 0.95 Other | | 0.01281 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136798 ave 136798 max 136798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136798 Ave neighs/atom = 68.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.781787664389, Press = 0.139943486428634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8059.4915 -8059.4915 -8129.9186 -8129.9186 272.56043 272.56043 23634.346 23634.346 -3224.983 -3224.983 41000 -8060.9619 -8060.9619 -8131.7439 -8131.7439 273.93363 273.93363 23624.048 23624.048 -2371.7515 -2371.7515 Loop time of 9.94281 on 1 procs for 1000 steps with 2000 atoms Performance: 8.690 ns/day, 2.762 hours/ns, 100.575 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7819 | 9.7819 | 9.7819 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032565 | 0.032565 | 0.032565 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11541 | 0.11541 | 0.11541 | 0.0 | 1.16 Other | | 0.01288 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136941 ave 136941 max 136941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136941 Ave neighs/atom = 68.4705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.778181588502, Press = -1.19488726721675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8060.9619 -8060.9619 -8131.7439 -8131.7439 273.93363 273.93363 23624.048 23624.048 -2371.7515 -2371.7515 42000 -8060.0462 -8060.0462 -8131.1193 -8131.1193 275.06042 275.06042 23600.473 23600.473 -261.57927 -261.57927 Loop time of 8.65989 on 1 procs for 1000 steps with 2000 atoms Performance: 9.977 ns/day, 2.406 hours/ns, 115.475 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5275 | 8.5275 | 8.5275 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032435 | 0.032435 | 0.032435 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.087171 | 0.087171 | 0.087171 | 0.0 | 1.01 Other | | 0.01273 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136854 ave 136854 max 136854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136854 Ave neighs/atom = 68.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.754117477576, Press = -1.26510830131344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8060.0462 -8060.0462 -8131.1193 -8131.1193 275.06042 275.06042 23600.473 23600.473 -261.57927 -261.57927 43000 -8059.9488 -8059.9488 -8128.5226 -8128.5226 265.38777 265.38777 23595.684 23595.684 194.31238 194.31238 Loop time of 8.65005 on 1 procs for 1000 steps with 2000 atoms Performance: 9.988 ns/day, 2.403 hours/ns, 115.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5161 | 8.5161 | 8.5161 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032755 | 0.032755 | 0.032755 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.088239 | 0.088239 | 0.088239 | 0.0 | 1.02 Other | | 0.01291 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 68.4805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.755147257093, Press = -0.578757703350191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8059.9488 -8059.9488 -8128.5226 -8128.5226 265.38777 265.38777 23595.684 23595.684 194.31238 194.31238 44000 -8063.5391 -8063.5391 -8132.9173 -8132.9173 268.50096 268.50096 23590.281 23590.281 749.52742 749.52742 Loop time of 8.55346 on 1 procs for 1000 steps with 2000 atoms Performance: 10.101 ns/day, 2.376 hours/ns, 116.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4203 | 8.4203 | 8.4203 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032775 | 0.032775 | 0.032775 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.0876 | 0.0876 | 0.0876 | 0.0 | 1.02 Other | | 0.01278 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136956 ave 136956 max 136956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136956 Ave neighs/atom = 68.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.719496101239, Press = -0.141286789301496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8063.5391 -8063.5391 -8132.9173 -8132.9173 268.50096 268.50096 23590.281 23590.281 749.52742 749.52742 45000 -8060.1961 -8060.1961 -8130.6449 -8130.6449 272.6443 272.6443 23596.612 23596.612 204.06496 204.06496 Loop time of 8.47673 on 1 procs for 1000 steps with 2000 atoms Performance: 10.193 ns/day, 2.355 hours/ns, 117.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.344 | 8.344 | 8.344 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032742 | 0.032742 | 0.032742 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087217 | 0.087217 | 0.087217 | 0.0 | 1.03 Other | | 0.01277 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136928 ave 136928 max 136928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136928 Ave neighs/atom = 68.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.639825893096, Press = 0.175758062293672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8060.1961 -8060.1961 -8130.6449 -8130.6449 272.6443 272.6443 23596.612 23596.612 204.06496 204.06496 46000 -8063.4107 -8063.4107 -8132.0233 -8132.0233 265.53786 265.53786 23597.197 23597.197 38.371259 38.371259 Loop time of 8.64499 on 1 procs for 1000 steps with 2000 atoms Performance: 9.994 ns/day, 2.401 hours/ns, 115.674 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5114 | 8.5114 | 8.5114 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032799 | 0.032799 | 0.032799 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.087859 | 0.087859 | 0.087859 | 0.0 | 1.02 Other | | 0.01288 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136942 ave 136942 max 136942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136942 Ave neighs/atom = 68.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.603986871717, Press = 0.66683906102638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8063.4107 -8063.4107 -8132.0233 -8132.0233 265.53786 265.53786 23597.197 23597.197 38.371259 38.371259 47000 -8060.2222 -8060.2222 -8132.7713 -8132.7713 280.77256 280.77256 23621.143 23621.143 -1999.6972 -1999.6972 Loop time of 8.5059 on 1 procs for 1000 steps with 2000 atoms Performance: 10.158 ns/day, 2.363 hours/ns, 117.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3736 | 8.3736 | 8.3736 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032232 | 0.032232 | 0.032232 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08718 | 0.08718 | 0.08718 | 0.0 | 1.02 Other | | 0.01292 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136918 ave 136918 max 136918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136918 Ave neighs/atom = 68.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.580211149046, Press = 0.748819962143483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8060.2222 -8060.2222 -8132.7713 -8132.7713 280.77256 280.77256 23621.143 23621.143 -1999.6972 -1999.6972 48000 -8062.0118 -8062.0118 -8132.6568 -8132.6568 273.40363 273.40363 23633.998 23633.998 -3143.4927 -3143.4927 Loop time of 8.60616 on 1 procs for 1000 steps with 2000 atoms Performance: 10.039 ns/day, 2.391 hours/ns, 116.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4714 | 8.4714 | 8.4714 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033284 | 0.033284 | 0.033284 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088349 | 0.088349 | 0.088349 | 0.0 | 1.03 Other | | 0.01313 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136884 ave 136884 max 136884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136884 Ave neighs/atom = 68.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.571268050041, Press = -0.139681179437718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8062.0118 -8062.0118 -8132.6568 -8132.6568 273.40363 273.40363 23633.998 23633.998 -3143.4927 -3143.4927 49000 -8059.6048 -8059.6048 -8132.2251 -8132.2251 281.04811 281.04811 23623.266 23623.266 -2177.2361 -2177.2361 Loop time of 8.46325 on 1 procs for 1000 steps with 2000 atoms Performance: 10.209 ns/day, 2.351 hours/ns, 118.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3314 | 8.3314 | 8.3314 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032254 | 0.032254 | 0.032254 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.08681 | 0.08681 | 0.08681 | 0.0 | 1.03 Other | | 0.01277 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136728 ave 136728 max 136728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136728 Ave neighs/atom = 68.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.557886431845, Press = -1.19719501436457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8059.6048 -8059.6048 -8132.2251 -8132.2251 281.04811 281.04811 23623.266 23623.266 -2177.2361 -2177.2361 50000 -8061.0707 -8061.0707 -8131.4145 -8131.4145 272.23778 272.23778 23602.961 23602.961 -332.51108 -332.51108 Loop time of 8.39691 on 1 procs for 1000 steps with 2000 atoms Performance: 10.289 ns/day, 2.332 hours/ns, 119.091 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2647 | 8.2647 | 8.2647 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032538 | 0.032538 | 0.032538 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086941 | 0.086941 | 0.086941 | 0.0 | 1.04 Other | | 0.01274 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136805 ave 136805 max 136805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136805 Ave neighs/atom = 68.4025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.493258920824, Press = -0.847304048941751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8061.0707 -8061.0707 -8131.4145 -8131.4145 272.23778 272.23778 23602.961 23602.961 -332.51108 -332.51108 51000 -8062.5333 -8062.5333 -8131.8536 -8131.8536 268.27672 268.27672 23597.51 23597.51 -0.41940145 -0.41940145 Loop time of 8.46813 on 1 procs for 1000 steps with 2000 atoms Performance: 10.203 ns/day, 2.352 hours/ns, 118.090 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3341 | 8.3341 | 8.3341 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034404 | 0.034404 | 0.034404 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086828 | 0.086828 | 0.086828 | 0.0 | 1.03 Other | | 0.01275 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136885 ave 136885 max 136885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136885 Ave neighs/atom = 68.4425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.479019884903, Press = -0.61702111687198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8062.5333 -8062.5333 -8131.8536 -8131.8536 268.27672 268.27672 23597.51 23597.51 -0.41940145 -0.41940145 52000 -8058.5557 -8058.5557 -8130.0854 -8130.0854 276.82734 276.82734 23595.154 23595.154 385.82123 385.82123 Loop time of 8.4915 on 1 procs for 1000 steps with 2000 atoms Performance: 10.175 ns/day, 2.359 hours/ns, 117.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3593 | 8.3593 | 8.3593 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032417 | 0.032417 | 0.032417 | 0.0 | 0.38 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.086792 | 0.086792 | 0.086792 | 0.0 | 1.02 Other | | 0.01291 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136881 ave 136881 max 136881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136881 Ave neighs/atom = 68.4405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.481603220713, Press = -0.237994117547102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8058.5557 -8058.5557 -8130.0854 -8130.0854 276.82734 276.82734 23595.154 23595.154 385.82123 385.82123 53000 -8061.3506 -8061.3506 -8132.9106 -8132.9106 276.9446 276.9446 23592.801 23592.801 521.31261 521.31261 Loop time of 8.55459 on 1 procs for 1000 steps with 2000 atoms Performance: 10.100 ns/day, 2.376 hours/ns, 116.896 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4209 | 8.4209 | 8.4209 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032726 | 0.032726 | 0.032726 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.088047 | 0.088047 | 0.088047 | 0.0 | 1.03 Other | | 0.01286 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136976 ave 136976 max 136976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136976 Ave neighs/atom = 68.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.503412518347, Press = -0.046229417431545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8061.3506 -8061.3506 -8132.9106 -8132.9106 276.9446 276.9446 23592.801 23592.801 521.31261 521.31261 54000 -8060.0486 -8060.0486 -8132.4285 -8132.4285 280.11774 280.11774 23597.134 23597.134 239.86162 239.86162 Loop time of 8.63108 on 1 procs for 1000 steps with 2000 atoms Performance: 10.010 ns/day, 2.398 hours/ns, 115.860 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4978 | 8.4978 | 8.4978 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033058 | 0.033058 | 0.033058 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087576 | 0.087576 | 0.087576 | 0.0 | 1.01 Other | | 0.01264 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136868 ave 136868 max 136868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136868 Ave neighs/atom = 68.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.49486102686, Press = 0.257499715326552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8060.0486 -8060.0486 -8132.4285 -8132.4285 280.11774 280.11774 23597.134 23597.134 239.86162 239.86162 55000 -8062.075 -8062.075 -8133.1763 -8133.1763 275.1694 275.1694 23610.047 23610.047 -1003.0759 -1003.0759 Loop time of 8.57348 on 1 procs for 1000 steps with 2000 atoms Performance: 10.078 ns/day, 2.382 hours/ns, 116.639 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4392 | 8.4392 | 8.4392 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0329 | 0.0329 | 0.0329 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.088351 | 0.088351 | 0.088351 | 0.0 | 1.03 Other | | 0.013 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136888 ave 136888 max 136888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136888 Ave neighs/atom = 68.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.493924897484, Press = -0.00580404505006789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8062.075 -8062.075 -8133.1763 -8133.1763 275.1694 275.1694 23610.047 23610.047 -1003.0759 -1003.0759 56000 -8058.6003 -8058.6003 -8131.9661 -8131.9661 283.93294 283.93294 23622.877 23622.877 -2068.5082 -2068.5082 Loop time of 8.5701 on 1 procs for 1000 steps with 2000 atoms Performance: 10.082 ns/day, 2.381 hours/ns, 116.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.434 | 8.434 | 8.434 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032722 | 0.032722 | 0.032722 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090526 | 0.090526 | 0.090526 | 0.0 | 1.06 Other | | 0.01287 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136837 ave 136837 max 136837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136837 Ave neighs/atom = 68.4185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.464862079756, Press = -0.51502274553231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8058.6003 -8058.6003 -8131.9661 -8131.9661 283.93294 283.93294 23622.877 23622.877 -2068.5082 -2068.5082 57000 -8063.2135 -8063.2135 -8132.8076 -8132.8076 269.33634 269.33634 23620.159 23620.159 -1916.5655 -1916.5655 Loop time of 8.61953 on 1 procs for 1000 steps with 2000 atoms Performance: 10.024 ns/day, 2.394 hours/ns, 116.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4855 | 8.4855 | 8.4855 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032706 | 0.032706 | 0.032706 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.088422 | 0.088422 | 0.088422 | 0.0 | 1.03 Other | | 0.01293 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136838 ave 136838 max 136838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136838 Ave neighs/atom = 68.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.445647789544, Press = -1.35429592221579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8063.2135 -8063.2135 -8132.8076 -8132.8076 269.33634 269.33634 23620.159 23620.159 -1916.5655 -1916.5655 58000 -8060.1753 -8060.1753 -8129.1179 -8129.1179 266.815 266.815 23595.017 23595.017 469.5549 469.5549 Loop time of 8.55498 on 1 procs for 1000 steps with 2000 atoms Performance: 10.099 ns/day, 2.376 hours/ns, 116.891 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4213 | 8.4213 | 8.4213 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032625 | 0.032625 | 0.032625 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.088085 | 0.088085 | 0.088085 | 0.0 | 1.03 Other | | 0.01294 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136837 ave 136837 max 136837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136837 Ave neighs/atom = 68.4185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.439337998699, Press = -1.53827485375018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8060.1753 -8060.1753 -8129.1179 -8129.1179 266.815 266.815 23595.017 23595.017 469.5549 469.5549 59000 -8062.4033 -8062.4033 -8131.6339 -8131.6339 267.92935 267.92935 23576.98 23576.98 2019.5804 2019.5804 Loop time of 8.61837 on 1 procs for 1000 steps with 2000 atoms Performance: 10.025 ns/day, 2.394 hours/ns, 116.031 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4844 | 8.4844 | 8.4844 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033185 | 0.033185 | 0.033185 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087967 | 0.087967 | 0.087967 | 0.0 | 1.02 Other | | 0.01282 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136982 ave 136982 max 136982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136982 Ave neighs/atom = 68.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.452151532547, Press = -0.865687860090553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8062.4033 -8062.4033 -8131.6339 -8131.6339 267.92935 267.92935 23576.98 23576.98 2019.5804 2019.5804 60000 -8060.465 -8060.465 -8131.3848 -8131.3848 274.46685 274.46685 23573.298 23573.298 2461.1247 2461.1247 Loop time of 8.69375 on 1 procs for 1000 steps with 2000 atoms Performance: 9.938 ns/day, 2.415 hours/ns, 115.025 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5593 | 8.5593 | 8.5593 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032928 | 0.032928 | 0.032928 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.088529 | 0.088529 | 0.088529 | 0.0 | 1.02 Other | | 0.01299 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136965 ave 136965 max 136965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136965 Ave neighs/atom = 68.4825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.451936223942, Press = 0.037142552136535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8060.465 -8060.465 -8131.3848 -8131.3848 274.46685 274.46685 23573.298 23573.298 2461.1247 2461.1247 61000 -8063.0138 -8063.0138 -8131.2261 -8131.2261 263.98887 263.98887 23582.959 23582.959 1321.1659 1321.1659 Loop time of 8.46314 on 1 procs for 1000 steps with 2000 atoms Performance: 10.209 ns/day, 2.351 hours/ns, 118.160 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.331 | 8.331 | 8.331 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032436 | 0.032436 | 0.032436 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086916 | 0.086916 | 0.086916 | 0.0 | 1.03 Other | | 0.0128 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136912 ave 136912 max 136912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136912 Ave neighs/atom = 68.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.450795922293, Press = 0.539987506727804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8063.0138 -8063.0138 -8131.2261 -8131.2261 263.98887 263.98887 23582.959 23582.959 1321.1659 1321.1659 62000 -8061.2804 -8061.2804 -8132.6779 -8132.6779 276.31541 276.31541 23603.581 23603.581 -408.55424 -408.55424 Loop time of 8.54632 on 1 procs for 1000 steps with 2000 atoms Performance: 10.110 ns/day, 2.374 hours/ns, 117.009 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4126 | 8.4126 | 8.4126 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03301 | 0.03301 | 0.03301 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087546 | 0.087546 | 0.087546 | 0.0 | 1.02 Other | | 0.01311 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136927 ave 136927 max 136927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136927 Ave neighs/atom = 68.4635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.427045195458, Press = 2.00101065881338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8061.2804 -8061.2804 -8132.6779 -8132.6779 276.31541 276.31541 23603.581 23603.581 -408.55424 -408.55424 63000 -8062.7171 -8062.7171 -8132.3285 -8132.3285 269.40343 269.40343 23629.802 23629.802 -2890.4564 -2890.4564 Loop time of 8.524 on 1 procs for 1000 steps with 2000 atoms Performance: 10.136 ns/day, 2.368 hours/ns, 117.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3911 | 8.3911 | 8.3911 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032658 | 0.032658 | 0.032658 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.087426 | 0.087426 | 0.087426 | 0.0 | 1.03 Other | | 0.01277 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136849 ave 136849 max 136849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136849 Ave neighs/atom = 68.4245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.414426037171, Press = 0.76135832672285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8062.7171 -8062.7171 -8132.3285 -8132.3285 269.40343 269.40343 23629.802 23629.802 -2890.4564 -2890.4564 64000 -8058.2378 -8058.2378 -8131.6637 -8131.6637 284.16593 284.16593 23621.482 23621.482 -1883.8233 -1883.8233 Loop time of 8.50185 on 1 procs for 1000 steps with 2000 atoms Performance: 10.162 ns/day, 2.362 hours/ns, 117.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3679 | 8.3679 | 8.3679 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032742 | 0.032742 | 0.032742 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087342 | 0.087342 | 0.087342 | 0.0 | 1.03 Other | | 0.01382 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136787 ave 136787 max 136787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136787 Ave neighs/atom = 68.3935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.427182713796, Press = -0.224382442525345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8058.2378 -8058.2378 -8131.6637 -8131.6637 284.16593 284.16593 23621.482 23621.482 -1883.8233 -1883.8233 65000 -8063.4189 -8063.4189 -8133.1976 -8133.1976 270.05098 270.05098 23610.27 23610.27 -1062.3451 -1062.3451 Loop time of 8.43261 on 1 procs for 1000 steps with 2000 atoms Performance: 10.246 ns/day, 2.342 hours/ns, 118.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3005 | 8.3005 | 8.3005 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032584 | 0.032584 | 0.032584 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086808 | 0.086808 | 0.086808 | 0.0 | 1.03 Other | | 0.01274 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136870 ave 136870 max 136870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136870 Ave neighs/atom = 68.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.412768371147, Press = -0.626995189927104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8063.4189 -8063.4189 -8133.1976 -8133.1976 270.05098 270.05098 23610.27 23610.27 -1062.3451 -1062.3451 66000 -8058.9325 -8058.9325 -8131.8166 -8131.8166 282.06922 282.06922 23597.521 23597.521 231.45635 231.45635 Loop time of 8.42083 on 1 procs for 1000 steps with 2000 atoms Performance: 10.260 ns/day, 2.339 hours/ns, 118.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2887 | 8.2887 | 8.2887 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032518 | 0.032518 | 0.032518 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.086864 | 0.086864 | 0.086864 | 0.0 | 1.03 Other | | 0.01271 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136848 ave 136848 max 136848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136848 Ave neighs/atom = 68.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.402095756448, Press = -0.6654223236685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8058.9325 -8058.9325 -8131.8166 -8131.8166 282.06922 282.06922 23597.521 23597.521 231.45635 231.45635 67000 -8061.8951 -8061.8951 -8128.7917 -8128.7917 258.89679 258.89679 23576.094 23576.094 1942.4486 1942.4486 Loop time of 8.45107 on 1 procs for 1000 steps with 2000 atoms Performance: 10.224 ns/day, 2.348 hours/ns, 118.328 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3159 | 8.3159 | 8.3159 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035372 | 0.035372 | 0.035372 | 0.0 | 0.42 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.087085 | 0.087085 | 0.087085 | 0.0 | 1.03 Other | | 0.01273 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136902 ave 136902 max 136902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136902 Ave neighs/atom = 68.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.409041275657, Press = -0.800240883121238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8061.8951 -8061.8951 -8128.7917 -8128.7917 258.89679 258.89679 23576.094 23576.094 1942.4486 1942.4486 68000 -8058.6259 -8058.6259 -8130.6366 -8130.6366 278.68851 278.68851 23547.738 23547.738 4728.5516 4728.5516 Loop time of 8.51204 on 1 procs for 1000 steps with 2000 atoms Performance: 10.150 ns/day, 2.364 hours/ns, 117.481 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3782 | 8.3782 | 8.3782 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032492 | 0.032492 | 0.032492 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.088536 | 0.088536 | 0.088536 | 0.0 | 1.04 Other | | 0.01275 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137036 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 68.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.446859143965, Press = 0.196998265940336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8058.6259 -8058.6259 -8130.6366 -8130.6366 278.68851 278.68851 23547.738 23547.738 4728.5516 4728.5516 69000 -8060.8064 -8060.8064 -8129.3764 -8129.3764 265.37328 265.37328 23576.986 23576.986 2020.6277 2020.6277 Loop time of 8.52899 on 1 procs for 1000 steps with 2000 atoms Performance: 10.130 ns/day, 2.369 hours/ns, 117.247 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3967 | 8.3967 | 8.3967 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032449 | 0.032449 | 0.032449 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.086976 | 0.086976 | 0.086976 | 0.0 | 1.02 Other | | 0.01282 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137069 ave 137069 max 137069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137069 Ave neighs/atom = 68.5345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.442543255983, Press = 0.727073827713769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8060.8064 -8060.8064 -8129.3764 -8129.3764 265.37328 265.37328 23576.986 23576.986 2020.6277 2020.6277 70000 -8065.1612 -8065.1612 -8134.4755 -8134.4755 268.25335 268.25335 23599.472 23599.472 -220.54245 -220.54245 Loop time of 8.49374 on 1 procs for 1000 steps with 2000 atoms Performance: 10.172 ns/day, 2.359 hours/ns, 117.734 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3613 | 8.3613 | 8.3613 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032336 | 0.032336 | 0.032336 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.087328 | 0.087328 | 0.087328 | 0.0 | 1.03 Other | | 0.01277 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137015 ave 137015 max 137015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137015 Ave neighs/atom = 68.5075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.437353042114, Press = 0.651622134424567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8065.1612 -8065.1612 -8134.4755 -8134.4755 268.25335 268.25335 23599.472 23599.472 -220.54245 -220.54245 71000 -8060.5216 -8060.5216 -8132.1385 -8132.1385 277.1649 277.1649 23617.779 23617.779 -1682.9922 -1682.9922 Loop time of 8.40807 on 1 procs for 1000 steps with 2000 atoms Performance: 10.276 ns/day, 2.336 hours/ns, 118.933 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2765 | 8.2765 | 8.2765 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032314 | 0.032314 | 0.032314 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.086552 | 0.086552 | 0.086552 | 0.0 | 1.03 Other | | 0.0127 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136863 ave 136863 max 136863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136863 Ave neighs/atom = 68.4315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.395358962481, Press = 0.239983422937651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8060.5216 -8060.5216 -8132.1385 -8132.1385 277.1649 277.1649 23617.779 23617.779 -1682.9922 -1682.9922 72000 -8061.8381 -8061.8381 -8130.1842 -8130.1842 264.50673 264.50673 23629.971 23629.971 -2950.9439 -2950.9439 Loop time of 8.55244 on 1 procs for 1000 steps with 2000 atoms Performance: 10.102 ns/day, 2.376 hours/ns, 116.926 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4197 | 8.4197 | 8.4197 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032357 | 0.032357 | 0.032357 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.087616 | 0.087616 | 0.087616 | 0.0 | 1.02 Other | | 0.01276 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136842 ave 136842 max 136842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136842 Ave neighs/atom = 68.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.382034002797, Press = -0.223287468307937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8061.8381 -8061.8381 -8130.1842 -8130.1842 264.50673 264.50673 23629.971 23629.971 -2950.9439 -2950.9439 73000 -8058.7375 -8058.7375 -8129.1955 -8129.1955 272.67978 272.67978 23617.618 23617.618 -1685.6677 -1685.6677 Loop time of 8.4226 on 1 procs for 1000 steps with 2000 atoms Performance: 10.258 ns/day, 2.340 hours/ns, 118.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2909 | 8.2909 | 8.2909 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032333 | 0.032333 | 0.032333 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.086609 | 0.086609 | 0.086609 | 0.0 | 1.03 Other | | 0.01272 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136909 ave 136909 max 136909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136909 Ave neighs/atom = 68.4545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.391711612682, Press = -0.873465820123105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8058.7375 -8058.7375 -8129.1955 -8129.1955 272.67978 272.67978 23617.618 23617.618 -1685.6677 -1685.6677 74000 -8063.3073 -8063.3073 -8131.1329 -8131.1329 262.49205 262.49205 23597.705 23597.705 -105.63992 -105.63992 Loop time of 8.41106 on 1 procs for 1000 steps with 2000 atoms Performance: 10.272 ns/day, 2.336 hours/ns, 118.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.276 | 8.276 | 8.276 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032257 | 0.032257 | 0.032257 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089913 | 0.089913 | 0.089913 | 0.0 | 1.07 Other | | 0.01282 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136960 ave 136960 max 136960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136960 Ave neighs/atom = 68.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.417122715759, Press = -0.914871006611657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8063.3073 -8063.3073 -8131.1329 -8131.1329 262.49205 262.49205 23597.705 23597.705 -105.63992 -105.63992 75000 -8060.3237 -8060.3237 -8132.7513 -8132.7513 280.30252 280.30252 23567.7 23567.7 2970.5039 2970.5039 Loop time of 8.49268 on 1 procs for 1000 steps with 2000 atoms Performance: 10.173 ns/day, 2.359 hours/ns, 117.748 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3608 | 8.3608 | 8.3608 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03231 | 0.03231 | 0.03231 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.086809 | 0.086809 | 0.086809 | 0.0 | 1.02 Other | | 0.0127 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136942 ave 136942 max 136942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136942 Ave neighs/atom = 68.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.404098738292, Press = -0.8224478608888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8060.3237 -8060.3237 -8132.7513 -8132.7513 280.30252 280.30252 23567.7 23567.7 2970.5039 2970.5039 76000 -8061.1712 -8061.1712 -8131.5729 -8131.5729 272.46208 272.46208 23565.632 23565.632 2980.7539 2980.7539 Loop time of 8.4438 on 1 procs for 1000 steps with 2000 atoms Performance: 10.232 ns/day, 2.346 hours/ns, 118.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3109 | 8.3109 | 8.3109 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032629 | 0.032629 | 0.032629 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.087461 | 0.087461 | 0.087461 | 0.0 | 1.04 Other | | 0.01281 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 68.4905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.364944211014, Press = 0.133033101272127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8061.1712 -8061.1712 -8131.5729 -8131.5729 272.46208 272.46208 23565.632 23565.632 2980.7539 2980.7539 77000 -8059.6732 -8059.6732 -8130.6162 -8130.6162 274.55659 274.55659 23588.006 23588.006 973.71879 973.71879 Loop time of 8.5412 on 1 procs for 1000 steps with 2000 atoms Performance: 10.116 ns/day, 2.373 hours/ns, 117.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4081 | 8.4081 | 8.4081 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032701 | 0.032701 | 0.032701 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087576 | 0.087576 | 0.087576 | 0.0 | 1.03 Other | | 0.01279 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136966 ave 136966 max 136966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136966 Ave neighs/atom = 68.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.341496600215, Press = 0.289365696869609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8059.6732 -8059.6732 -8130.6162 -8130.6162 274.55659 274.55659 23588.006 23588.006 973.71879 973.71879 78000 -8057.7776 -8057.7776 -8129.4876 -8129.4876 277.52512 277.52512 23603.54 23603.54 -306.77857 -306.77857 Loop time of 8.50409 on 1 procs for 1000 steps with 2000 atoms Performance: 10.160 ns/day, 2.362 hours/ns, 117.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3705 | 8.3705 | 8.3705 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03269 | 0.03269 | 0.03269 | 0.0 | 0.38 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.08799 | 0.08799 | 0.08799 | 0.0 | 1.03 Other | | 0.01288 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136987 ave 136987 max 136987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136987 Ave neighs/atom = 68.4935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.331725282508, Press = 0.201174262122059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8057.7776 -8057.7776 -8129.4876 -8129.4876 277.52512 277.52512 23603.54 23603.54 -306.77857 -306.77857 79000 -8062.1059 -8062.1059 -8133.6759 -8133.6759 276.98304 276.98304 23610.937 23610.937 -1170.3698 -1170.3698 Loop time of 8.55997 on 1 procs for 1000 steps with 2000 atoms Performance: 10.093 ns/day, 2.378 hours/ns, 116.823 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4266 | 8.4266 | 8.4266 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032798 | 0.032798 | 0.032798 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087663 | 0.087663 | 0.087663 | 0.0 | 1.02 Other | | 0.01288 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137008 ave 137008 max 137008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137008 Ave neighs/atom = 68.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.353241238354, Press = 0.00849901424781696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8062.1059 -8062.1059 -8133.6759 -8133.6759 276.98304 276.98304 23610.937 23610.937 -1170.3698 -1170.3698 80000 -8058.85 -8058.85 -8128.206 -8128.206 268.41462 268.41462 23626.473 23626.473 -2462.892 -2462.892 Loop time of 8.53988 on 1 procs for 1000 steps with 2000 atoms Performance: 10.117 ns/day, 2.372 hours/ns, 117.098 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4072 | 8.4072 | 8.4072 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032277 | 0.032277 | 0.032277 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087558 | 0.087558 | 0.087558 | 0.0 | 1.03 Other | | 0.01281 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136885 ave 136885 max 136885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136885 Ave neighs/atom = 68.4425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.362044620304, Press = -0.481727706937131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8058.85 -8058.85 -8128.206 -8128.206 268.41462 268.41462 23626.473 23626.473 -2462.892 -2462.892 81000 -8060.6271 -8060.6271 -8131.2525 -8131.2525 273.32757 273.32757 23613.087 23613.087 -1164.9561 -1164.9561 Loop time of 8.59145 on 1 procs for 1000 steps with 2000 atoms Performance: 10.057 ns/day, 2.387 hours/ns, 116.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4588 | 8.4588 | 8.4588 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032726 | 0.032726 | 0.032726 | 0.0 | 0.38 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.087141 | 0.087141 | 0.087141 | 0.0 | 1.01 Other | | 0.01274 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136857 ave 136857 max 136857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136857 Ave neighs/atom = 68.4285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.369266922376, Press = -1.27364846977455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8060.6271 -8060.6271 -8131.2525 -8131.2525 273.32757 273.32757 23613.087 23613.087 -1164.9561 -1164.9561 82000 -8060.2461 -8060.2461 -8130.7671 -8130.7671 272.92372 272.92372 23585.489 23585.489 1200.8264 1200.8264 Loop time of 8.51972 on 1 procs for 1000 steps with 2000 atoms Performance: 10.141 ns/day, 2.367 hours/ns, 117.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3867 | 8.3867 | 8.3867 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032583 | 0.032583 | 0.032583 | 0.0 | 0.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.087564 | 0.087564 | 0.087564 | 0.0 | 1.03 Other | | 0.01282 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136871 ave 136871 max 136871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136871 Ave neighs/atom = 68.4355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.366954389285, Press = -0.735834515273943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8060.2461 -8060.2461 -8130.7671 -8130.7671 272.92372 272.92372 23585.489 23585.489 1200.8264 1200.8264 83000 -8062.5037 -8062.5037 -8131.1696 -8131.1696 265.74415 265.74415 23578.44 23578.44 1902.6717 1902.6717 Loop time of 8.48844 on 1 procs for 1000 steps with 2000 atoms Performance: 10.179 ns/day, 2.358 hours/ns, 117.807 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3557 | 8.3557 | 8.3557 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032828 | 0.032828 | 0.032828 | 0.0 | 0.39 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.087071 | 0.087071 | 0.087071 | 0.0 | 1.03 Other | | 0.01275 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136962 ave 136962 max 136962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136962 Ave neighs/atom = 68.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.385960641778, Press = -0.165907423791079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8062.5037 -8062.5037 -8131.1696 -8131.1696 265.74415 265.74415 23578.44 23578.44 1902.6717 1902.6717 84000 -8060.1009 -8060.1009 -8130.0349 -8130.0349 270.65183 270.65183 23590.214 23590.214 846.08901 846.08901 Loop time of 8.46749 on 1 procs for 1000 steps with 2000 atoms Performance: 10.204 ns/day, 2.352 hours/ns, 118.099 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3347 | 8.3347 | 8.3347 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032638 | 0.032638 | 0.032638 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.087444 | 0.087444 | 0.087444 | 0.0 | 1.03 Other | | 0.01272 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136889 ave 136889 max 136889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136889 Ave neighs/atom = 68.4445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.375809207879, Press = 0.177904648915798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8060.1009 -8060.1009 -8130.0349 -8130.0349 270.65183 270.65183 23590.214 23590.214 846.08901 846.08901 85000 -8062.1024 -8062.1024 -8133.2128 -8133.2128 275.20435 275.20435 23595.459 23595.459 330.76391 330.76391 Loop time of 8.4658 on 1 procs for 1000 steps with 2000 atoms Performance: 10.206 ns/day, 2.352 hours/ns, 118.122 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.334 | 8.334 | 8.334 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032444 | 0.032444 | 0.032444 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.086494 | 0.086494 | 0.086494 | 0.0 | 1.02 Other | | 0.01279 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136988 ave 136988 max 136988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136988 Ave neighs/atom = 68.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23599.2392525687 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0