# 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 ${latticeconst_converted} lattice bcc 2.8660072311759 Lattice spacing in x,y,z = 2.86601 2.86601 2.86601 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6601 28.6601 28.6601) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000319004 secs variable mass_converted equal 51.9961*${_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_237089298463_000-files/b'FeCr_d.eam.alloy' Cr pair_coeff * * eam/fs ./SM_237089298463_000-files/b'FeCr_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8116.3885 -8116.3885 -8202.4715 -8202.4715 333.15 333.15 23541.376 23541.376 3905.7411 3905.7411 1000 -8030.2922 -8030.2922 -8117.8395 -8117.8395 338.81696 338.81696 23647.304 23647.304 -3529.1022 -3529.1022 Loop time of 30.3694 on 1 procs for 1000 steps with 2000 atoms Performance: 2.845 ns/day, 8.436 hours/ns, 32.928 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.911 | 29.911 | 29.911 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18535 | 0.18535 | 0.18535 | 0.0 | 0.61 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.19885 | 0.19885 | 0.19885 | 0.0 | 0.65 Other | | 0.07384 | | | 0.24 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8030.2922 -8030.2922 -8117.8395 -8117.8395 338.81696 338.81696 23647.304 23647.304 -3529.1022 -3529.1022 2000 -8027.1946 -8027.1946 -8118.8771 -8118.8771 354.82075 354.82075 23584.238 23584.238 2682.2641 2682.2641 Loop time of 38.781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.228 ns/day, 10.773 hours/ns, 25.786 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.285 | 38.285 | 38.285 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20211 | 0.20211 | 0.20211 | 0.0 | 0.52 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27842 | 0.27842 | 0.27842 | 0.0 | 0.72 Other | | 0.01495 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137213 ave 137213 max 137213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137213 Ave neighs/atom = 68.6065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8027.1946 -8027.1946 -8118.8771 -8118.8771 354.82075 354.82075 23584.238 23584.238 2682.2641 2682.2641 3000 -8032.1481 -8032.1481 -8111.0776 -8111.0776 305.46536 305.46536 23661.417 23661.417 -4913.9403 -4913.9403 Loop time of 38.2549 on 1 procs for 1000 steps with 2000 atoms Performance: 2.259 ns/day, 10.626 hours/ns, 26.140 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.799 | 37.799 | 37.799 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077846 | 0.077846 | 0.077846 | 0.0 | 0.20 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.33443 | 0.33443 | 0.33443 | 0.0 | 0.87 Other | | 0.04394 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 68.6155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8032.1481 -8032.1481 -8111.0776 -8111.0776 305.46536 305.46536 23661.417 23661.417 -4913.9403 -4913.9403 4000 -8027.208 -8027.208 -8115.3532 -8115.3532 341.13106 341.13106 23573.979 23573.979 3433.1795 3433.1795 Loop time of 37.7058 on 1 procs for 1000 steps with 2000 atoms Performance: 2.291 ns/day, 10.474 hours/ns, 26.521 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.043 | 37.043 | 37.043 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1179 | 0.1179 | 0.1179 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.50062 | 0.50062 | 0.50062 | 0.0 | 1.33 Other | | 0.04432 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137405 ave 137405 max 137405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137405 Ave neighs/atom = 68.7025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8027.208 -8027.208 -8115.3532 -8115.3532 341.13106 341.13106 23573.979 23573.979 3433.1795 3433.1795 5000 -8031.5722 -8031.5722 -8115.1407 -8115.1407 323.41865 323.41865 23613.777 23613.777 -175.47069 -175.47069 Loop time of 36.7902 on 1 procs for 1000 steps with 2000 atoms Performance: 2.348 ns/day, 10.219 hours/ns, 27.181 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.315 | 36.315 | 36.315 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16481 | 0.16481 | 0.16481 | 0.0 | 0.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26668 | 0.26668 | 0.26668 | 0.0 | 0.72 Other | | 0.04351 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137610 ave 137610 max 137610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137610 Ave neighs/atom = 68.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 323.033986454519, Press = 814.90405795765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8031.5722 -8031.5722 -8115.1407 -8115.1407 323.41865 323.41865 23613.777 23613.777 -175.47069 -175.47069 6000 -8029.5122 -8029.5122 -8117.7911 -8117.7911 341.64844 341.64844 23612.969 23612.969 21.925983 21.925983 Loop time of 35.3967 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.832 hours/ns, 28.251 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.027 | 35.027 | 35.027 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065048 | 0.065048 | 0.065048 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26051 | 0.26051 | 0.26051 | 0.0 | 0.74 Other | | 0.0438 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137394 ave 137394 max 137394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137394 Ave neighs/atom = 68.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.557736792239, Press = 25.2943688141974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8029.5122 -8029.5122 -8117.7911 -8117.7911 341.64844 341.64844 23612.969 23612.969 21.925983 21.925983 7000 -8030.2009 -8030.2009 -8123.9461 -8123.9461 362.80345 362.80345 23596.755 23596.755 1413.0733 1413.0733 Loop time of 33.6387 on 1 procs for 1000 steps with 2000 atoms Performance: 2.568 ns/day, 9.344 hours/ns, 29.728 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.133 | 33.133 | 33.133 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12416 | 0.12416 | 0.12416 | 0.0 | 0.37 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34816 | 0.34816 | 0.34816 | 0.0 | 1.03 Other | | 0.03359 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137197 ave 137197 max 137197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137197 Ave neighs/atom = 68.5985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.046908459453, Press = 23.6636226433298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8030.2009 -8030.2009 -8123.9461 -8123.9461 362.80345 362.80345 23596.755 23596.755 1413.0733 1413.0733 8000 -8030.8779 -8030.8779 -8118.1781 -8118.1781 337.86101 337.86101 23676.542 23676.542 -6062.2934 -6062.2934 Loop time of 33.1326 on 1 procs for 1000 steps with 2000 atoms Performance: 2.608 ns/day, 9.203 hours/ns, 30.182 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.665 | 32.665 | 32.665 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16551 | 0.16551 | 0.16551 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2877 | 0.2877 | 0.2877 | 0.0 | 0.87 Other | | 0.01398 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137098 ave 137098 max 137098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137098 Ave neighs/atom = 68.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.491297097972, Press = 13.0986259512264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8030.8779 -8030.8779 -8118.1781 -8118.1781 337.86101 337.86101 23676.542 23676.542 -6062.2934 -6062.2934 9000 -8028.7135 -8028.7135 -8113.8945 -8113.8945 329.65903 329.65903 23567.007 23567.007 4017.2961 4017.2961 Loop time of 37.3066 on 1 procs for 1000 steps with 2000 atoms Performance: 2.316 ns/day, 10.363 hours/ns, 26.805 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.884 | 36.884 | 36.884 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096161 | 0.096161 | 0.096161 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.31299 | 0.31299 | 0.31299 | 0.0 | 0.84 Other | | 0.01382 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137041 ave 137041 max 137041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137041 Ave neighs/atom = 68.5205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.695949539147, Press = 0.0446398822190387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8028.7135 -8028.7135 -8113.8945 -8113.8945 329.65903 329.65903 23567.007 23567.007 4017.2961 4017.2961 10000 -8034.2389 -8034.2389 -8115.3536 -8115.3536 313.92212 313.92212 23635.956 23635.956 -2493.2839 -2493.2839 Loop time of 37.8611 on 1 procs for 1000 steps with 2000 atoms Performance: 2.282 ns/day, 10.517 hours/ns, 26.412 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.377 | 37.377 | 37.377 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094678 | 0.094678 | 0.094678 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37568 | 0.37568 | 0.37568 | 0.0 | 0.99 Other | | 0.01388 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137478 ave 137478 max 137478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137478 Ave neighs/atom = 68.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.879577775423, Press = 12.9104657017882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8034.2389 -8034.2389 -8115.3536 -8115.3536 313.92212 313.92212 23635.956 23635.956 -2493.2839 -2493.2839 11000 -8028.93 -8028.93 -8119.4149 -8119.4149 350.18578 350.18578 23597.146 23597.146 1590.4815 1590.4815 Loop time of 36.1246 on 1 procs for 1000 steps with 2000 atoms Performance: 2.392 ns/day, 10.035 hours/ns, 27.682 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.454 | 35.454 | 35.454 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18536 | 0.18536 | 0.18536 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.44115 | 0.44115 | 0.44115 | 0.0 | 1.22 Other | | 0.04373 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137256 ave 137256 max 137256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137256 Ave neighs/atom = 68.628 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.608320610884, Press = 2.23233727862009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8028.93 -8028.93 -8119.4149 -8119.4149 350.18578 350.18578 23597.146 23597.146 1590.4815 1590.4815 12000 -8032.7277 -8032.7277 -8116.7114 -8116.7114 325.0258 325.0258 23626.792 23626.792 -1413.6448 -1413.6448 Loop time of 35.9048 on 1 procs for 1000 steps with 2000 atoms Performance: 2.406 ns/day, 9.974 hours/ns, 27.851 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.331 | 35.331 | 35.331 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26562 | 0.26562 | 0.26562 | 0.0 | 0.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24349 | 0.24349 | 0.24349 | 0.0 | 0.68 Other | | 0.0652 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137200 ave 137200 max 137200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137200 Ave neighs/atom = 68.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.634388184191, Press = 9.81389984563957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8032.7277 -8032.7277 -8116.7114 -8116.7114 325.0258 325.0258 23626.792 23626.792 -1413.6448 -1413.6448 13000 -8029.321 -8029.321 -8115.6286 -8115.6286 334.0196 334.0196 23598.279 23598.279 1262.189 1262.189 Loop time of 34.6441 on 1 procs for 1000 steps with 2000 atoms Performance: 2.494 ns/day, 9.623 hours/ns, 28.865 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.826 | 33.826 | 33.826 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23441 | 0.23441 | 0.23441 | 0.0 | 0.68 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.48047 | 0.48047 | 0.48047 | 0.0 | 1.39 Other | | 0.1036 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137260 ave 137260 max 137260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137260 Ave neighs/atom = 68.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.665214714075, Press = 1.26286769440841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8029.321 -8029.321 -8115.6286 -8115.6286 334.0196 334.0196 23598.279 23598.279 1262.189 1262.189 14000 -8031.5688 -8031.5688 -8114.4233 -8114.4233 320.65518 320.65518 23631.091 23631.091 -1630.5207 -1630.5207 Loop time of 36.9183 on 1 procs for 1000 steps with 2000 atoms Performance: 2.340 ns/day, 10.255 hours/ns, 27.087 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.235 | 36.235 | 36.235 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10466 | 0.10466 | 0.10466 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.53488 | 0.53488 | 0.53488 | 0.0 | 1.45 Other | | 0.04371 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137347 ave 137347 max 137347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137347 Ave neighs/atom = 68.6735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.933655109039, Press = 12.8586202812094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8031.5688 -8031.5688 -8114.4233 -8114.4233 320.65518 320.65518 23631.091 23631.091 -1630.5207 -1630.5207 15000 -8030.6048 -8030.6048 -8115.3376 -8115.3376 327.92467 327.92467 23608.512 23608.512 371.87067 371.87067 Loop time of 37.9718 on 1 procs for 1000 steps with 2000 atoms Performance: 2.275 ns/day, 10.548 hours/ns, 26.335 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.445 | 37.445 | 37.445 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0669 | 0.0669 | 0.0669 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35423 | 0.35423 | 0.35423 | 0.0 | 0.93 Other | | 0.1052 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137337 ave 137337 max 137337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137337 Ave neighs/atom = 68.6685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.97069473226, Press = -4.82849644959807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8030.6048 -8030.6048 -8115.3376 -8115.3376 327.92467 327.92467 23608.512 23608.512 371.87067 371.87067 16000 -8029.9061 -8029.9061 -8114.5269 -8114.5269 327.49123 327.49123 23607.865 23607.865 352.01274 352.01274 Loop time of 35.3948 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.832 hours/ns, 28.253 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.857 | 34.857 | 34.857 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17393 | 0.17393 | 0.17393 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.35058 | 0.35058 | 0.35058 | 0.0 | 0.99 Other | | 0.01365 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137277 ave 137277 max 137277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137277 Ave neighs/atom = 68.6385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.01745140839, Press = 9.61194079437876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8029.9061 -8029.9061 -8114.5269 -8114.5269 327.49123 327.49123 23607.865 23607.865 352.01274 352.01274 17000 -8028.8354 -8028.8354 -8117.1202 -8117.1202 341.67116 341.67116 23628.157 23628.157 -1214.539 -1214.539 Loop time of 33.097 on 1 procs for 1000 steps with 2000 atoms Performance: 2.611 ns/day, 9.194 hours/ns, 30.214 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.667 | 32.667 | 32.667 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11522 | 0.11522 | 0.11522 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28166 | 0.28166 | 0.28166 | 0.0 | 0.85 Other | | 0.03329 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137372 ave 137372 max 137372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137372 Ave neighs/atom = 68.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.868563179657, Press = 1.51516453200055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8028.8354 -8028.8354 -8117.1202 -8117.1202 341.67116 341.67116 23628.157 23628.157 -1214.539 -1214.539 18000 -8032.5512 -8032.5512 -8121.5443 -8121.5443 344.41244 344.41244 23598.654 23598.654 1174.054 1174.054 Loop time of 32.4059 on 1 procs for 1000 steps with 2000 atoms Performance: 2.666 ns/day, 9.002 hours/ns, 30.859 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.844 | 31.844 | 31.844 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11568 | 0.11568 | 0.11568 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.37251 | 0.37251 | 0.37251 | 0.0 | 1.15 Other | | 0.07403 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137186 ave 137186 max 137186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137186 Ave neighs/atom = 68.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.848930303377, Press = 3.49292055161153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8032.5512 -8032.5512 -8121.5443 -8121.5443 344.41244 344.41244 23598.654 23598.654 1174.054 1174.054 19000 -8029.2622 -8029.2622 -8113.8415 -8113.8415 327.33068 327.33068 23630.142 23630.142 -1654.0019 -1654.0019 Loop time of 30.3514 on 1 procs for 1000 steps with 2000 atoms Performance: 2.847 ns/day, 8.431 hours/ns, 32.947 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.873 | 29.873 | 29.873 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13451 | 0.13451 | 0.13451 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29017 | 0.29017 | 0.29017 | 0.0 | 0.96 Other | | 0.05382 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137125 ave 137125 max 137125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137125 Ave neighs/atom = 68.5625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.72224908598, Press = 4.36376481133734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8029.2622 -8029.2622 -8113.8415 -8113.8415 327.33068 327.33068 23630.142 23630.142 -1654.0019 -1654.0019 20000 -8031.28 -8031.28 -8118.4512 -8118.4512 337.3615 337.3615 23597.882 23597.882 1196.3121 1196.3121 Loop time of 28.9667 on 1 procs for 1000 steps with 2000 atoms Performance: 2.983 ns/day, 8.046 hours/ns, 34.522 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.547 | 28.547 | 28.547 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094028 | 0.094028 | 0.094028 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29176 | 0.29176 | 0.29176 | 0.0 | 1.01 Other | | 0.03365 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137298 ave 137298 max 137298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137298 Ave neighs/atom = 68.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.774597288842, Press = 1.41218871998319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8031.28 -8031.28 -8118.4512 -8118.4512 337.3615 337.3615 23597.882 23597.882 1196.3121 1196.3121 21000 -8028.1915 -8028.1915 -8113.4611 -8113.4611 330.00225 330.00225 23634.281 23634.281 -2022.576 -2022.576 Loop time of 30.9474 on 1 procs for 1000 steps with 2000 atoms Performance: 2.792 ns/day, 8.596 hours/ns, 32.313 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.336 | 30.336 | 30.336 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1175 | 0.1175 | 0.1175 | 0.0 | 0.38 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.40922 | 0.40922 | 0.40922 | 0.0 | 1.32 Other | | 0.08465 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137224 ave 137224 max 137224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137224 Ave neighs/atom = 68.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.662877590713, Press = 5.14964365565508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8028.1915 -8028.1915 -8113.4611 -8113.4611 330.00225 330.00225 23634.281 23634.281 -2022.576 -2022.576 22000 -8030.6253 -8030.6253 -8120.429 -8120.429 347.5495 347.5495 23571.494 23571.494 3853.1417 3853.1417 Loop time of 29.2139 on 1 procs for 1000 steps with 2000 atoms Performance: 2.957 ns/day, 8.115 hours/ns, 34.230 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.647 | 28.647 | 28.647 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14487 | 0.14487 | 0.14487 | 0.0 | 0.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.35734 | 0.35734 | 0.35734 | 0.0 | 1.22 Other | | 0.06438 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137405 ave 137405 max 137405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137405 Ave neighs/atom = 68.7025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.830149337587, Press = -3.0513505983394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8030.6253 -8030.6253 -8120.429 -8120.429 347.5495 347.5495 23571.494 23571.494 3853.1417 3853.1417 23000 -8026.4514 -8026.4514 -8114.2458 -8114.2458 339.7736 339.7736 23629.675 23629.675 -1441.2556 -1441.2556 Loop time of 28.0164 on 1 procs for 1000 steps with 2000 atoms Performance: 3.084 ns/day, 7.782 hours/ns, 35.693 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.616 | 27.616 | 27.616 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094687 | 0.094687 | 0.094687 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29131 | 0.29131 | 0.29131 | 0.0 | 1.04 Other | | 0.01387 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137367 ave 137367 max 137367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137367 Ave neighs/atom = 68.6835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.050010782224, Press = 7.05589162654041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8026.4514 -8026.4514 -8114.2458 -8114.2458 339.7736 339.7736 23629.675 23629.675 -1441.2556 -1441.2556 24000 -8028.1822 -8028.1822 -8110.4524 -8110.4524 318.39433 318.39433 23604.67 23604.67 711.66386 711.66386 Loop time of 28.314 on 1 procs for 1000 steps with 2000 atoms Performance: 3.051 ns/day, 7.865 hours/ns, 35.318 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.808 | 27.808 | 27.808 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11432 | 0.11432 | 0.11432 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37785 | 0.37785 | 0.37785 | 0.0 | 1.33 Other | | 0.01342 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137355 ave 137355 max 137355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137355 Ave neighs/atom = 68.6775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.033834468669, Press = 0.237637761794114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8028.1822 -8028.1822 -8110.4524 -8110.4524 318.39433 318.39433 23604.67 23604.67 711.66386 711.66386 25000 -8028.0417 -8028.0417 -8116.3445 -8116.3445 341.74075 341.74075 23616.812 23616.812 -284.64245 -284.64245 Loop time of 29.3444 on 1 procs for 1000 steps with 2000 atoms Performance: 2.944 ns/day, 8.151 hours/ns, 34.078 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.937 | 28.937 | 28.937 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054368 | 0.054368 | 0.054368 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24938 | 0.24938 | 0.24938 | 0.0 | 0.85 Other | | 0.1038 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137373 ave 137373 max 137373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137373 Ave neighs/atom = 68.6865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.989883700646, Press = 3.95718892790616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8028.0417 -8028.0417 -8116.3445 -8116.3445 341.74075 341.74075 23616.812 23616.812 -284.64245 -284.64245 26000 -8032.0426 -8032.0426 -8116.3063 -8116.3063 326.10901 326.10901 23602.821 23602.821 682.55684 682.55684 Loop time of 27.9612 on 1 procs for 1000 steps with 2000 atoms Performance: 3.090 ns/day, 7.767 hours/ns, 35.764 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.481 | 27.481 | 27.481 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12473 | 0.12473 | 0.12473 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29202 | 0.29202 | 0.29202 | 0.0 | 1.04 Other | | 0.06382 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137330 ave 137330 max 137330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137330 Ave neighs/atom = 68.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.880177903163, Press = 0.384660374586516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8032.0426 -8032.0426 -8116.3063 -8116.3063 326.10901 326.10901 23602.821 23602.821 682.55684 682.55684 27000 -8029.7614 -8029.7614 -8115.8905 -8115.8905 333.32855 333.32855 23619.226 23619.226 -877.16846 -877.16846 Loop time of 27.1423 on 1 procs for 1000 steps with 2000 atoms Performance: 3.183 ns/day, 7.540 hours/ns, 36.843 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.654 | 26.654 | 26.654 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25516 | 0.25516 | 0.25516 | 0.0 | 0.94 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1993 | 0.1993 | 0.1993 | 0.0 | 0.73 Other | | 0.03345 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137296 ave 137296 max 137296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137296 Ave neighs/atom = 68.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.884192328297, Press = 5.07830242603261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8029.7614 -8029.7614 -8115.8905 -8115.8905 333.32855 333.32855 23619.226 23619.226 -877.16846 -877.16846 28000 -8027.8501 -8027.8501 -8118.7393 -8118.7393 351.75088 351.75088 23618.093 23618.093 -267.14202 -267.14202 Loop time of 26.9462 on 1 procs for 1000 steps with 2000 atoms Performance: 3.206 ns/day, 7.485 hours/ns, 37.111 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.588 | 26.588 | 26.588 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094699 | 0.094699 | 0.094699 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22984 | 0.22984 | 0.22984 | 0.0 | 0.85 Other | | 0.03357 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137399 ave 137399 max 137399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137399 Ave neighs/atom = 68.6995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.928878398141, Press = -2.28838278444988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8027.8501 -8027.8501 -8118.7393 -8118.7393 351.75088 351.75088 23618.093 23618.093 -267.14202 -267.14202 29000 -8029.9015 -8029.9015 -8117.2859 -8117.2859 338.18664 338.18664 23598.078 23598.078 1415.2083 1415.2083 Loop time of 26.7602 on 1 procs for 1000 steps with 2000 atoms Performance: 3.229 ns/day, 7.433 hours/ns, 37.369 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.32 | 26.32 | 26.32 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094947 | 0.094947 | 0.094947 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29176 | 0.29176 | 0.29176 | 0.0 | 1.09 Other | | 0.05365 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137177 ave 137177 max 137177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137177 Ave neighs/atom = 68.5885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.008707084971, Press = 4.38588344414274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8029.9015 -8029.9015 -8117.2859 -8117.2859 338.18664 338.18664 23598.078 23598.078 1415.2083 1415.2083 30000 -8023.9751 -8023.9751 -8115.0419 -8115.0419 352.43797 352.43797 23636.922 23636.922 -1965.3754 -1965.3754 Loop time of 29.4649 on 1 procs for 1000 steps with 2000 atoms Performance: 2.932 ns/day, 8.185 hours/ns, 33.939 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.025 | 29.025 | 29.025 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094775 | 0.094775 | 0.094775 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31142 | 0.31142 | 0.31142 | 0.0 | 1.06 Other | | 0.034 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137260 ave 137260 max 137260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137260 Ave neighs/atom = 68.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.106318834172, Press = 0.387823094141411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8023.9751 -8023.9751 -8115.0419 -8115.0419 352.43797 352.43797 23636.922 23636.922 -1965.3754 -1965.3754 31000 -8031.5289 -8031.5289 -8117.3541 -8117.3541 332.15271 332.15271 23585.064 23585.064 2354.3396 2354.3396 Loop time of 28.9818 on 1 procs for 1000 steps with 2000 atoms Performance: 2.981 ns/day, 8.050 hours/ns, 34.504 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.533 | 28.533 | 28.533 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25044 | 0.25044 | 0.25044 | 0.0 | 0.86 Other | | 0.07351 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137293 ave 137293 max 137293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137293 Ave neighs/atom = 68.6465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.240704138835, Press = 1.44086894759249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8031.5289 -8031.5289 -8117.3541 -8117.3541 332.15271 332.15271 23585.064 23585.064 2354.3396 2354.3396 32000 -8029.3817 -8029.3817 -8114.1445 -8114.1445 328.0407 328.0407 23664.178 23664.178 -4673.1527 -4673.1527 Loop time of 26.9745 on 1 procs for 1000 steps with 2000 atoms Performance: 3.203 ns/day, 7.493 hours/ns, 37.072 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.536 | 26.536 | 26.536 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08413 | 0.08413 | 0.08413 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29136 | 0.29136 | 0.29136 | 0.0 | 1.08 Other | | 0.06343 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137429 ave 137429 max 137429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137429 Ave neighs/atom = 68.7145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.300294673502, Press = 3.39414362384027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8029.3817 -8029.3817 -8114.1445 -8114.1445 328.0407 328.0407 23664.178 23664.178 -4673.1527 -4673.1527 33000 -8029.2124 -8029.2124 -8114.1351 -8114.1351 328.65958 328.65958 23583.495 23583.495 2610.8268 2610.8268 Loop time of 28.4687 on 1 procs for 1000 steps with 2000 atoms Performance: 3.035 ns/day, 7.908 hours/ns, 35.126 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.779 | 27.779 | 27.779 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10438 | 0.10438 | 0.10438 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.55116 | 0.55116 | 0.55116 | 0.0 | 1.94 Other | | 0.03371 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137190 ave 137190 max 137190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137190 Ave neighs/atom = 68.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.216642712559, Press = -1.12920298380096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8029.2124 -8029.2124 -8114.1351 -8114.1351 328.65958 328.65958 23583.495 23583.495 2610.8268 2610.8268 34000 -8029.3465 -8029.3465 -8118.0901 -8118.0901 343.44688 343.44688 23621.468 23621.468 -601.43505 -601.43505 Loop time of 28.5894 on 1 procs for 1000 steps with 2000 atoms Performance: 3.022 ns/day, 7.942 hours/ns, 34.978 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.031 | 28.031 | 28.031 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19418 | 0.19418 | 0.19418 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.291 | 0.291 | 0.291 | 0.0 | 1.02 Other | | 0.07358 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137462 ave 137462 max 137462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137462 Ave neighs/atom = 68.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.255684340712, Press = 3.73705698300276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8029.3465 -8029.3465 -8118.0901 -8118.0901 343.44688 343.44688 23621.468 23621.468 -601.43505 -601.43505 35000 -8027.0082 -8027.0082 -8114.3129 -8114.3129 337.8782 337.8782 23606.592 23606.592 475.24628 475.24628 Loop time of 31.978 on 1 procs for 1000 steps with 2000 atoms Performance: 2.702 ns/day, 8.883 hours/ns, 31.272 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.589 | 31.589 | 31.589 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064852 | 0.064852 | 0.064852 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29049 | 0.29049 | 0.29049 | 0.0 | 0.91 Other | | 0.03361 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137181 ave 137181 max 137181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137181 Ave neighs/atom = 68.5905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.310787483497, Press = -0.306443092750794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8027.0082 -8027.0082 -8114.3129 -8114.3129 337.8782 337.8782 23606.592 23606.592 475.24628 475.24628 36000 -8031.3456 -8031.3456 -8116.3838 -8116.3838 329.10639 329.10639 23618.56 23618.56 -619.61143 -619.61143 Loop time of 32.8633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.629 ns/day, 9.129 hours/ns, 30.429 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.268 | 32.268 | 32.268 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096995 | 0.096995 | 0.096995 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.42297 | 0.42297 | 0.42297 | 0.0 | 1.29 Other | | 0.07508 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137369 ave 137369 max 137369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137369 Ave neighs/atom = 68.6845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.412217576132, Press = 3.92676123736423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8031.3456 -8031.3456 -8116.3838 -8116.3838 329.10639 329.10639 23618.56 23618.56 -619.61143 -619.61143 37000 -8028.3164 -8028.3164 -8113.0905 -8113.0905 328.08462 328.08462 23614.684 23614.684 1.2797844 1.2797844 Loop time of 31.8527 on 1 procs for 1000 steps with 2000 atoms Performance: 2.712 ns/day, 8.848 hours/ns, 31.395 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.43 | 31.43 | 31.43 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16644 | 0.16644 | 0.16644 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22254 | 0.22254 | 0.22254 | 0.0 | 0.70 Other | | 0.03363 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137226 ave 137226 max 137226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137226 Ave neighs/atom = 68.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.351350825005, Press = -0.721101331879049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8028.3164 -8028.3164 -8113.0905 -8113.0905 328.08462 328.08462 23614.684 23614.684 1.2797844 1.2797844 38000 -8031.2966 -8031.2966 -8116.7043 -8116.7043 330.53672 330.53672 23606.595 23606.595 554.0827 554.0827 Loop time of 32.518 on 1 procs for 1000 steps with 2000 atoms Performance: 2.657 ns/day, 9.033 hours/ns, 30.752 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.961 | 31.961 | 31.961 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16741 | 0.16741 | 0.16741 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37366 | 0.37366 | 0.37366 | 0.0 | 1.15 Other | | 0.01626 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137329 ave 137329 max 137329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137329 Ave neighs/atom = 68.6645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.319163829914, Press = 3.2881515552307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8031.2966 -8031.2966 -8116.7043 -8116.7043 330.53672 330.53672 23606.595 23606.595 554.0827 554.0827 39000 -8029.4624 -8029.4624 -8112.5548 -8112.5548 321.57614 321.57614 23626.085 23626.085 -1180.3749 -1180.3749 Loop time of 31.0207 on 1 procs for 1000 steps with 2000 atoms Performance: 2.785 ns/day, 8.617 hours/ns, 32.237 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.482 | 30.482 | 30.482 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17427 | 0.17427 | 0.17427 | 0.0 | 0.56 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.35119 | 0.35119 | 0.35119 | 0.0 | 1.13 Other | | 0.01358 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137364 ave 137364 max 137364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137364 Ave neighs/atom = 68.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.316086819874, Press = -0.211047443947669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8029.4624 -8029.4624 -8112.5548 -8112.5548 321.57614 321.57614 23626.085 23626.085 -1180.3749 -1180.3749 40000 -8031.8802 -8031.8802 -8116.3777 -8116.3777 327.01378 327.01378 23581.424 23581.424 2664.0347 2664.0347 Loop time of 29.8187 on 1 procs for 1000 steps with 2000 atoms Performance: 2.898 ns/day, 8.283 hours/ns, 33.536 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.45 | 29.45 | 29.45 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16478 | 0.16478 | 0.16478 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19054 | 0.19054 | 0.19054 | 0.0 | 0.64 Other | | 0.01346 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137341 ave 137341 max 137341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137341 Ave neighs/atom = 68.6705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.349068505278, Press = 3.36721744151717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8031.8802 -8031.8802 -8116.3777 -8116.3777 327.01378 327.01378 23581.424 23581.424 2664.0347 2664.0347 41000 -8031.205 -8031.205 -8116.8836 -8116.8836 331.58508 331.58508 23659.998 23659.998 -4221.8942 -4221.8942 Loop time of 29.3219 on 1 procs for 1000 steps with 2000 atoms Performance: 2.947 ns/day, 8.145 hours/ns, 34.104 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.054 | 29.054 | 29.054 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10425 | 0.10425 | 0.10425 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1294 | 0.1294 | 0.1294 | 0.0 | 0.44 Other | | 0.03372 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137384 ave 137384 max 137384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137384 Ave neighs/atom = 68.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.37777245571, Press = 0.461629191200692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8031.205 -8031.205 -8116.8836 -8116.8836 331.58508 331.58508 23659.998 23659.998 -4221.8942 -4221.8942 42000 -8032.0792 -8032.0792 -8118.0082 -8118.0082 332.55417 332.55417 23581.291 23581.291 2703.6266 2703.6266 Loop time of 27.6377 on 1 procs for 1000 steps with 2000 atoms Performance: 3.126 ns/day, 7.677 hours/ns, 36.182 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.08 | 27.08 | 27.08 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11544 | 0.11544 | 0.11544 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.42902 | 0.42902 | 0.42902 | 0.0 | 1.55 Other | | 0.01354 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137140 ave 137140 max 137140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137140 Ave neighs/atom = 68.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.377956762104, Press = 1.11779874433847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8032.0792 -8032.0792 -8118.0082 -8118.0082 332.55417 332.55417 23581.291 23581.291 2703.6266 2703.6266 43000 -8024.7007 -8024.7007 -8115.0909 -8115.0909 349.81937 349.81937 23623.157 23623.157 -654.66477 -654.66477 Loop time of 28.1514 on 1 procs for 1000 steps with 2000 atoms Performance: 3.069 ns/day, 7.820 hours/ns, 35.522 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.702 | 27.702 | 27.702 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16496 | 0.16496 | 0.16496 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22039 | 0.22039 | 0.22039 | 0.0 | 0.78 Other | | 0.06361 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137353 ave 137353 max 137353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137353 Ave neighs/atom = 68.6765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.464096801197, Press = 1.96157725277941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8024.7007 -8024.7007 -8115.0909 -8115.0909 349.81937 349.81937 23623.157 23623.157 -654.66477 -654.66477 44000 -8029.7754 -8029.7754 -8116.374 -8116.374 335.1455 335.1455 23606.84 23606.84 357.92338 357.92338 Loop time of 27.4379 on 1 procs for 1000 steps with 2000 atoms Performance: 3.149 ns/day, 7.622 hours/ns, 36.446 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.939 | 26.939 | 26.939 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055792 | 0.055792 | 0.055792 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38921 | 0.38921 | 0.38921 | 0.0 | 1.42 Other | | 0.05383 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137233 ave 137233 max 137233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137233 Ave neighs/atom = 68.6165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.512057634791, Press = 0.156998551064487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8029.7754 -8029.7754 -8116.374 -8116.374 335.1455 335.1455 23606.84 23606.84 357.92338 357.92338 45000 -8027.2991 -8027.2991 -8116.3503 -8116.3503 344.63721 344.63721 23614.842 23614.842 -192.18706 -192.18706 Loop time of 27.1654 on 1 procs for 1000 steps with 2000 atoms Performance: 3.181 ns/day, 7.546 hours/ns, 36.812 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.746 | 26.746 | 26.746 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25123 | 0.25123 | 0.25123 | 0.0 | 0.92 Other | | 0.01354 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137337 ave 137337 max 137337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137337 Ave neighs/atom = 68.6685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.605738911633, Press = 3.18119808080836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8027.2991 -8027.2991 -8116.3503 -8116.3503 344.63721 344.63721 23614.842 23614.842 -192.18706 -192.18706 46000 -8026.7359 -8026.7359 -8109.8221 -8109.8221 321.55193 321.55193 23630.711 23630.711 -1421.554 -1421.554 Loop time of 26.1033 on 1 procs for 1000 steps with 2000 atoms Performance: 3.310 ns/day, 7.251 hours/ns, 38.309 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.71 | 25.71 | 25.71 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11464 | 0.11464 | 0.11464 | 0.0 | 0.44 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.24502 | 0.24502 | 0.24502 | 0.0 | 0.94 Other | | 0.03382 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137306 ave 137306 max 137306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137306 Ave neighs/atom = 68.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.629226297468, Press = -1.79339903409054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8026.7359 -8026.7359 -8109.8221 -8109.8221 321.55193 321.55193 23630.711 23630.711 -1421.554 -1421.554 47000 -8027.8671 -8027.8671 -8114.6561 -8114.6561 335.88237 335.88237 23588.036 23588.036 2425.462 2425.462 Loop time of 26.0574 on 1 procs for 1000 steps with 2000 atoms Performance: 3.316 ns/day, 7.238 hours/ns, 38.377 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.718 | 25.718 | 25.718 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094654 | 0.094654 | 0.094654 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19083 | 0.19083 | 0.19083 | 0.0 | 0.73 Other | | 0.05365 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137411 ave 137411 max 137411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137411 Ave neighs/atom = 68.7055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.658141311363, Press = 3.86674765487389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8027.8671 -8027.8671 -8114.6561 -8114.6561 335.88237 335.88237 23588.036 23588.036 2425.462 2425.462 48000 -8027.978 -8027.978 -8114.9923 -8114.9923 336.75418 336.75418 23628.873 23628.873 -1282.8906 -1282.8906 Loop time of 24.5719 on 1 procs for 1000 steps with 2000 atoms Performance: 3.516 ns/day, 6.826 hours/ns, 40.697 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.193 | 24.193 | 24.193 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11482 | 0.11482 | 0.11482 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25072 | 0.25072 | 0.25072 | 0.0 | 1.02 Other | | 0.01355 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137367 ave 137367 max 137367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137367 Ave neighs/atom = 68.6835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.630357156801, Press = 0.450948150171983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8027.978 -8027.978 -8114.9923 -8114.9923 336.75418 336.75418 23628.873 23628.873 -1282.8906 -1282.8906 49000 -8028.9551 -8028.9551 -8114.3682 -8114.3682 330.55761 330.55761 23606.334 23606.334 626.73292 626.73292 Loop time of 22.6842 on 1 procs for 1000 steps with 2000 atoms Performance: 3.809 ns/day, 6.301 hours/ns, 44.084 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.346 | 22.346 | 22.346 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094805 | 0.094805 | 0.094805 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23031 | 0.23031 | 0.23031 | 0.0 | 1.02 Other | | 0.01336 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137217 ave 137217 max 137217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137217 Ave neighs/atom = 68.6085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.600800812845, Press = 1.63335441092327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8028.9551 -8028.9551 -8114.3682 -8114.3682 330.55761 330.55761 23606.334 23606.334 626.73292 626.73292 50000 -8027.7309 -8027.7309 -8114.9054 -8114.9054 337.37443 337.37443 23620.839 23620.839 -615.15812 -615.15812 Loop time of 22.8435 on 1 procs for 1000 steps with 2000 atoms Performance: 3.782 ns/day, 6.345 hours/ns, 43.776 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.521 | 22.521 | 22.521 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11512 | 0.11512 | 0.11512 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17397 | 0.17397 | 0.17397 | 0.0 | 0.76 Other | | 0.03364 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137301 ave 137301 max 137301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137301 Ave neighs/atom = 68.6505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.577897458214, Press = 0.973257684197535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8027.7309 -8027.7309 -8114.9054 -8114.9054 337.37443 337.37443 23620.839 23620.839 -615.15812 -615.15812 51000 -8030.2484 -8030.2484 -8115.7801 -8115.7801 331.01631 331.01631 23604.896 23604.896 646.64565 646.64565 Loop time of 23.5783 on 1 procs for 1000 steps with 2000 atoms Performance: 3.664 ns/day, 6.550 hours/ns, 42.412 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.165 | 23.165 | 23.165 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076082 | 0.076082 | 0.076082 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28315 | 0.28315 | 0.28315 | 0.0 | 1.20 Other | | 0.05381 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137236 ave 137236 max 137236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137236 Ave neighs/atom = 68.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.5811555283, Press = 1.37327762039626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8030.2484 -8030.2484 -8115.7801 -8115.7801 331.01631 331.01631 23604.896 23604.896 646.64565 646.64565 52000 -8027.361 -8027.361 -8115.575 -8115.575 341.39749 341.39749 23619.273 23619.273 -470.00333 -470.00333 Loop time of 22.2573 on 1 procs for 1000 steps with 2000 atoms Performance: 3.882 ns/day, 6.183 hours/ns, 44.929 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.009 | 22.009 | 22.009 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035747 | 0.035747 | 0.035747 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19786 | 0.19786 | 0.19786 | 0.0 | 0.89 Other | | 0.01419 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137315 ave 137315 max 137315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137315 Ave neighs/atom = 68.6575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.586682292166, Press = 1.12725199965486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8027.361 -8027.361 -8115.575 -8115.575 341.39749 341.39749 23619.273 23619.273 -470.00333 -470.00333 53000 -8033.636 -8033.636 -8119.3563 -8119.3563 331.74619 331.74619 23611.332 23611.332 -133.49817 -133.49817 Loop time of 21.6444 on 1 procs for 1000 steps with 2000 atoms Performance: 3.992 ns/day, 6.012 hours/ns, 46.201 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.289 | 21.289 | 21.289 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24019 | 0.24019 | 0.24019 | 0.0 | 1.11 Other | | 0.01383 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137336 ave 137336 max 137336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137336 Ave neighs/atom = 68.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.54629184346, Press = 0.662112637837117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8033.636 -8033.636 -8119.3563 -8119.3563 331.74619 331.74619 23611.332 23611.332 -133.49817 -133.49817 54000 -8030.492 -8030.492 -8115.7178 -8115.7178 329.83267 329.83267 23597.809 23597.809 1323.0129 1323.0129 Loop time of 20.3308 on 1 procs for 1000 steps with 2000 atoms Performance: 4.250 ns/day, 5.647 hours/ns, 49.187 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.132 | 20.132 | 20.132 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034674 | 0.034674 | 0.034674 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.64 Other | | 0.03382 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137281 ave 137281 max 137281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137281 Ave neighs/atom = 68.6405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.531229100528, Press = 2.02160024365429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8030.492 -8030.492 -8115.7178 -8115.7178 329.83267 329.83267 23597.809 23597.809 1323.0129 1323.0129 55000 -8028.0026 -8028.0026 -8113.6368 -8113.6368 331.41307 331.41307 23646.098 23646.098 -2949.2288 -2949.2288 Loop time of 20.8838 on 1 procs for 1000 steps with 2000 atoms Performance: 4.137 ns/day, 5.801 hours/ns, 47.884 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.532 | 20.532 | 20.532 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095264 | 0.095264 | 0.095264 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18287 | 0.18287 | 0.18287 | 0.0 | 0.88 Other | | 0.07378 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 68.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.536273557224, Press = -0.350009500624804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8028.0026 -8028.0026 -8113.6368 -8113.6368 331.41307 331.41307 23646.098 23646.098 -2949.2288 -2949.2288 56000 -8031.8594 -8031.8594 -8116.6139 -8116.6139 328.00865 328.00865 23574.766 23574.766 3428.9227 3428.9227 Loop time of 19.5324 on 1 procs for 1000 steps with 2000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.197 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.175 | 19.175 | 19.175 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033984 | 0.033984 | 0.033984 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31022 | 0.31022 | 0.31022 | 0.0 | 1.59 Other | | 0.01334 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137264 ave 137264 max 137264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137264 Ave neighs/atom = 68.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.602422705758, Press = 2.0145649982424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8031.8594 -8031.8594 -8116.6139 -8116.6139 328.00865 328.00865 23574.766 23574.766 3428.9227 3428.9227 57000 -8029.4758 -8029.4758 -8113.6381 -8113.6381 325.71692 325.71692 23634.229 23634.229 -1911.2437 -1911.2437 Loop time of 19.7177 on 1 procs for 1000 steps with 2000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.716 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.496 | 19.496 | 19.496 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055757 | 0.055757 | 0.055757 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.77 Other | | 0.01357 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 68.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.604642763805, Press = 0.625564959617271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8029.4758 -8029.4758 -8113.6381 -8113.6381 325.71692 325.71692 23634.229 23634.229 -1911.2437 -1911.2437 58000 -8029.3618 -8029.3618 -8114.6623 -8114.6623 330.12183 330.12183 23604.075 23604.075 863.0581 863.0581 Loop time of 19.9497 on 1 procs for 1000 steps with 2000 atoms Performance: 4.331 ns/day, 5.542 hours/ns, 50.126 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.711 | 19.711 | 19.711 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053682 | 0.053682 | 0.053682 | 0.0 | 0.27 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.17067 | 0.17067 | 0.17067 | 0.0 | 0.86 Other | | 0.01392 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137207 ave 137207 max 137207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137207 Ave neighs/atom = 68.6035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.553735486316, Press = 1.09909787945133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8029.3618 -8029.3618 -8114.6623 -8114.6623 330.12183 330.12183 23604.075 23604.075 863.0581 863.0581 59000 -8032.1444 -8032.1444 -8116.8074 -8116.8074 327.65458 327.65458 23619.405 23619.405 -691.43828 -691.43828 Loop time of 20.6006 on 1 procs for 1000 steps with 2000 atoms Performance: 4.194 ns/day, 5.722 hours/ns, 48.542 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.197 | 20.197 | 20.197 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14651 | 0.14651 | 0.14651 | 0.0 | 0.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24313 | 0.24313 | 0.24313 | 0.0 | 1.18 Other | | 0.01401 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137311 ave 137311 max 137311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137311 Ave neighs/atom = 68.6555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.537103057389, Press = 0.53776342304802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8032.1444 -8032.1444 -8116.8074 -8116.8074 327.65458 327.65458 23619.405 23619.405 -691.43828 -691.43828 60000 -8028.4035 -8028.4035 -8117.2797 -8117.2797 343.96022 343.96022 23602.075 23602.075 1050.1692 1050.1692 Loop time of 20.8139 on 1 procs for 1000 steps with 2000 atoms Performance: 4.151 ns/day, 5.782 hours/ns, 48.045 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.517 | 20.517 | 20.517 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055982 | 0.055982 | 0.055982 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20624 | 0.20624 | 0.20624 | 0.0 | 0.99 Other | | 0.03434 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137187 ave 137187 max 137187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137187 Ave neighs/atom = 68.5935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.532407251029, Press = 1.22727318174191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8028.4035 -8028.4035 -8117.2797 -8117.2797 343.96022 343.96022 23602.075 23602.075 1050.1692 1050.1692 61000 -8025.0721 -8025.0721 -8113.2975 -8113.2975 341.44133 341.44133 23635.618 23635.618 -2012.424 -2012.424 Loop time of 20.7238 on 1 procs for 1000 steps with 2000 atoms Performance: 4.169 ns/day, 5.757 hours/ns, 48.254 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.364 | 20.364 | 20.364 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078612 | 0.078612 | 0.078612 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24667 | 0.24667 | 0.24667 | 0.0 | 1.19 Other | | 0.03478 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137264 ave 137264 max 137264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137264 Ave neighs/atom = 68.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.558462003222, Press = 0.263783749791638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8025.0721 -8025.0721 -8113.2975 -8113.2975 341.44133 341.44133 23635.618 23635.618 -2012.424 -2012.424 62000 -8031.155 -8031.155 -8116.7503 -8116.7503 331.26263 331.26263 23582.987 23582.987 2599.2627 2599.2627 Loop time of 17.9706 on 1 procs for 1000 steps with 2000 atoms Performance: 4.808 ns/day, 4.992 hours/ns, 55.646 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.715 | 17.715 | 17.715 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086178 | 0.086178 | 0.086178 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15434 | 0.15434 | 0.15434 | 0.0 | 0.86 Other | | 0.01509 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137277 ave 137277 max 137277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137277 Ave neighs/atom = 68.6385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.610867121726, Press = 1.11272942122152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8031.155 -8031.155 -8116.7503 -8116.7503 331.26263 331.26263 23582.987 23582.987 2599.2627 2599.2627 63000 -8026.5717 -8026.5717 -8115.3165 -8115.3165 343.45141 343.45141 23646.366 23646.366 -3014.2848 -3014.2848 Loop time of 23.7722 on 1 procs for 1000 steps with 2000 atoms Performance: 3.634 ns/day, 6.603 hours/ns, 42.066 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.21 | 23.21 | 23.21 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20126 | 0.20126 | 0.20126 | 0.0 | 0.85 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.32503 | 0.32503 | 0.32503 | 0.0 | 1.37 Other | | 0.03546 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137348 ave 137348 max 137348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137348 Ave neighs/atom = 68.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.652729469251, Press = 0.852706452912392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8026.5717 -8026.5717 -8115.3165 -8115.3165 343.45141 343.45141 23646.366 23646.366 -3014.2848 -3014.2848 64000 -8029.6258 -8029.6258 -8114.8297 -8114.8297 329.74769 329.74769 23584.56 23584.56 2625.6492 2625.6492 Loop time of 24.4257 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.785 hours/ns, 40.940 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.038 | 24.038 | 24.038 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09765 | 0.09765 | 0.09765 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25508 | 0.25508 | 0.25508 | 0.0 | 1.04 Other | | 0.03495 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137165 ave 137165 max 137165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137165 Ave neighs/atom = 68.5825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.656336588609, Press = 0.189799973406575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8029.6258 -8029.6258 -8114.8297 -8114.8297 329.74769 329.74769 23584.56 23584.56 2625.6492 2625.6492 65000 -8032.5958 -8032.5958 -8115.7194 -8115.7194 321.69701 321.69701 23636.225 23636.225 -2391.899 -2391.899 Loop time of 22.191 on 1 procs for 1000 steps with 2000 atoms Performance: 3.893 ns/day, 6.164 hours/ns, 45.063 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.805 | 21.805 | 21.805 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10319 | 0.10319 | 0.10319 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26801 | 0.26801 | 0.26801 | 0.0 | 1.21 Other | | 0.01449 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 68.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.647200899992, Press = 1.96035863956784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8032.5958 -8032.5958 -8115.7194 -8115.7194 321.69701 321.69701 23636.225 23636.225 -2391.899 -2391.899 66000 -8027.8909 -8027.8909 -8116.7162 -8116.7162 343.76321 343.76321 23599.986 23599.986 1220.4141 1220.4141 Loop time of 23.0518 on 1 procs for 1000 steps with 2000 atoms Performance: 3.748 ns/day, 6.403 hours/ns, 43.381 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.675 | 22.675 | 22.675 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096271 | 0.096271 | 0.096271 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17519 | 0.17519 | 0.17519 | 0.0 | 0.76 Other | | 0.1052 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137207 ave 137207 max 137207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137207 Ave neighs/atom = 68.6035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.613805363995, Press = -1.77035214177903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8027.8909 -8027.8909 -8116.7162 -8116.7162 343.76321 343.76321 23599.986 23599.986 1220.4141 1220.4141 67000 -8028.3922 -8028.3922 -8115.8795 -8115.8795 338.58473 338.58473 23607.668 23607.668 564.17739 564.17739 Loop time of 21.3831 on 1 procs for 1000 steps with 2000 atoms Performance: 4.041 ns/day, 5.940 hours/ns, 46.766 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.093 | 21.093 | 21.093 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096038 | 0.096038 | 0.096038 | 0.0 | 0.45 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15917 | 0.15917 | 0.15917 | 0.0 | 0.74 Other | | 0.03442 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137329 ave 137329 max 137329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137329 Ave neighs/atom = 68.6645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.595340233028, Press = 2.08186178017131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8028.3922 -8028.3922 -8115.8795 -8115.8795 338.58473 338.58473 23607.668 23607.668 564.17739 564.17739 68000 -8030.1647 -8030.1647 -8116.0493 -8116.0493 332.38227 332.38227 23626.241 23626.241 -1206.3201 -1206.3201 Loop time of 22.3509 on 1 procs for 1000 steps with 2000 atoms Performance: 3.866 ns/day, 6.209 hours/ns, 44.741 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.904 | 21.904 | 21.904 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1174 | 0.1174 | 0.1174 | 0.0 | 0.53 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.27449 | 0.27449 | 0.27449 | 0.0 | 1.23 Other | | 0.05452 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137306 ave 137306 max 137306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137306 Ave neighs/atom = 68.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.645880324908, Press = 0.117623345842398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8030.1647 -8030.1647 -8116.0493 -8116.0493 332.38227 332.38227 23626.241 23626.241 -1206.3201 -1206.3201 69000 -8023.9503 -8023.9503 -8112.5966 -8112.5966 343.07054 343.07054 23595.156 23595.156 1881.9588 1881.9588 Loop time of 22.0059 on 1 procs for 1000 steps with 2000 atoms Performance: 3.926 ns/day, 6.113 hours/ns, 45.442 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.651 | 21.651 | 21.651 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087477 | 0.087477 | 0.087477 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21293 | 0.21293 | 0.21293 | 0.0 | 0.97 Other | | 0.05458 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 68.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.687097165127, Press = 1.41750089014636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8023.9503 -8023.9503 -8112.5966 -8112.5966 343.07054 343.07054 23595.156 23595.156 1881.9588 1881.9588 70000 -8029.6772 -8029.6772 -8115.6307 -8115.6307 332.64888 332.64888 23648.077 23648.077 -3276.1102 -3276.1102 Loop time of 21.0687 on 1 procs for 1000 steps with 2000 atoms Performance: 4.101 ns/day, 5.852 hours/ns, 47.464 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.757 | 20.757 | 20.757 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17455 | 0.17455 | 0.17455 | 0.0 | 0.83 Other | | 0.01473 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137382 ave 137382 max 137382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137382 Ave neighs/atom = 68.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.715836967048, Press = 0.225520006501488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8029.6772 -8029.6772 -8115.6307 -8115.6307 332.64888 332.64888 23648.077 23648.077 -3276.1102 -3276.1102 71000 -8030.8059 -8030.8059 -8115.9847 -8115.9847 329.65105 329.65105 23544.541 23544.541 6262.0427 6262.0427 Loop time of 21.1535 on 1 procs for 1000 steps with 2000 atoms Performance: 4.084 ns/day, 5.876 hours/ns, 47.274 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.749 | 20.749 | 20.749 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11731 | 0.11731 | 0.11731 | 0.0 | 0.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22275 | 0.22275 | 0.22275 | 0.0 | 1.05 Other | | 0.0646 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137130 ave 137130 max 137130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137130 Ave neighs/atom = 68.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.719446558165, Press = 1.09159662459977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8030.8059 -8030.8059 -8115.9847 -8115.9847 329.65105 329.65105 23544.541 23544.541 6262.0427 6262.0427 72000 -8028.012 -8028.012 -8114.4707 -8114.4707 334.60417 334.60417 23646.794 23646.794 -2988.3021 -2988.3021 Loop time of 19.1323 on 1 procs for 1000 steps with 2000 atoms Performance: 4.516 ns/day, 5.315 hours/ns, 52.267 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.819 | 18.819 | 18.819 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15673 | 0.15673 | 0.15673 | 0.0 | 0.82 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14234 | 0.14234 | 0.14234 | 0.0 | 0.74 Other | | 0.01418 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137461 ave 137461 max 137461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137461 Ave neighs/atom = 68.7305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.676817975338, Press = 1.13560858780058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8028.012 -8028.012 -8114.4707 -8114.4707 334.60417 334.60417 23646.794 23646.794 -2988.3021 -2988.3021 73000 -8032.5093 -8032.5093 -8119.4269 -8119.4269 336.38002 336.38002 23596.476 23596.476 1475.4516 1475.4516 Loop time of 19.9953 on 1 procs for 1000 steps with 2000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.012 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.64 | 19.64 | 19.64 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07688 | 0.07688 | 0.07688 | 0.0 | 0.38 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.26424 | 0.26424 | 0.26424 | 0.0 | 1.32 Other | | 0.01431 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137194 ave 137194 max 137194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137194 Ave neighs/atom = 68.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.663499721575, Press = 0.589211476464619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8032.5093 -8032.5093 -8119.4269 -8119.4269 336.38002 336.38002 23596.476 23596.476 1475.4516 1475.4516 74000 -8028.7605 -8028.7605 -8114.552 -8114.552 332.02223 332.02223 23615.343 23615.343 -159.53854 -159.53854 Loop time of 18.8931 on 1 procs for 1000 steps with 2000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.929 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.523 | 18.523 | 18.523 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095698 | 0.095698 | 0.095698 | 0.0 | 0.51 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19823 | 0.19823 | 0.19823 | 0.0 | 1.05 Other | | 0.07562 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 68.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.704843214817, Press = 1.19341445976626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8028.7605 -8028.7605 -8114.552 -8114.552 332.02223 332.02223 23615.343 23615.343 -159.53854 -159.53854 75000 -8027.5234 -8027.5234 -8114.3243 -8114.3243 335.92873 335.92873 23617.335 23617.335 -404.09013 -404.09013 Loop time of 19.6561 on 1 procs for 1000 steps with 2000 atoms Performance: 4.396 ns/day, 5.460 hours/ns, 50.875 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.441 | 19.441 | 19.441 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036971 | 0.036971 | 0.036971 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1634 | 0.1634 | 0.1634 | 0.0 | 0.83 Other | | 0.01465 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137328 ave 137328 max 137328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137328 Ave neighs/atom = 68.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72820786968, Press = 0.263704386803997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8027.5234 -8027.5234 -8114.3243 -8114.3243 335.92873 335.92873 23617.335 23617.335 -404.09013 -404.09013 76000 -8031.1506 -8031.1506 -8115.697 -8115.697 327.20328 327.20328 23590.655 23590.655 1942.2915 1942.2915 Loop time of 18.49 on 1 procs for 1000 steps with 2000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.083 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.214 | 18.214 | 18.214 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077596 | 0.077596 | 0.077596 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18322 | 0.18322 | 0.18322 | 0.0 | 0.99 Other | | 0.015 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137333 ave 137333 max 137333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137333 Ave neighs/atom = 68.6665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.775254054259, Press = 1.85038571091961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8031.1506 -8031.1506 -8115.697 -8115.697 327.20328 327.20328 23590.655 23590.655 1942.2915 1942.2915 77000 -8029.4746 -8029.4746 -8115.5839 -8115.5839 333.25183 333.25183 23645.663 23645.663 -2931.8643 -2931.8643 Loop time of 19.5645 on 1 procs for 1000 steps with 2000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.113 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.192 | 19.192 | 19.192 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098533 | 0.098533 | 0.098533 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25926 | 0.25926 | 0.25926 | 0.0 | 1.33 Other | | 0.01494 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137384 ave 137384 max 137384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137384 Ave neighs/atom = 68.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.780317645093, Press = -0.0302313595608949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8029.4746 -8029.4746 -8115.5839 -8115.5839 333.25183 333.25183 23645.663 23645.663 -2931.8643 -2931.8643 78000 -8029.2371 -8029.2371 -8116.2856 -8116.2856 336.88644 336.88644 23581.624 23581.624 2817.0214 2817.0214 Loop time of 18.8567 on 1 procs for 1000 steps with 2000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.032 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.627 | 18.627 | 18.627 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037634 | 0.037634 | 0.037634 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1754 | 0.1754 | 0.1754 | 0.0 | 0.93 Other | | 0.01631 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137190 ave 137190 max 137190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137190 Ave neighs/atom = 68.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.739569270327, Press = 1.06816318049703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8029.2371 -8029.2371 -8116.2856 -8116.2856 336.88644 336.88644 23581.624 23581.624 2817.0214 2817.0214 79000 -8032.7564 -8032.7564 -8116.6557 -8116.6557 324.69892 324.69892 23638.553 23638.553 -2424.2709 -2424.2709 Loop time of 18.39 on 1 procs for 1000 steps with 2000 atoms Performance: 4.698 ns/day, 5.108 hours/ns, 54.377 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.033 | 18.033 | 18.033 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077394 | 0.077394 | 0.077394 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24456 | 0.24456 | 0.24456 | 0.0 | 1.33 Other | | 0.03469 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137340 ave 137340 max 137340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137340 Ave neighs/atom = 68.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.724719828176, Press = 0.792314207399518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8032.7564 -8032.7564 -8116.6557 -8116.6557 324.69892 324.69892 23638.553 23638.553 -2424.2709 -2424.2709 80000 -8029.0163 -8029.0163 -8113.4114 -8113.4114 326.61763 326.61763 23601.728 23601.728 990.68486 990.68486 Loop time of 18.0501 on 1 procs for 1000 steps with 2000 atoms Performance: 4.787 ns/day, 5.014 hours/ns, 55.401 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.707 | 17.707 | 17.707 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096374 | 0.096374 | 0.096374 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23261 | 0.23261 | 0.23261 | 0.0 | 1.29 Other | | 0.01451 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137136 ave 137136 max 137136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137136 Ave neighs/atom = 68.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.696991320846, Press = 0.597215386393886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8029.0163 -8029.0163 -8113.4114 -8113.4114 326.61763 326.61763 23601.728 23601.728 990.68486 990.68486 81000 -8031.167 -8031.167 -8117.9256 -8117.9256 335.76443 335.76443 23617.267 23617.267 -466.94785 -466.94785 Loop time of 18.2737 on 1 procs for 1000 steps with 2000 atoms Performance: 4.728 ns/day, 5.076 hours/ns, 54.724 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.009 | 18.009 | 18.009 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077557 | 0.077557 | 0.077557 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17264 | 0.17264 | 0.17264 | 0.0 | 0.94 Other | | 0.01429 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137344 ave 137344 max 137344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137344 Ave neighs/atom = 68.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.709160660631, Press = 0.79981010632906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8031.167 -8031.167 -8117.9256 -8117.9256 335.76443 335.76443 23617.267 23617.267 -466.94785 -466.94785 82000 -8029.8525 -8029.8525 -8114.26 -8114.26 326.66573 326.66573 23612.458 23612.458 -136.91114 -136.91114 Loop time of 18.1524 on 1 procs for 1000 steps with 2000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.089 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.848 | 17.848 | 17.848 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057003 | 0.057003 | 0.057003 | 0.0 | 0.31 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.21215 | 0.21215 | 0.21215 | 0.0 | 1.17 Other | | 0.03474 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137209 ave 137209 max 137209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137209 Ave neighs/atom = 68.6045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.669713188977, Press = 0.412212892786631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8029.8525 -8029.8525 -8114.26 -8114.26 326.66573 326.66573 23612.458 23612.458 -136.91114 -136.91114 83000 -8029.8223 -8029.8223 -8112.7289 -8112.7289 320.8572 320.8572 23603.834 23603.834 853.54208 853.54208 Loop time of 18.2066 on 1 procs for 1000 steps with 2000 atoms Performance: 4.746 ns/day, 5.057 hours/ns, 54.925 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.953 | 17.953 | 17.953 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086666 | 0.086666 | 0.086666 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.132 | 0.132 | 0.132 | 0.0 | 0.73 Other | | 0.03448 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 68.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.679648610757, Press = 1.0186698672903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8029.8223 -8029.8223 -8112.7289 -8112.7289 320.8572 320.8572 23603.834 23603.834 853.54208 853.54208 84000 -8026.8724 -8026.8724 -8113.4764 -8113.4764 335.16641 335.16641 23639.091 23639.091 -2363.1632 -2363.1632 Loop time of 18.1696 on 1 procs for 1000 steps with 2000 atoms Performance: 4.755 ns/day, 5.047 hours/ns, 55.037 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.805 | 17.805 | 17.805 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097556 | 0.097556 | 0.097556 | 0.0 | 0.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23241 | 0.23241 | 0.23241 | 0.0 | 1.28 Other | | 0.03495 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137417 ave 137417 max 137417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137417 Ave neighs/atom = 68.7085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.693364929295, Press = 0.0323553204015465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8026.8724 -8026.8724 -8113.4764 -8113.4764 335.16641 335.16641 23639.091 23639.091 -2363.1632 -2363.1632 85000 -8029.5835 -8029.5835 -8116.0896 -8116.0896 334.78767 334.78767 23576.712 23576.712 3320.6131 3320.6131 Loop time of 18.2941 on 1 procs for 1000 steps with 2000 atoms Performance: 4.723 ns/day, 5.082 hours/ns, 54.663 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.009 | 18.009 | 18.009 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037853 | 0.037853 | 0.037853 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.192 | 0.192 | 0.192 | 0.0 | 1.05 Other | | 0.05481 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137226 ave 137226 max 137226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137226 Ave neighs/atom = 68.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.722124429695, Press = 1.08033050889515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8029.5835 -8029.5835 -8116.0896 -8116.0896 334.78767 334.78767 23576.712 23576.712 3320.6131 3320.6131 86000 -8025.3119 -8025.3119 -8111.9897 -8111.9897 335.45209 335.45209 23652.247 23652.247 -3407.9934 -3407.9934 Loop time of 14.3948 on 1 procs for 1000 steps with 2000 atoms Performance: 6.002 ns/day, 3.999 hours/ns, 69.469 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.129 | 14.129 | 14.129 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036392 | 0.036392 | 0.036392 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19421 | 0.19421 | 0.19421 | 0.0 | 1.35 Other | | 0.03517 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137373 ave 137373 max 137373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137373 Ave neighs/atom = 68.6865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.743210310984, Press = 0.598061162416389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8025.3119 -8025.3119 -8111.9897 -8111.9897 335.45209 335.45209 23652.247 23652.247 -3407.9934 -3407.9934 87000 -8030.957 -8030.957 -8115.0201 -8115.0201 325.3331 325.3331 23591.457 23591.457 1818.3592 1818.3592 Loop time of 14.6084 on 1 procs for 1000 steps with 2000 atoms Performance: 5.914 ns/day, 4.058 hours/ns, 68.454 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.382 | 14.382 | 14.382 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058017 | 0.058017 | 0.058017 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13328 | 0.13328 | 0.13328 | 0.0 | 0.91 Other | | 0.03493 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137218 ave 137218 max 137218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137218 Ave neighs/atom = 68.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.757202572568, Press = 0.425825263806772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8030.957 -8030.957 -8115.0201 -8115.0201 325.3331 325.3331 23591.457 23591.457 1818.3592 1818.3592 88000 -8029.0143 -8029.0143 -8115.6261 -8115.6261 335.19679 335.19679 23621.113 23621.113 -748.07545 -748.07545 Loop time of 12.627 on 1 procs for 1000 steps with 2000 atoms Performance: 6.842 ns/day, 3.508 hours/ns, 79.195 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.384 | 12.384 | 12.384 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036015 | 0.036015 | 0.036015 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19248 | 0.19248 | 0.19248 | 0.0 | 1.52 Other | | 0.01455 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137412 ave 137412 max 137412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137412 Ave neighs/atom = 68.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.741491106584, Press = 0.851419567863282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8029.0143 -8029.0143 -8115.6261 -8115.6261 335.19679 335.19679 23621.113 23621.113 -748.07545 -748.07545 89000 -8027.0194 -8027.0194 -8115.116 -8115.116 340.94296 340.94296 23614.221 23614.221 10.946499 10.946499 Loop time of 13.8132 on 1 procs for 1000 steps with 2000 atoms Performance: 6.255 ns/day, 3.837 hours/ns, 72.395 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.59 | 13.59 | 13.59 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076787 | 0.076787 | 0.076787 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13169 | 0.13169 | 0.13169 | 0.0 | 0.95 Other | | 0.01444 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137249 ave 137249 max 137249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137249 Ave neighs/atom = 68.6245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.720758396166, Press = 0.292829115627574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8027.0194 -8027.0194 -8115.116 -8115.116 340.94296 340.94296 23614.221 23614.221 10.946499 10.946499 90000 -8030.3529 -8030.3529 -8116.1504 -8116.1504 332.04514 332.04514 23607.076 23607.076 603.78007 603.78007 Loop time of 15.2065 on 1 procs for 1000 steps with 2000 atoms Performance: 5.682 ns/day, 4.224 hours/ns, 65.761 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15 | 15 | 15 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077343 | 0.077343 | 0.077343 | 0.0 | 0.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11516 | 0.11516 | 0.11516 | 0.0 | 0.76 Other | | 0.01446 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137248 ave 137248 max 137248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137248 Ave neighs/atom = 68.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.738328807352, Press = 0.73530166377626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8030.3529 -8030.3529 -8116.1504 -8116.1504 332.04514 332.04514 23607.076 23607.076 603.78007 603.78007 91000 -8027.4845 -8027.4845 -8113.4016 -8113.4016 332.50821 332.50821 23618.806 23618.806 -551.57544 -551.57544 Loop time of 13.1975 on 1 procs for 1000 steps with 2000 atoms Performance: 6.547 ns/day, 3.666 hours/ns, 75.772 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.005 | 13.005 | 13.005 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066039 | 0.066039 | 0.066039 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11228 | 0.11228 | 0.11228 | 0.0 | 0.85 Other | | 0.01413 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137208 ave 137208 max 137208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137208 Ave neighs/atom = 68.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.773572362892, Press = 0.324415744480967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8027.4845 -8027.4845 -8113.4016 -8113.4016 332.50821 332.50821 23618.806 23618.806 -551.57544 -551.57544 92000 -8030.9702 -8030.9702 -8115.5017 -8115.5017 327.14569 327.14569 23606.217 23606.217 443.87149 443.87149 Loop time of 13.1248 on 1 procs for 1000 steps with 2000 atoms Performance: 6.583 ns/day, 3.646 hours/ns, 76.192 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.922 | 12.922 | 12.922 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035962 | 0.035962 | 0.035962 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1319 | 0.1319 | 0.1319 | 0.0 | 1.00 Other | | 0.03475 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 68.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.763347277017, Press = 0.567810802744897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8030.9702 -8030.9702 -8115.5017 -8115.5017 327.14569 327.14569 23606.217 23606.217 443.87149 443.87149 93000 -8028.9597 -8028.9597 -8113.4556 -8113.4556 327.00789 327.00789 23615.743 23615.743 -181.25301 -181.25301 Loop time of 16.379 on 1 procs for 1000 steps with 2000 atoms Performance: 5.275 ns/day, 4.550 hours/ns, 61.054 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.209 | 16.209 | 16.209 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03861 | 0.03861 | 0.03861 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11622 | 0.11622 | 0.11622 | 0.0 | 0.71 Other | | 0.01546 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137272 ave 137272 max 137272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137272 Ave neighs/atom = 68.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.768345051827, Press = 0.378756811996679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8028.9597 -8028.9597 -8113.4556 -8113.4556 327.00789 327.00789 23615.743 23615.743 -181.25301 -181.25301 94000 -8033.0121 -8033.0121 -8116.6528 -8116.6528 323.69805 323.69805 23607.735 23607.735 299.44449 299.44449 Loop time of 16.6549 on 1 procs for 1000 steps with 2000 atoms Performance: 5.188 ns/day, 4.626 hours/ns, 60.043 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.404 | 16.404 | 16.404 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079225 | 0.079225 | 0.079225 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15562 | 0.15562 | 0.15562 | 0.0 | 0.93 Other | | 0.01593 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 68.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.750106254395, Press = 0.454199968336775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8033.0121 -8033.0121 -8116.6528 -8116.6528 323.69805 323.69805 23607.735 23607.735 299.44449 299.44449 95000 -8028.8625 -8028.8625 -8116.4915 -8116.4915 339.13314 339.13314 23611.223 23611.223 248.5837 248.5837 Loop time of 19.1895 on 1 procs for 1000 steps with 2000 atoms Performance: 4.502 ns/day, 5.330 hours/ns, 52.112 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.925 | 18.925 | 18.925 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061182 | 0.061182 | 0.061182 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16668 | 0.16668 | 0.16668 | 0.0 | 0.87 Other | | 0.03681 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137289 ave 137289 max 137289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137289 Ave neighs/atom = 68.6445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.741385823308, Press = 0.401588325806514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8028.8625 -8028.8625 -8116.4915 -8116.4915 339.13314 339.13314 23611.223 23611.223 248.5837 248.5837 96000 -8032.0114 -8032.0114 -8117.951 -8117.951 332.59507 332.59507 23611.911 23611.911 -57.873223 -57.873223 Loop time of 18.4871 on 1 procs for 1000 steps with 2000 atoms Performance: 4.674 ns/day, 5.135 hours/ns, 54.092 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.085 | 18.085 | 18.085 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089553 | 0.089553 | 0.089553 | 0.0 | 0.48 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.25582 | 0.25582 | 0.25582 | 0.0 | 1.38 Other | | 0.05679 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 68.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.712861247709, Press = 0.527339474468059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8032.0114 -8032.0114 -8117.951 -8117.951 332.59507 332.59507 23611.911 23611.911 -57.873223 -57.873223 97000 -8030.1148 -8030.1148 -8116.1594 -8116.1594 333.00164 333.00164 23613.156 23613.156 -39.081264 -39.081264 Loop time of 18.6583 on 1 procs for 1000 steps with 2000 atoms Performance: 4.631 ns/day, 5.183 hours/ns, 53.595 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.445 | 18.445 | 18.445 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080718 | 0.080718 | 0.080718 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.096494 | 0.096494 | 0.096494 | 0.0 | 0.52 Other | | 0.0362 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137219 ave 137219 max 137219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137219 Ave neighs/atom = 68.6095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.716530935017, Press = 0.211819518493597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8030.1148 -8030.1148 -8116.1594 -8116.1594 333.00164 333.00164 23613.156 23613.156 -39.081264 -39.081264 98000 -8027.8607 -8027.8607 -8115.4177 -8115.4177 338.85472 338.85472 23615.517 23615.517 -155.6099 -155.6099 Loop time of 19.0437 on 1 procs for 1000 steps with 2000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.511 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.728 | 18.728 | 18.728 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081846 | 0.081846 | 0.081846 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21732 | 0.21732 | 0.21732 | 0.0 | 1.14 Other | | 0.01687 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 68.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72238792825, Press = 0.442853492881415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8027.8607 -8027.8607 -8115.4177 -8115.4177 338.85472 338.85472 23615.517 23615.517 -155.6099 -155.6099 99000 -8032.435 -8032.435 -8117.9074 -8117.9074 330.78714 330.78714 23610.651 23610.651 45.854001 45.854001 Loop time of 18.5258 on 1 procs for 1000 steps with 2000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.979 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.214 | 18.214 | 18.214 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059351 | 0.059351 | 0.059351 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23627 | 0.23627 | 0.23627 | 0.0 | 1.28 Other | | 0.0163 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137301 ave 137301 max 137301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137301 Ave neighs/atom = 68.6505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.719405598554, Press = 0.0992296500440791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8032.435 -8032.435 -8117.9074 -8117.9074 330.78714 330.78714 23610.651 23610.651 45.854001 45.854001 100000 -8028.6128 -8028.6128 -8115.1397 -8115.1397 334.86798 334.86798 23613.768 23613.768 -93.031721 -93.031721 Loop time of 18.3289 on 1 procs for 1000 steps with 2000 atoms Performance: 4.714 ns/day, 5.091 hours/ns, 54.559 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.898 | 17.898 | 17.898 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19951 | 0.19951 | 0.19951 | 0.0 | 1.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19564 | 0.19564 | 0.19564 | 0.0 | 1.07 Other | | 0.03585 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 68.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.69641953144, Press = 0.489197419324422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8028.6128 -8028.6128 -8115.1397 -8115.1397 334.86798 334.86798 23613.768 23613.768 -93.031721 -93.031721 101000 -8031.4906 -8031.4906 -8115.2239 -8115.2239 324.05656 324.05656 23613.515 23613.515 -134.49577 -134.49577 Loop time of 18.6192 on 1 procs for 1000 steps with 2000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.708 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.327 | 18.327 | 18.327 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060412 | 0.060412 | 0.060412 | 0.0 | 0.32 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.21633 | 0.21633 | 0.21633 | 0.0 | 1.16 Other | | 0.01579 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137287 ave 137287 max 137287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137287 Ave neighs/atom = 68.6435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.683556484671, Press = -0.237684147868007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8031.4906 -8031.4906 -8115.2239 -8115.2239 324.05656 324.05656 23613.515 23613.515 -134.49577 -134.49577 102000 -8026.8886 -8026.8886 -8114.371 -8114.371 338.56562 338.56562 23602.744 23602.744 1041.5703 1041.5703 Loop time of 18.7504 on 1 procs for 1000 steps with 2000 atoms Performance: 4.608 ns/day, 5.208 hours/ns, 53.332 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1003 | 0.1003 | 0.1003 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19828 | 0.19828 | 0.19828 | 0.0 | 1.06 Other | | 0.01613 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137227 ave 137227 max 137227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137227 Ave neighs/atom = 68.6135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.685027497869, Press = 1.1594356869101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8026.8886 -8026.8886 -8114.371 -8114.371 338.56562 338.56562 23602.744 23602.744 1041.5703 1041.5703 103000 -8031.8728 -8031.8728 -8115.9067 -8115.9067 325.2201 325.2201 23636.766 23636.766 -2238.4251 -2238.4251 Loop time of 18.5939 on 1 procs for 1000 steps with 2000 atoms Performance: 4.647 ns/day, 5.165 hours/ns, 53.781 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.303 | 18.303 | 18.303 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040168 | 0.040168 | 0.040168 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21557 | 0.21557 | 0.21557 | 0.0 | 1.16 Other | | 0.03552 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137296 ave 137296 max 137296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137296 Ave neighs/atom = 68.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.673947395066, Press = -0.53856784807109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8031.8728 -8031.8728 -8115.9067 -8115.9067 325.2201 325.2201 23636.766 23636.766 -2238.4251 -2238.4251 104000 -8027.0445 -8027.0445 -8113.3417 -8113.3417 333.97936 333.97936 23591.518 23591.518 2068.7075 2068.7075 Loop time of 18.4388 on 1 procs for 1000 steps with 2000 atoms Performance: 4.686 ns/day, 5.122 hours/ns, 54.233 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.978 | 17.978 | 17.978 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11945 | 0.11945 | 0.11945 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32567 | 0.32567 | 0.32567 | 0.0 | 1.77 Other | | 0.0158 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137158 ave 137158 max 137158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137158 Ave neighs/atom = 68.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.695137379898, Press = 0.767496814802936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8027.0445 -8027.0445 -8113.3417 -8113.3417 333.97936 333.97936 23591.518 23591.518 2068.7075 2068.7075 105000 -8031.7472 -8031.7472 -8114.9518 -8114.9518 322.01042 322.01042 23624.534 23624.534 -1109.8959 -1109.8959 Loop time of 19.0329 on 1 procs for 1000 steps with 2000 atoms Performance: 4.540 ns/day, 5.287 hours/ns, 52.541 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.657 | 18.657 | 18.657 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1613 | 0.1613 | 0.1613 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17765 | 0.17765 | 0.17765 | 0.0 | 0.93 Other | | 0.03733 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137311 ave 137311 max 137311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137311 Ave neighs/atom = 68.6555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.69421129408, Press = 0.155927631985918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8031.7472 -8031.7472 -8114.9518 -8114.9518 322.01042 322.01042 23624.534 23624.534 -1109.8959 -1109.8959 106000 -8029.6667 -8029.6667 -8113.7762 -8113.7762 325.51245 325.51245 23608.413 23608.413 344.23048 344.23048 Loop time of 18.5195 on 1 procs for 1000 steps with 2000 atoms Performance: 4.665 ns/day, 5.144 hours/ns, 53.997 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.33 | 18.33 | 18.33 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059228 | 0.059228 | 0.059228 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1148 | 0.1148 | 0.1148 | 0.0 | 0.62 Other | | 0.01589 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137248 ave 137248 max 137248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137248 Ave neighs/atom = 68.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.696414101135, Press = 0.254604273733713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8029.6667 -8029.6667 -8113.7762 -8113.7762 325.51245 325.51245 23608.413 23608.413 344.23048 344.23048 107000 -8028.8786 -8028.8786 -8113.9193 -8113.9193 329.1161 329.1161 23619.953 23619.953 -652.13848 -652.13848 Loop time of 18.4814 on 1 procs for 1000 steps with 2000 atoms Performance: 4.675 ns/day, 5.134 hours/ns, 54.108 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.151 | 18.151 | 18.151 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078464 | 0.078464 | 0.078464 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21611 | 0.21611 | 0.21611 | 0.0 | 1.17 Other | | 0.03579 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137280 ave 137280 max 137280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137280 Ave neighs/atom = 68.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.668671573143, Press = 0.187799723392306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8028.8786 -8028.8786 -8113.9193 -8113.9193 329.1161 329.1161 23619.953 23619.953 -652.13848 -652.13848 108000 -8033.5523 -8033.5523 -8115.2837 -8115.2837 316.309 316.309 23602.737 23602.737 738.4904 738.4904 Loop time of 18.2541 on 1 procs for 1000 steps with 2000 atoms Performance: 4.733 ns/day, 5.071 hours/ns, 54.782 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.945 | 17.945 | 17.945 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059153 | 0.059153 | 0.059153 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17384 | 0.17384 | 0.17384 | 0.0 | 0.95 Other | | 0.07599 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 68.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.658216695077, Press = 0.107667363050333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8033.5523 -8033.5523 -8115.2837 -8115.2837 316.309 316.309 23602.737 23602.737 738.4904 738.4904 109000 -8029.6171 -8029.6171 -8115.2703 -8115.2703 331.48679 331.48679 23622.213 23622.213 -910.67759 -910.67759 Loop time of 18.3702 on 1 procs for 1000 steps with 2000 atoms Performance: 4.703 ns/day, 5.103 hours/ns, 54.436 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.999 | 17.999 | 17.999 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099096 | 0.099096 | 0.099096 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21589 | 0.21589 | 0.21589 | 0.0 | 1.18 Other | | 0.05612 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137330 ave 137330 max 137330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137330 Ave neighs/atom = 68.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.663010836452, Press = 0.337987020169035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8029.6171 -8029.6171 -8115.2703 -8115.2703 331.48679 331.48679 23622.213 23622.213 -910.67759 -910.67759 110000 -8026.4091 -8026.4091 -8114.2405 -8114.2405 339.91666 339.91666 23610.812 23610.812 294.85726 294.85726 Loop time of 17.8453 on 1 procs for 1000 steps with 2000 atoms Performance: 4.842 ns/day, 4.957 hours/ns, 56.037 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.536 | 17.536 | 17.536 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059358 | 0.059358 | 0.059358 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23478 | 0.23478 | 0.23478 | 0.0 | 1.32 Other | | 0.01549 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137265 ave 137265 max 137265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137265 Ave neighs/atom = 68.6325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.679855051523, Press = -0.126560017965334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8026.4091 -8026.4091 -8114.2405 -8114.2405 339.91666 339.91666 23610.812 23610.812 294.85726 294.85726 111000 -8030.0038 -8030.0038 -8114.1803 -8114.1803 325.77193 325.77193 23607.364 23607.364 505.89928 505.89928 Loop time of 18.4613 on 1 procs for 1000 steps with 2000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.167 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.149 | 18.149 | 18.149 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099635 | 0.099635 | 0.099635 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17701 | 0.17701 | 0.17701 | 0.0 | 0.96 Other | | 0.03556 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137328 ave 137328 max 137328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137328 Ave neighs/atom = 68.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.713783979653, Press = 0.722819031769973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8030.0038 -8030.0038 -8114.1803 -8114.1803 325.77193 325.77193 23607.364 23607.364 505.89928 505.89928 112000 -8026.8608 -8026.8608 -8113.7499 -8113.7499 336.26959 336.26959 23627.163 23627.163 -1158.5814 -1158.5814 Loop time of 18.1754 on 1 procs for 1000 steps with 2000 atoms Performance: 4.754 ns/day, 5.049 hours/ns, 55.019 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.948 | 17.948 | 17.948 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058237 | 0.058237 | 0.058237 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13419 | 0.13419 | 0.13419 | 0.0 | 0.74 Other | | 0.03542 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137308 ave 137308 max 137308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137308 Ave neighs/atom = 68.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.723589967178, Press = -0.556700570422797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8026.8608 -8026.8608 -8113.7499 -8113.7499 336.26959 336.26959 23627.163 23627.163 -1158.5814 -1158.5814 113000 -8031.736 -8031.736 -8114.644 -8114.644 320.86248 320.86248 23585.514 23585.514 2423.7863 2423.7863 Loop time of 17.5828 on 1 procs for 1000 steps with 2000 atoms Performance: 4.914 ns/day, 4.884 hours/ns, 56.874 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.306 | 17.306 | 17.306 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047908 | 0.047908 | 0.047908 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21404 | 0.21404 | 0.21404 | 0.0 | 1.22 Other | | 0.01523 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137189 ave 137189 max 137189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137189 Ave neighs/atom = 68.5945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.726463781521, Press = 0.770136617164946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8031.736 -8031.736 -8114.644 -8114.644 320.86248 320.86248 23585.514 23585.514 2423.7863 2423.7863 114000 -8025.7945 -8025.7945 -8112.0387 -8112.0387 333.77369 333.77369 23644.916 23644.916 -2795.4953 -2795.4953 Loop time of 14.8861 on 1 procs for 1000 steps with 2000 atoms Performance: 5.804 ns/day, 4.135 hours/ns, 67.177 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.698 | 14.698 | 14.698 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038197 | 0.038197 | 0.038197 | 0.0 | 0.26 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1345 | 0.1345 | 0.1345 | 0.0 | 0.90 Other | | 0.01554 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137415 ave 137415 max 137415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137415 Ave neighs/atom = 68.7075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.739326547792, Press = -0.249197839426015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8025.7945 -8025.7945 -8112.0387 -8112.0387 333.77369 333.77369 23644.916 23644.916 -2795.4953 -2795.4953 115000 -8031.0511 -8031.0511 -8114.7567 -8114.7567 323.94932 323.94932 23597.841 23597.841 1305.7563 1305.7563 Loop time of 15.9116 on 1 procs for 1000 steps with 2000 atoms Performance: 5.430 ns/day, 4.420 hours/ns, 62.847 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.624 | 15.624 | 15.624 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057942 | 0.057942 | 0.057942 | 0.0 | 0.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17405 | 0.17405 | 0.17405 | 0.0 | 1.09 Other | | 0.05534 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 68.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.762112471218, Press = 0.239307307245854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8031.0511 -8031.0511 -8114.7567 -8114.7567 323.94932 323.94932 23597.841 23597.841 1305.7563 1305.7563 116000 -8027.9602 -8027.9602 -8116.9211 -8116.9211 344.28817 344.28817 23620.411 23620.411 -499.37963 -499.37963 Loop time of 14.5214 on 1 procs for 1000 steps with 2000 atoms Performance: 5.950 ns/day, 4.034 hours/ns, 68.864 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.241 | 14.241 | 14.241 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13881 | 0.13881 | 0.13881 | 0.0 | 0.96 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12588 | 0.12588 | 0.12588 | 0.0 | 0.87 Other | | 0.01597 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137324 ave 137324 max 137324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137324 Ave neighs/atom = 68.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.783334361758, Press = 0.169459942160168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8027.9602 -8027.9602 -8116.9211 -8116.9211 344.28817 344.28817 23620.411 23620.411 -499.37963 -499.37963 117000 -8029.5268 -8029.5268 -8116.9817 -8116.9817 338.45936 338.45936 23609.908 23609.908 424.62236 424.62236 Loop time of 14.9221 on 1 procs for 1000 steps with 2000 atoms Performance: 5.790 ns/day, 4.145 hours/ns, 67.015 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.692 | 14.692 | 14.692 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038434 | 0.038434 | 0.038434 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15574 | 0.15574 | 0.15574 | 0.0 | 1.04 Other | | 0.03578 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 68.6155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814585760574, Press = 0.0468445598985167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8029.5268 -8029.5268 -8116.9817 -8116.9817 338.45936 338.45936 23609.908 23609.908 424.62236 424.62236 118000 -8025.995 -8025.995 -8111.3815 -8111.3815 330.45452 330.45452 23617.616 23617.616 -129.24272 -129.24272 Loop time of 13.4188 on 1 procs for 1000 steps with 2000 atoms Performance: 6.439 ns/day, 3.727 hours/ns, 74.522 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.18 | 13.18 | 13.18 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058425 | 0.058425 | 0.058425 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16439 | 0.16439 | 0.16439 | 0.0 | 1.23 Other | | 0.01593 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 68.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.828636898496, Press = 0.235123202644382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8025.995 -8025.995 -8111.3815 -8111.3815 330.45452 330.45452 23617.616 23617.616 -129.24272 -129.24272 119000 -8029.504 -8029.504 -8114.6378 -8114.6378 329.47662 329.47662 23609.197 23609.197 324.00008 324.00008 Loop time of 14.5976 on 1 procs for 1000 steps with 2000 atoms Performance: 5.919 ns/day, 4.055 hours/ns, 68.505 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.388 | 14.388 | 14.388 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039057 | 0.039057 | 0.039057 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11509 | 0.11509 | 0.11509 | 0.0 | 0.79 Other | | 0.05567 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137314 ave 137314 max 137314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137314 Ave neighs/atom = 68.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.821054216075, Press = -0.356836640096639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8029.504 -8029.504 -8114.6378 -8114.6378 329.47662 329.47662 23609.197 23609.197 324.00008 324.00008 120000 -8030.7314 -8030.7314 -8116.424 -8116.424 331.63917 331.63917 23604.89 23604.89 586.28621 586.28621 Loop time of 12.3818 on 1 procs for 1000 steps with 2000 atoms Performance: 6.978 ns/day, 3.439 hours/ns, 80.764 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.173 | 12.173 | 12.173 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099328 | 0.099328 | 0.099328 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.094513 | 0.094513 | 0.094513 | 0.0 | 0.76 Other | | 0.01507 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137308 ave 137308 max 137308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137308 Ave neighs/atom = 68.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812950562114, Press = 0.70908832955566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8030.7314 -8030.7314 -8116.424 -8116.424 331.63917 331.63917 23604.89 23604.89 586.28621 586.28621 121000 -8029.0265 -8029.0265 -8114.1014 -8114.1014 329.24858 329.24858 23634.019 23634.019 -1906.452 -1906.452 Loop time of 12.1976 on 1 procs for 1000 steps with 2000 atoms Performance: 7.083 ns/day, 3.388 hours/ns, 81.983 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.991 | 11.991 | 11.991 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037599 | 0.037599 | 0.037599 | 0.0 | 0.31 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15371 | 0.15371 | 0.15371 | 0.0 | 1.26 Other | | 0.01575 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 68.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803170707596, Press = -0.547074940917288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8029.0265 -8029.0265 -8114.1014 -8114.1014 329.24858 329.24858 23634.019 23634.019 -1906.452 -1906.452 122000 -8032.5914 -8032.5914 -8116.5381 -8116.5381 324.88226 324.88226 23580.458 23580.458 2780.9193 2780.9193 Loop time of 13.4185 on 1 procs for 1000 steps with 2000 atoms Performance: 6.439 ns/day, 3.727 hours/ns, 74.524 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.208 | 13.208 | 13.208 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080172 | 0.080172 | 0.080172 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11473 | 0.11473 | 0.11473 | 0.0 | 0.86 Other | | 0.01548 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137240 ave 137240 max 137240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137240 Ave neighs/atom = 68.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.802095023419, Press = 0.558572072554713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8032.5914 -8032.5914 -8116.5381 -8116.5381 324.88226 324.88226 23580.458 23580.458 2780.9193 2780.9193 123000 -8029.2081 -8029.2081 -8116.2101 -8116.2101 336.7064 336.7064 23640.973 23640.973 -2456.6091 -2456.6091 Loop time of 12.3875 on 1 procs for 1000 steps with 2000 atoms Performance: 6.975 ns/day, 3.441 hours/ns, 80.727 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037817 | 0.037817 | 0.037817 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11549 | 0.11549 | 0.11549 | 0.0 | 0.93 Other | | 0.01519 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137354 ave 137354 max 137354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137354 Ave neighs/atom = 68.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.775826525935, Press = -0.0116579394349251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8029.2081 -8029.2081 -8116.2101 -8116.2101 336.7064 336.7064 23640.973 23640.973 -2456.6091 -2456.6091 124000 -8031.8128 -8031.8128 -8116.4279 -8116.4279 327.46916 327.46916 23596.81 23596.81 1461.8229 1461.8229 Loop time of 12.5257 on 1 procs for 1000 steps with 2000 atoms Performance: 6.898 ns/day, 3.479 hours/ns, 79.836 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.296 | 12.296 | 12.296 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038545 | 0.038545 | 0.038545 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17502 | 0.17502 | 0.17502 | 0.0 | 1.40 Other | | 0.0157 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 68.5375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.774755366971, Press = 0.033374592913214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8031.8128 -8031.8128 -8116.4279 -8116.4279 327.46916 327.46916 23596.81 23596.81 1461.8229 1461.8229 125000 -8027.3598 -8027.3598 -8113.1283 -8113.1283 331.93281 331.93281 23626.045 23626.045 -1129.7843 -1129.7843 Loop time of 12.6823 on 1 procs for 1000 steps with 2000 atoms Performance: 6.813 ns/day, 3.523 hours/ns, 78.850 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.533 | 12.533 | 12.533 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038396 | 0.038396 | 0.038396 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.095021 | 0.095021 | 0.095021 | 0.0 | 0.75 Other | | 0.01557 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137268 ave 137268 max 137268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137268 Ave neighs/atom = 68.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.751704999705, Press = 0.119931409361659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8027.3598 -8027.3598 -8113.1283 -8113.1283 331.93281 331.93281 23626.045 23626.045 -1129.7843 -1129.7843 126000 -8029.9054 -8029.9054 -8116.5931 -8116.5931 335.49029 335.49029 23604.703 23604.703 746.69375 746.69375 Loop time of 11.9713 on 1 procs for 1000 steps with 2000 atoms Performance: 7.217 ns/day, 3.325 hours/ns, 83.533 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.693 | 11.693 | 11.693 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078102 | 0.078102 | 0.078102 | 0.0 | 0.65 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18407 | 0.18407 | 0.18407 | 0.0 | 1.54 Other | | 0.01559 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137253 ave 137253 max 137253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137253 Ave neighs/atom = 68.6265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.752286270423, Press = -0.132875927701291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8029.9054 -8029.9054 -8116.5931 -8116.5931 335.49029 335.49029 23604.703 23604.703 746.69375 746.69375 127000 -8028.5868 -8028.5868 -8117.7947 -8117.7947 345.24408 345.24408 23623.361 23623.361 -801.6197 -801.6197 Loop time of 11.8603 on 1 procs for 1000 steps with 2000 atoms Performance: 7.285 ns/day, 3.295 hours/ns, 84.315 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.63 | 11.63 | 11.63 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059895 | 0.059895 | 0.059895 | 0.0 | 0.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15478 | 0.15478 | 0.15478 | 0.0 | 1.31 Other | | 0.01548 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137317 ave 137317 max 137317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137317 Ave neighs/atom = 68.6585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782923198311, Press = 0.661356872911455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8028.5868 -8028.5868 -8117.7947 -8117.7947 345.24408 345.24408 23623.361 23623.361 -801.6197 -801.6197 128000 -8030.0757 -8030.0757 -8116.732 -8116.732 335.36913 335.36913 23613.119 23613.119 -80.104245 -80.104245 Loop time of 12.5754 on 1 procs for 1000 steps with 2000 atoms Performance: 6.871 ns/day, 3.493 hours/ns, 79.520 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.385 | 12.385 | 12.385 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040419 | 0.040419 | 0.040419 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13503 | 0.13503 | 0.13503 | 0.0 | 1.07 Other | | 0.01528 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 68.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.78122249269, Press = -0.844375978726282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8030.0757 -8030.0757 -8116.732 -8116.732 335.36913 335.36913 23613.119 23613.119 -80.104245 -80.104245 129000 -8030.0206 -8030.0206 -8115.6855 -8115.6855 331.53182 331.53182 23600.228 23600.228 1053.0125 1053.0125 Loop time of 14.2095 on 1 procs for 1000 steps with 2000 atoms Performance: 6.080 ns/day, 3.947 hours/ns, 70.376 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.951 | 13.951 | 13.951 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040312 | 0.040312 | 0.040312 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17854 | 0.17854 | 0.17854 | 0.0 | 1.26 Other | | 0.03979 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137240 ave 137240 max 137240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137240 Ave neighs/atom = 68.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.777214736324, Press = 0.675529644903906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8030.0206 -8030.0206 -8115.6855 -8115.6855 331.53182 331.53182 23600.228 23600.228 1053.0125 1053.0125 130000 -8030.3816 -8030.3816 -8117.3039 -8117.3039 336.39836 336.39836 23624.752 23624.752 -1209.1918 -1209.1918 Loop time of 12.1094 on 1 procs for 1000 steps with 2000 atoms Performance: 7.135 ns/day, 3.364 hours/ns, 82.581 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.858 | 11.858 | 11.858 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058674 | 0.058674 | 0.058674 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15661 | 0.15661 | 0.15661 | 0.0 | 1.29 Other | | 0.03589 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137320 ave 137320 max 137320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137320 Ave neighs/atom = 68.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.755122136762, Press = -0.264940658267111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8030.3816 -8030.3816 -8117.3039 -8117.3039 336.39836 336.39836 23624.752 23624.752 -1209.1918 -1209.1918 131000 -8027.6344 -8027.6344 -8113.569 -8113.569 332.57577 332.57577 23597.775 23597.775 1406.7645 1406.7645 Loop time of 11.894 on 1 procs for 1000 steps with 2000 atoms Performance: 7.264 ns/day, 3.304 hours/ns, 84.076 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.744 | 11.744 | 11.744 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038966 | 0.038966 | 0.038966 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.095279 | 0.095279 | 0.095279 | 0.0 | 0.80 Other | | 0.01545 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137205 ave 137205 max 137205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137205 Ave neighs/atom = 68.6025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.771303764556, Press = 0.269893903632818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8027.6344 -8027.6344 -8113.569 -8113.569 332.57577 332.57577 23597.775 23597.775 1406.7645 1406.7645 132000 -8026.6301 -8026.6301 -8113.3697 -8113.3697 335.69146 335.69146 23643.314 23643.314 -2805.8007 -2805.8007 Loop time of 13.2087 on 1 procs for 1000 steps with 2000 atoms Performance: 6.541 ns/day, 3.669 hours/ns, 75.708 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.914 | 12.914 | 12.914 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099015 | 0.099015 | 0.099015 | 0.0 | 0.75 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13905 | 0.13905 | 0.13905 | 0.0 | 1.05 Other | | 0.05675 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417 ave 5417 max 5417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137361 ave 137361 max 137361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137361 Ave neighs/atom = 68.6805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.779021931496, Press = -0.174693784116657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8026.6301 -8026.6301 -8113.3697 -8113.3697 335.69146 335.69146 23643.314 23643.314 -2805.8007 -2805.8007 133000 -8029.277 -8029.277 -8117.1217 -8117.1217 339.96816 339.96816 23540.912 23540.912 6564.441 6564.441 Loop time of 12.7187 on 1 procs for 1000 steps with 2000 atoms Performance: 6.793 ns/day, 3.533 hours/ns, 78.624 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.475 | 12.475 | 12.475 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059319 | 0.059319 | 0.059319 | 0.0 | 0.47 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 1.01 Other | | 0.05603 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137250 ave 137250 max 137250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137250 Ave neighs/atom = 68.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.80751862212, Press = 0.11061629146598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8029.277 -8029.277 -8117.1217 -8117.1217 339.96816 339.96816 23540.912 23540.912 6564.441 6564.441 134000 -8028.3838 -8028.3838 -8115.5272 -8115.5272 337.25394 337.25394 23645.034 23645.034 -2865.0088 -2865.0088 Loop time of 10.0839 on 1 procs for 1000 steps with 2000 atoms Performance: 8.568 ns/day, 2.801 hours/ns, 99.168 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9291 | 9.9291 | 9.9291 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040281 | 0.040281 | 0.040281 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.098561 | 0.098561 | 0.098561 | 0.0 | 0.98 Other | | 0.01595 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137439 ave 137439 max 137439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137439 Ave neighs/atom = 68.7195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.811184908192, Press = 0.352857632186591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8028.3838 -8028.3838 -8115.5272 -8115.5272 337.25394 337.25394 23645.034 23645.034 -2865.0088 -2865.0088 135000 -8030.2609 -8030.2609 -8117.3356 -8117.3356 336.98825 336.98825 23596.488 23596.488 1392.2123 1392.2123 Loop time of 14.5795 on 1 procs for 1000 steps with 2000 atoms Performance: 5.926 ns/day, 4.050 hours/ns, 68.589 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.392 | 14.392 | 14.392 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057723 | 0.057723 | 0.057723 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.79 Other | | 0.01499 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137228 ave 137228 max 137228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137228 Ave neighs/atom = 68.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810201662891, Press = -0.190980916514541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8030.2609 -8030.2609 -8117.3356 -8117.3356 336.98825 336.98825 23596.488 23596.488 1392.2123 1392.2123 136000 -8026.9032 -8026.9032 -8114.6536 -8114.6536 339.60304 339.60304 23623.397 23623.397 -891.39135 -891.39135 Loop time of 21.5003 on 1 procs for 1000 steps with 2000 atoms Performance: 4.019 ns/day, 5.972 hours/ns, 46.511 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.176 | 21.176 | 21.176 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076638 | 0.076638 | 0.076638 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1937 | 0.1937 | 0.1937 | 0.0 | 0.90 Other | | 0.05438 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137285 ave 137285 max 137285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137285 Ave neighs/atom = 68.6425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810256067522, Press = 0.440495896016665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8026.9032 -8026.9032 -8114.6536 -8114.6536 339.60304 339.60304 23623.397 23623.397 -891.39135 -891.39135 137000 -8032.1606 -8032.1606 -8116.2026 -8116.2026 325.25132 325.25132 23606.515 23606.515 443.89545 443.89545 Loop time of 21.8289 on 1 procs for 1000 steps with 2000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.811 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.468 | 21.468 | 21.468 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04698 | 0.04698 | 0.04698 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23887 | 0.23887 | 0.23887 | 0.0 | 1.09 Other | | 0.07458 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417 ave 5417 max 5417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137289 ave 137289 max 137289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137289 Ave neighs/atom = 68.6445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812806523615, Press = -0.318568087273875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8032.1606 -8032.1606 -8116.2026 -8116.2026 325.25132 325.25132 23606.515 23606.515 443.89545 443.89545 138000 -8028.2623 -8028.2623 -8114.2113 -8114.2113 332.63165 332.63165 23607.788 23607.788 430.20986 430.20986 Loop time of 22.9792 on 1 procs for 1000 steps with 2000 atoms Performance: 3.760 ns/day, 6.383 hours/ns, 43.518 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.544 | 22.544 | 22.544 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19754 | 0.19754 | 0.19754 | 0.0 | 0.86 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18332 | 0.18332 | 0.18332 | 0.0 | 0.80 Other | | 0.05459 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137258 ave 137258 max 137258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137258 Ave neighs/atom = 68.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803565670047, Press = 0.750042794174615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8028.2623 -8028.2623 -8114.2113 -8114.2113 332.63165 332.63165 23607.788 23607.788 430.20986 430.20986 139000 -8031.5164 -8031.5164 -8116.7611 -8116.7611 329.90558 329.90558 23637.943 23637.943 -2350.6048 -2350.6048 Loop time of 22.4721 on 1 procs for 1000 steps with 2000 atoms Performance: 3.845 ns/day, 6.242 hours/ns, 44.500 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.113 | 22.113 | 22.113 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097449 | 0.097449 | 0.097449 | 0.0 | 0.43 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.24704 | 0.24704 | 0.24704 | 0.0 | 1.10 Other | | 0.01497 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137389 ave 137389 max 137389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137389 Ave neighs/atom = 68.6945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.784722542813, Press = -0.784308263547161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8031.5164 -8031.5164 -8116.7611 -8116.7611 329.90558 329.90558 23637.943 23637.943 -2350.6048 -2350.6048 140000 -8029.9931 -8029.9931 -8115.4052 -8115.4052 330.55348 330.55348 23587.839 23587.839 2151.0064 2151.0064 Loop time of 20.3358 on 1 procs for 1000 steps with 2000 atoms Performance: 4.249 ns/day, 5.649 hours/ns, 49.174 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.992 | 19.992 | 19.992 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056284 | 0.056284 | 0.056284 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27307 | 0.27307 | 0.27307 | 0.0 | 1.34 Other | | 0.01441 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137139 ave 137139 max 137139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137139 Ave neighs/atom = 68.5695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.801229798682, Press = 0.527268688258928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8029.9931 -8029.9931 -8115.4052 -8115.4052 330.55348 330.55348 23587.839 23587.839 2151.0064 2151.0064 141000 -8025.2561 -8025.2561 -8114.3432 -8114.3432 344.7761 344.7761 23630.951 23630.951 -1499.6755 -1499.6755 Loop time of 21.9577 on 1 procs for 1000 steps with 2000 atoms Performance: 3.935 ns/day, 6.099 hours/ns, 45.542 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.645 | 21.645 | 21.645 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056008 | 0.056008 | 0.056008 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24156 | 0.24156 | 0.24156 | 0.0 | 1.10 Other | | 0.01488 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137363 ave 137363 max 137363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137363 Ave neighs/atom = 68.6815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818979006222, Press = 0.0443367181428621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8025.2561 -8025.2561 -8114.3432 -8114.3432 344.7761 344.7761 23630.951 23630.951 -1499.6755 -1499.6755 142000 -8031.22 -8031.22 -8116.4218 -8116.4218 329.73981 329.73981 23589.287 23589.287 1914.3708 1914.3708 Loop time of 21.8991 on 1 procs for 1000 steps with 2000 atoms Performance: 3.945 ns/day, 6.083 hours/ns, 45.664 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.552 | 21.552 | 21.552 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09872 | 0.09872 | 0.09872 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23378 | 0.23378 | 0.23378 | 0.0 | 1.07 Other | | 0.01421 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 68.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838892420646, Press = 0.141783953147551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8031.22 -8031.22 -8116.4218 -8116.4218 329.73981 329.73981 23589.287 23589.287 1914.3708 1914.3708 143000 -8032.0606 -8032.0606 -8118.2141 -8118.2141 333.42287 333.42287 23636.816 23636.816 -2315.8831 -2315.8831 Loop time of 26.1166 on 1 procs for 1000 steps with 2000 atoms Performance: 3.308 ns/day, 7.255 hours/ns, 38.290 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.582 | 25.582 | 25.582 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11704 | 0.11704 | 0.11704 | 0.0 | 0.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.36313 | 0.36313 | 0.36313 | 0.0 | 1.39 Other | | 0.05454 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137387 ave 137387 max 137387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137387 Ave neighs/atom = 68.6935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.846119689128, Press = 0.276853882114554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8032.0606 -8032.0606 -8118.2141 -8118.2141 333.42287 333.42287 23636.816 23636.816 -2315.8831 -2315.8831 144000 -8029.0152 -8029.0152 -8113.6929 -8113.6929 327.71181 327.71181 23584.738 23584.738 2458.3938 2458.3938 Loop time of 25.9662 on 1 procs for 1000 steps with 2000 atoms Performance: 3.327 ns/day, 7.213 hours/ns, 38.512 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.594 | 25.594 | 25.594 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12299 | 0.12299 | 0.12299 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21455 | 0.21455 | 0.21455 | 0.0 | 0.83 Other | | 0.03432 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5398 ave 5398 max 5398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 68.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.825990553229, Press = -0.249910870166679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8029.0152 -8029.0152 -8113.6929 -8113.6929 327.71181 327.71181 23584.738 23584.738 2458.3938 2458.3938 145000 -8033.3042 -8033.3042 -8117.5591 -8117.5591 326.07518 326.07518 23640.027 23640.027 -2578.2769 -2578.2769 Loop time of 26.8846 on 1 procs for 1000 steps with 2000 atoms Performance: 3.214 ns/day, 7.468 hours/ns, 37.196 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.48 | 26.48 | 26.48 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11646 | 0.11646 | 0.11646 | 0.0 | 0.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2534 | 0.2534 | 0.2534 | 0.0 | 0.94 Other | | 0.03449 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137466 ave 137466 max 137466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137466 Ave neighs/atom = 68.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818094014237, Press = 1.18601061701417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8033.3042 -8033.3042 -8117.5591 -8117.5591 326.07518 326.07518 23640.027 23640.027 -2578.2769 -2578.2769 146000 -8029.3196 -8029.3196 -8115.8354 -8115.8354 334.82515 334.82515 23611.288 23611.288 107.874 107.874 Loop time of 25.5574 on 1 procs for 1000 steps with 2000 atoms Performance: 3.381 ns/day, 7.099 hours/ns, 39.128 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.211 | 25.211 | 25.211 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037957 | 0.037957 | 0.037957 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29377 | 0.29377 | 0.29377 | 0.0 | 1.15 Other | | 0.01457 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137127 ave 137127 max 137127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137127 Ave neighs/atom = 68.5635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829814192929, Press = -0.453573859851336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8029.3196 -8029.3196 -8115.8354 -8115.8354 334.82515 334.82515 23611.288 23611.288 107.874 107.874 147000 -8027.6386 -8027.6386 -8116.9807 -8116.9807 345.7632 345.7632 23607.962 23607.962 240.67702 240.67702 Loop time of 25.7706 on 1 procs for 1000 steps with 2000 atoms Performance: 3.353 ns/day, 7.159 hours/ns, 38.804 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.404 | 25.404 | 25.404 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098163 | 0.098163 | 0.098163 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25361 | 0.25361 | 0.25361 | 0.0 | 0.98 Other | | 0.01484 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 68.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840774506825, Press = 0.572109217280738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8027.6386 -8027.6386 -8116.9807 -8116.9807 345.7632 345.7632 23607.962 23607.962 240.67702 240.67702 148000 -8028.9991 -8028.9991 -8115.0411 -8115.0411 332.99123 332.99123 23623.878 23623.878 -1005.7745 -1005.7745 Loop time of 25.2226 on 1 procs for 1000 steps with 2000 atoms Performance: 3.425 ns/day, 7.006 hours/ns, 39.647 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.668 | 24.668 | 24.668 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052911 | 0.052911 | 0.052911 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.44724 | 0.44724 | 0.44724 | 0.0 | 1.77 Other | | 0.05461 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137272 ave 137272 max 137272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137272 Ave neighs/atom = 68.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.865442363095, Press = -0.148086513490976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8028.9991 -8028.9991 -8115.0411 -8115.0411 332.99123 332.99123 23623.878 23623.878 -1005.7745 -1005.7745 149000 -8026.8815 -8026.8815 -8114.8173 -8114.8173 340.3209 340.3209 23592.398 23592.398 1867.866 1867.866 Loop time of 31.1704 on 1 procs for 1000 steps with 2000 atoms Performance: 2.772 ns/day, 8.658 hours/ns, 32.082 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.612 | 30.612 | 30.612 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35101 | 0.35101 | 0.35101 | 0.0 | 1.13 Other | | 0.06042 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137252 ave 137252 max 137252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137252 Ave neighs/atom = 68.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.871968898557, Press = 0.452763959234166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8026.8815 -8026.8815 -8114.8173 -8114.8173 340.3209 340.3209 23592.398 23592.398 1867.866 1867.866 150000 -8029.668 -8029.668 -8115.3225 -8115.3225 331.49192 331.49192 23659.492 23659.492 -4327.5407 -4327.5407 Loop time of 33.0911 on 1 procs for 1000 steps with 2000 atoms Performance: 2.611 ns/day, 9.192 hours/ns, 30.220 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.467 | 32.467 | 32.467 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15638 | 0.15638 | 0.15638 | 0.0 | 0.47 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.38395 | 0.38395 | 0.38395 | 0.0 | 1.16 Other | | 0.08421 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137389 ave 137389 max 137389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137389 Ave neighs/atom = 68.6945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.874108088656, Press = -0.113290264365108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8029.668 -8029.668 -8115.3225 -8115.3225 331.49192 331.49192 23659.492 23659.492 -4327.5407 -4327.5407 151000 -8027.8665 -8027.8665 -8115.1811 -8115.1811 337.91649 337.91649 23555.523 23555.523 5121.6209 5121.6209 Loop time of 34.1406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.531 ns/day, 9.483 hours/ns, 29.291 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.688 | 33.688 | 33.688 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095945 | 0.095945 | 0.095945 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29191 | 0.29191 | 0.29191 | 0.0 | 0.86 Other | | 0.06419 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137179 ave 137179 max 137179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137179 Ave neighs/atom = 68.5895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882934252943, Press = 0.223286015960022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8027.8665 -8027.8665 -8115.1811 -8115.1811 337.91649 337.91649 23555.523 23555.523 5121.6209 5121.6209 152000 -8026.4503 -8026.4503 -8115.0648 -8115.0648 342.94703 342.94703 23634.24 23634.24 -1849.81 -1849.81 Loop time of 32.4914 on 1 procs for 1000 steps with 2000 atoms Performance: 2.659 ns/day, 9.025 hours/ns, 30.777 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.868 | 31.868 | 31.868 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14633 | 0.14633 | 0.14633 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.43299 | 0.43299 | 0.43299 | 0.0 | 1.33 Other | | 0.04452 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137494 ave 137494 max 137494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137494 Ave neighs/atom = 68.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892261152161, Press = 0.370137921679986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8026.4503 -8026.4503 -8115.0648 -8115.0648 342.94703 342.94703 23634.24 23634.24 -1849.81 -1849.81 153000 -8030.7123 -8030.7123 -8116.2482 -8116.2482 331.03264 331.03264 23599.727 23599.727 988.86242 988.86242 Loop time of 33.7024 on 1 procs for 1000 steps with 2000 atoms Performance: 2.564 ns/day, 9.362 hours/ns, 29.671 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.252 | 33.252 | 33.252 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16779 | 0.16779 | 0.16779 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23747 | 0.23747 | 0.23747 | 0.0 | 0.70 Other | | 0.04472 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 68.6155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.913727165578, Press = 0.0117088093171611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8030.7123 -8030.7123 -8116.2482 -8116.2482 331.03264 331.03264 23599.727 23599.727 988.86242 988.86242 154000 -8026.4578 -8026.4578 -8113.3798 -8113.3798 336.39713 336.39713 23627.9 23627.9 -1295.8095 -1295.8095 Loop time of 33.019 on 1 procs for 1000 steps with 2000 atoms Performance: 2.617 ns/day, 9.172 hours/ns, 30.286 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.215 | 32.215 | 32.215 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.45 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.59978 | 0.59978 | 0.59978 | 0.0 | 1.82 Other | | 0.05515 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137369 ave 137369 max 137369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137369 Ave neighs/atom = 68.6845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929009545805, Press = 0.493395176184798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8026.4578 -8026.4578 -8113.3798 -8113.3798 336.39713 336.39713 23627.9 23627.9 -1295.8095 -1295.8095 155000 -8031.0694 -8031.0694 -8116.8272 -8116.8272 331.89156 331.89156 23605.273 23605.273 542.60286 542.60286 Loop time of 31.8267 on 1 procs for 1000 steps with 2000 atoms Performance: 2.715 ns/day, 8.841 hours/ns, 31.420 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.361 | 31.361 | 31.361 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21745 | 0.21745 | 0.21745 | 0.0 | 0.68 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.23403 | 0.23403 | 0.23403 | 0.0 | 0.74 Other | | 0.01447 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137219 ave 137219 max 137219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137219 Ave neighs/atom = 68.6095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.935279556877, Press = -0.339022464988039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8031.0694 -8031.0694 -8116.8272 -8116.8272 331.89156 331.89156 23605.273 23605.273 542.60286 542.60286 156000 -8026.9911 -8026.9911 -8113.7808 -8113.7808 335.88518 335.88518 23607.53 23607.53 583.46158 583.46158 Loop time of 31.6393 on 1 procs for 1000 steps with 2000 atoms Performance: 2.731 ns/day, 8.789 hours/ns, 31.606 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.161 | 31.161 | 31.161 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14665 | 0.14665 | 0.14665 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25661 | 0.25661 | 0.25661 | 0.0 | 0.81 Other | | 0.07469 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137286 ave 137286 max 137286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137286 Ave neighs/atom = 68.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.938928175965, Press = 1.07783943683468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8026.9911 -8026.9911 -8113.7808 -8113.7808 335.88518 335.88518 23607.53 23607.53 583.46158 583.46158 157000 -8028.1412 -8028.1412 -8114.3411 -8114.3411 333.60243 333.60243 23627.87 23627.87 -1250.7449 -1250.7449 Loop time of 30.9788 on 1 procs for 1000 steps with 2000 atoms Performance: 2.789 ns/day, 8.605 hours/ns, 32.280 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.505 | 30.505 | 30.505 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13614 | 0.13614 | 0.13614 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2935 | 0.2935 | 0.2935 | 0.0 | 0.95 Other | | 0.04444 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137364 ave 137364 max 137364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137364 Ave neighs/atom = 68.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.940862953614, Press = -0.24714781466817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8028.1412 -8028.1412 -8114.3411 -8114.3411 333.60243 333.60243 23627.87 23627.87 -1250.7449 -1250.7449 158000 -8029.7742 -8029.7742 -8115.6242 -8115.6242 332.24843 332.24843 23599.355 23599.355 1102.971 1102.971 Loop time of 29.7678 on 1 procs for 1000 steps with 2000 atoms Performance: 2.902 ns/day, 8.269 hours/ns, 33.593 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.432 | 29.432 | 29.432 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19446 | 0.19446 | 0.19446 | 0.0 | 0.65 Other | | 0.03468 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 68.6155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.963890369825, Press = 0.413751940901835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8029.7742 -8029.7742 -8115.6242 -8115.6242 332.24843 332.24843 23599.355 23599.355 1102.971 1102.971 159000 -8025.718 -8025.718 -8113.0459 -8113.0459 337.96804 337.96804 23626.124 23626.124 -1090.0981 -1090.0981 Loop time of 30.879 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.577 hours/ns, 32.384 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.413 | 30.413 | 30.413 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17689 | 0.17689 | 0.17689 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27412 | 0.27412 | 0.27412 | 0.0 | 0.89 Other | | 0.01465 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137321 ave 137321 max 137321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137321 Ave neighs/atom = 68.6605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 23612.8699942171 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0