# 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 ${latticeconst_converted} lattice bcc 2.8660072311759 Lattice spacing in x,y,z = 2.86601 2.86601 2.86601 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6601 28.6601 28.6601) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000287056 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style hybrid/overlay eam/alloy eam/fs pair_coeff * * eam/alloy ./SM_699257350704_000-files/b'FeCrW_d.eam.alloy' Cr pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23541.3760861316 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23541.3760861316/(1*1*${_u_distance}) variable V0_metal equal 23541.3760861316/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23541.3760861316*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23541.3760861316 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_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 9.04644 on 1 procs for 1000 steps with 2000 atoms Performance: 9.551 ns/day, 2.513 hours/ns, 110.541 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.898 | 8.898 | 8.898 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052472 | 0.052472 | 0.052472 | 0.0 | 0.58 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.083286 | 0.083286 | 0.083286 | 0.0 | 0.92 Other | | 0.01266 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8030.2922 -8030.2922 -8117.8395 -8117.8395 338.81696 338.81696 23647.304 23647.304 -3529.1022 -3529.1022 2000 -8027.1946 -8027.1946 -8118.8771 -8118.8771 354.82075 354.82075 23584.238 23584.238 2682.2641 2682.2641 Loop time of 9.38523 on 1 procs for 1000 steps with 2000 atoms Performance: 9.206 ns/day, 2.607 hours/ns, 106.550 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2548 | 9.2548 | 9.2548 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032375 | 0.032375 | 0.032375 | 0.0 | 0.34 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.084887 | 0.084887 | 0.084887 | 0.0 | 0.90 Other | | 0.0131 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137213 ave 137213 max 137213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137213 Ave neighs/atom = 68.6065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8027.1946 -8027.1946 -8118.8771 -8118.8771 354.82075 354.82075 23584.238 23584.238 2682.2641 2682.2641 3000 -8032.1481 -8032.1481 -8111.0776 -8111.0776 305.46536 305.46536 23661.417 23661.417 -4913.9403 -4913.9403 Loop time of 9.52383 on 1 procs for 1000 steps with 2000 atoms Performance: 9.072 ns/day, 2.646 hours/ns, 105.000 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3751 | 9.3751 | 9.3751 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032381 | 0.032381 | 0.032381 | 0.0 | 0.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.10375 | 0.10375 | 0.10375 | 0.0 | 1.09 Other | | 0.01256 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 68.6155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8032.1481 -8032.1481 -8111.0776 -8111.0776 305.46536 305.46536 23661.417 23661.417 -4913.9403 -4913.9403 4000 -8027.208 -8027.208 -8115.3532 -8115.3532 341.13106 341.13106 23573.979 23573.979 3433.1795 3433.1795 Loop time of 9.59988 on 1 procs for 1000 steps with 2000 atoms Performance: 9.000 ns/day, 2.667 hours/ns, 104.168 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4705 | 9.4705 | 9.4705 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032456 | 0.032456 | 0.032456 | 0.0 | 0.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.084254 | 0.084254 | 0.084254 | 0.0 | 0.88 Other | | 0.0126 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137405 ave 137405 max 137405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137405 Ave neighs/atom = 68.7025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8027.208 -8027.208 -8115.3532 -8115.3532 341.13106 341.13106 23573.979 23573.979 3433.1795 3433.1795 5000 -8031.5722 -8031.5722 -8115.1407 -8115.1407 323.41865 323.41865 23613.777 23613.777 -175.47069 -175.47069 Loop time of 9.69204 on 1 procs for 1000 steps with 2000 atoms Performance: 8.915 ns/day, 2.692 hours/ns, 103.177 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5416 | 9.5416 | 9.5416 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052377 | 0.052377 | 0.052377 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084941 | 0.084941 | 0.084941 | 0.0 | 0.88 Other | | 0.01306 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137610 ave 137610 max 137610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137610 Ave neighs/atom = 68.805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 323.033986454519, Press = 814.90405795765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8031.5722 -8031.5722 -8115.1407 -8115.1407 323.41865 323.41865 23613.777 23613.777 -175.47069 -175.47069 6000 -8029.5122 -8029.5122 -8117.7911 -8117.7911 341.64844 341.64844 23612.969 23612.969 21.925983 21.925983 Loop time of 9.39803 on 1 procs for 1000 steps with 2000 atoms Performance: 9.193 ns/day, 2.611 hours/ns, 106.405 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2465 | 9.2465 | 9.2465 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032244 | 0.032244 | 0.032244 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10683 | 0.10683 | 0.10683 | 0.0 | 1.14 Other | | 0.01244 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137394 ave 137394 max 137394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137394 Ave neighs/atom = 68.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.557736792239, Press = 25.2943688141974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8029.5122 -8029.5122 -8117.7911 -8117.7911 341.64844 341.64844 23612.969 23612.969 21.925983 21.925983 7000 -8030.2009 -8030.2009 -8123.9461 -8123.9461 362.80345 362.80345 23596.755 23596.755 1413.0733 1413.0733 Loop time of 9.18607 on 1 procs for 1000 steps with 2000 atoms Performance: 9.406 ns/day, 2.552 hours/ns, 108.861 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.034 | 9.034 | 9.034 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052169 | 0.052169 | 0.052169 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087301 | 0.087301 | 0.087301 | 0.0 | 0.95 Other | | 0.0126 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137197 ave 137197 max 137197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137197 Ave neighs/atom = 68.5985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.046908459453, Press = 23.6636226433298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8030.2009 -8030.2009 -8123.9461 -8123.9461 362.80345 362.80345 23596.755 23596.755 1413.0733 1413.0733 8000 -8030.8779 -8030.8779 -8118.1781 -8118.1781 337.86101 337.86101 23676.542 23676.542 -6062.2934 -6062.2934 Loop time of 10.7471 on 1 procs for 1000 steps with 2000 atoms Performance: 8.039 ns/day, 2.985 hours/ns, 93.048 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032776 | 0.032776 | 0.032776 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12791 | 0.12791 | 0.12791 | 0.0 | 1.19 Other | | 0.01262 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137098 ave 137098 max 137098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137098 Ave neighs/atom = 68.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.491297097972, Press = 13.0986259512264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8030.8779 -8030.8779 -8118.1781 -8118.1781 337.86101 337.86101 23676.542 23676.542 -6062.2934 -6062.2934 9000 -8028.7135 -8028.7135 -8113.8945 -8113.8945 329.65903 329.65903 23567.007 23567.007 4017.2961 4017.2961 Loop time of 9.41121 on 1 procs for 1000 steps with 2000 atoms Performance: 9.181 ns/day, 2.614 hours/ns, 106.256 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2787 | 9.2787 | 9.2787 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032157 | 0.032157 | 0.032157 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087715 | 0.087715 | 0.087715 | 0.0 | 0.93 Other | | 0.0126 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137041 ave 137041 max 137041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137041 Ave neighs/atom = 68.5205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.695949539147, Press = 0.0446398822190387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8028.7135 -8028.7135 -8113.8945 -8113.8945 329.65903 329.65903 23567.007 23567.007 4017.2961 4017.2961 10000 -8034.2389 -8034.2389 -8115.3536 -8115.3536 313.92212 313.92212 23635.956 23635.956 -2493.2839 -2493.2839 Loop time of 9.66865 on 1 procs for 1000 steps with 2000 atoms Performance: 8.936 ns/day, 2.686 hours/ns, 103.427 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4964 | 9.4964 | 9.4964 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032318 | 0.032318 | 0.032318 | 0.0 | 0.33 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.12717 | 0.12717 | 0.12717 | 0.0 | 1.32 Other | | 0.01266 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137478 ave 137478 max 137478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137478 Ave neighs/atom = 68.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.879577775423, Press = 12.9104657017882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8034.2389 -8034.2389 -8115.3536 -8115.3536 313.92212 313.92212 23635.956 23635.956 -2493.2839 -2493.2839 11000 -8028.93 -8028.93 -8119.4149 -8119.4149 350.18578 350.18578 23597.146 23597.146 1590.4815 1590.4815 Loop time of 8.74133 on 1 procs for 1000 steps with 2000 atoms Performance: 9.884 ns/day, 2.428 hours/ns, 114.399 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6097 | 8.6097 | 8.6097 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032077 | 0.032077 | 0.032077 | 0.0 | 0.37 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.086964 | 0.086964 | 0.086964 | 0.0 | 0.99 Other | | 0.01253 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137256 ave 137256 max 137256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137256 Ave neighs/atom = 68.628 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.608320610884, Press = 2.23233727862009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8028.93 -8028.93 -8119.4149 -8119.4149 350.18578 350.18578 23597.146 23597.146 1590.4815 1590.4815 12000 -8032.7277 -8032.7277 -8116.7114 -8116.7114 325.0258 325.0258 23626.792 23626.792 -1413.6448 -1413.6448 Loop time of 9.1026 on 1 procs for 1000 steps with 2000 atoms Performance: 9.492 ns/day, 2.528 hours/ns, 109.859 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9706 | 8.9706 | 8.9706 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03238 | 0.03238 | 0.03238 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08707 | 0.08707 | 0.08707 | 0.0 | 0.96 Other | | 0.0125 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137200 ave 137200 max 137200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137200 Ave neighs/atom = 68.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.634388184191, Press = 9.81389984563957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8032.7277 -8032.7277 -8116.7114 -8116.7114 325.0258 325.0258 23626.792 23626.792 -1413.6448 -1413.6448 13000 -8029.321 -8029.321 -8115.6286 -8115.6286 334.0196 334.0196 23598.279 23598.279 1262.189 1262.189 Loop time of 9.66782 on 1 procs for 1000 steps with 2000 atoms Performance: 8.937 ns/day, 2.686 hours/ns, 103.436 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5345 | 9.5345 | 9.5345 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032306 | 0.032306 | 0.032306 | 0.0 | 0.33 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.088242 | 0.088242 | 0.088242 | 0.0 | 0.91 Other | | 0.0127 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137260 ave 137260 max 137260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137260 Ave neighs/atom = 68.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.665214714075, Press = 1.26286769440841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8029.321 -8029.321 -8115.6286 -8115.6286 334.0196 334.0196 23598.279 23598.279 1262.189 1262.189 14000 -8031.5688 -8031.5688 -8114.4233 -8114.4233 320.65518 320.65518 23631.091 23631.091 -1630.5207 -1630.5207 Loop time of 9.10087 on 1 procs for 1000 steps with 2000 atoms Performance: 9.494 ns/day, 2.528 hours/ns, 109.880 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9654 | 8.9654 | 8.9654 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032277 | 0.032277 | 0.032277 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087882 | 0.087882 | 0.087882 | 0.0 | 0.97 Other | | 0.0153 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137347 ave 137347 max 137347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137347 Ave neighs/atom = 68.6735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.933655109039, Press = 12.8586202812094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8031.5688 -8031.5688 -8114.4233 -8114.4233 320.65518 320.65518 23631.091 23631.091 -1630.5207 -1630.5207 15000 -8030.6048 -8030.6048 -8115.3376 -8115.3376 327.92467 327.92467 23608.512 23608.512 371.87067 371.87067 Loop time of 9.0195 on 1 procs for 1000 steps with 2000 atoms Performance: 9.579 ns/day, 2.505 hours/ns, 110.871 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8435 | 8.8435 | 8.8435 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056097 | 0.056097 | 0.056097 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10729 | 0.10729 | 0.10729 | 0.0 | 1.19 Other | | 0.01256 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137337 ave 137337 max 137337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137337 Ave neighs/atom = 68.6685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.97069473226, Press = -4.82849644959807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8030.6048 -8030.6048 -8115.3376 -8115.3376 327.92467 327.92467 23608.512 23608.512 371.87067 371.87067 16000 -8029.9061 -8029.9061 -8114.5269 -8114.5269 327.49123 327.49123 23607.865 23607.865 352.01274 352.01274 Loop time of 8.96856 on 1 procs for 1000 steps with 2000 atoms Performance: 9.634 ns/day, 2.491 hours/ns, 111.501 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8361 | 8.8361 | 8.8361 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032347 | 0.032347 | 0.032347 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.087515 | 0.087515 | 0.087515 | 0.0 | 0.98 Other | | 0.01254 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137277 ave 137277 max 137277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137277 Ave neighs/atom = 68.6385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.01745140839, Press = 9.61194079437876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8029.9061 -8029.9061 -8114.5269 -8114.5269 327.49123 327.49123 23607.865 23607.865 352.01274 352.01274 17000 -8028.8354 -8028.8354 -8117.1202 -8117.1202 341.67116 341.67116 23628.157 23628.157 -1214.539 -1214.539 Loop time of 9.14672 on 1 procs for 1000 steps with 2000 atoms Performance: 9.446 ns/day, 2.541 hours/ns, 109.329 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9942 | 8.9942 | 8.9942 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03216 | 0.03216 | 0.03216 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10755 | 0.10755 | 0.10755 | 0.0 | 1.18 Other | | 0.01278 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137372 ave 137372 max 137372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137372 Ave neighs/atom = 68.686 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.868563179657, Press = 1.51516453200055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8028.8354 -8028.8354 -8117.1202 -8117.1202 341.67116 341.67116 23628.157 23628.157 -1214.539 -1214.539 18000 -8032.5512 -8032.5512 -8121.5443 -8121.5443 344.41244 344.41244 23598.654 23598.654 1174.054 1174.054 Loop time of 9.64151 on 1 procs for 1000 steps with 2000 atoms Performance: 8.961 ns/day, 2.678 hours/ns, 103.718 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5086 | 9.5086 | 9.5086 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032547 | 0.032547 | 0.032547 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087528 | 0.087528 | 0.087528 | 0.0 | 0.91 Other | | 0.01278 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137186 ave 137186 max 137186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137186 Ave neighs/atom = 68.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.848930303377, Press = 3.49292055161153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8032.5512 -8032.5512 -8121.5443 -8121.5443 344.41244 344.41244 23598.654 23598.654 1174.054 1174.054 19000 -8029.2622 -8029.2622 -8113.8415 -8113.8415 327.33068 327.33068 23630.142 23630.142 -1654.0019 -1654.0019 Loop time of 9.11239 on 1 procs for 1000 steps with 2000 atoms Performance: 9.482 ns/day, 2.531 hours/ns, 109.741 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9794 | 8.9794 | 8.9794 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03264 | 0.03264 | 0.03264 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.087608 | 0.087608 | 0.087608 | 0.0 | 0.96 Other | | 0.01269 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137125 ave 137125 max 137125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137125 Ave neighs/atom = 68.5625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.72224908598, Press = 4.36376481133734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8029.2622 -8029.2622 -8113.8415 -8113.8415 327.33068 327.33068 23630.142 23630.142 -1654.0019 -1654.0019 20000 -8031.28 -8031.28 -8118.4512 -8118.4512 337.3615 337.3615 23597.882 23597.882 1196.3121 1196.3121 Loop time of 8.75516 on 1 procs for 1000 steps with 2000 atoms Performance: 9.868 ns/day, 2.432 hours/ns, 114.218 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6196 | 8.6196 | 8.6196 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032466 | 0.032466 | 0.032466 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090188 | 0.090188 | 0.090188 | 0.0 | 1.03 Other | | 0.01287 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137298 ave 137298 max 137298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137298 Ave neighs/atom = 68.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.774597288842, Press = 1.41218871998319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8031.28 -8031.28 -8118.4512 -8118.4512 337.3615 337.3615 23597.882 23597.882 1196.3121 1196.3121 21000 -8028.1915 -8028.1915 -8113.4611 -8113.4611 330.00225 330.00225 23634.281 23634.281 -2022.576 -2022.576 Loop time of 8.98358 on 1 procs for 1000 steps with 2000 atoms Performance: 9.618 ns/day, 2.495 hours/ns, 111.314 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8197 | 8.8197 | 8.8197 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032676 | 0.032676 | 0.032676 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088497 | 0.088497 | 0.088497 | 0.0 | 0.99 Other | | 0.04265 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137224 ave 137224 max 137224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137224 Ave neighs/atom = 68.612 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.662877590713, Press = 5.14964365565508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8028.1915 -8028.1915 -8113.4611 -8113.4611 330.00225 330.00225 23634.281 23634.281 -2022.576 -2022.576 22000 -8030.6253 -8030.6253 -8120.429 -8120.429 347.5495 347.5495 23571.494 23571.494 3853.1417 3853.1417 Loop time of 8.86517 on 1 procs for 1000 steps with 2000 atoms Performance: 9.746 ns/day, 2.463 hours/ns, 112.801 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7329 | 8.7329 | 8.7329 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03214 | 0.03214 | 0.03214 | 0.0 | 0.36 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.087481 | 0.087481 | 0.087481 | 0.0 | 0.99 Other | | 0.0126 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137405 ave 137405 max 137405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137405 Ave neighs/atom = 68.7025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.830149337587, Press = -3.0513505983394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8030.6253 -8030.6253 -8120.429 -8120.429 347.5495 347.5495 23571.494 23571.494 3853.1417 3853.1417 23000 -8026.4514 -8026.4514 -8114.2458 -8114.2458 339.7736 339.7736 23629.675 23629.675 -1441.2556 -1441.2556 Loop time of 8.66036 on 1 procs for 1000 steps with 2000 atoms Performance: 9.976 ns/day, 2.406 hours/ns, 115.469 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5272 | 8.5272 | 8.5272 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032507 | 0.032507 | 0.032507 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088032 | 0.088032 | 0.088032 | 0.0 | 1.02 Other | | 0.01262 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137367 ave 137367 max 137367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137367 Ave neighs/atom = 68.6835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.050010782224, Press = 7.05589162654041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8026.4514 -8026.4514 -8114.2458 -8114.2458 339.7736 339.7736 23629.675 23629.675 -1441.2556 -1441.2556 24000 -8028.1822 -8028.1822 -8110.4524 -8110.4524 318.39433 318.39433 23604.67 23604.67 711.66386 711.66386 Loop time of 9.71329 on 1 procs for 1000 steps with 2000 atoms Performance: 8.895 ns/day, 2.698 hours/ns, 102.952 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5379 | 9.5379 | 9.5379 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033698 | 0.033698 | 0.033698 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10857 | 0.10857 | 0.10857 | 0.0 | 1.12 Other | | 0.03304 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137355 ave 137355 max 137355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137355 Ave neighs/atom = 68.6775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.033834468669, Press = 0.237637761794114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8028.1822 -8028.1822 -8110.4524 -8110.4524 318.39433 318.39433 23604.67 23604.67 711.66386 711.66386 25000 -8028.0417 -8028.0417 -8116.3445 -8116.3445 341.74075 341.74075 23616.812 23616.812 -284.64245 -284.64245 Loop time of 10.8072 on 1 procs for 1000 steps with 2000 atoms Performance: 7.995 ns/day, 3.002 hours/ns, 92.531 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.644 | 10.644 | 10.644 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052374 | 0.052374 | 0.052374 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.0982 | 0.0982 | 0.0982 | 0.0 | 0.91 Other | | 0.01278 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137373 ave 137373 max 137373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137373 Ave neighs/atom = 68.6865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.989883700646, Press = 3.95718892790616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8028.0417 -8028.0417 -8116.3445 -8116.3445 341.74075 341.74075 23616.812 23616.812 -284.64245 -284.64245 26000 -8032.0426 -8032.0426 -8116.3063 -8116.3063 326.10901 326.10901 23602.821 23602.821 682.55684 682.55684 Loop time of 9.66203 on 1 procs for 1000 steps with 2000 atoms Performance: 8.942 ns/day, 2.684 hours/ns, 103.498 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4892 | 9.4892 | 9.4892 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032503 | 0.032503 | 0.032503 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12777 | 0.12777 | 0.12777 | 0.0 | 1.32 Other | | 0.01257 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137330 ave 137330 max 137330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137330 Ave neighs/atom = 68.665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.880177903163, Press = 0.384660374586516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8032.0426 -8032.0426 -8116.3063 -8116.3063 326.10901 326.10901 23602.821 23602.821 682.55684 682.55684 27000 -8029.7614 -8029.7614 -8115.8905 -8115.8905 333.32855 333.32855 23619.226 23619.226 -877.16846 -877.16846 Loop time of 9.01502 on 1 procs for 1000 steps with 2000 atoms Performance: 9.584 ns/day, 2.504 hours/ns, 110.926 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.883 | 8.883 | 8.883 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032136 | 0.032136 | 0.032136 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.08736 | 0.08736 | 0.08736 | 0.0 | 0.97 Other | | 0.01251 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137296 ave 137296 max 137296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137296 Ave neighs/atom = 68.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.884192328297, Press = 5.07830242603261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8029.7614 -8029.7614 -8115.8905 -8115.8905 333.32855 333.32855 23619.226 23619.226 -877.16846 -877.16846 28000 -8027.8501 -8027.8501 -8118.7393 -8118.7393 351.75088 351.75088 23618.093 23618.093 -267.14202 -267.14202 Loop time of 9.32371 on 1 procs for 1000 steps with 2000 atoms Performance: 9.267 ns/day, 2.590 hours/ns, 107.253 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.19 | 9.19 | 9.19 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032521 | 0.032521 | 0.032521 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088559 | 0.088559 | 0.088559 | 0.0 | 0.95 Other | | 0.01264 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137399 ave 137399 max 137399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137399 Ave neighs/atom = 68.6995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.928878398141, Press = -2.28838278444988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8027.8501 -8027.8501 -8118.7393 -8118.7393 351.75088 351.75088 23618.093 23618.093 -267.14202 -267.14202 29000 -8029.9015 -8029.9015 -8117.2859 -8117.2859 338.18664 338.18664 23598.078 23598.078 1415.2083 1415.2083 Loop time of 9.12548 on 1 procs for 1000 steps with 2000 atoms Performance: 9.468 ns/day, 2.535 hours/ns, 109.583 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9917 | 8.9917 | 8.9917 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032774 | 0.032774 | 0.032774 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087858 | 0.087858 | 0.087858 | 0.0 | 0.96 Other | | 0.01313 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137177 ave 137177 max 137177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137177 Ave neighs/atom = 68.5885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.008707084971, Press = 4.38588344414274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8029.9015 -8029.9015 -8117.2859 -8117.2859 338.18664 338.18664 23598.078 23598.078 1415.2083 1415.2083 30000 -8023.9751 -8023.9751 -8115.0419 -8115.0419 352.43797 352.43797 23636.922 23636.922 -1965.3754 -1965.3754 Loop time of 9.56677 on 1 procs for 1000 steps with 2000 atoms Performance: 9.031 ns/day, 2.657 hours/ns, 104.529 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4315 | 9.4315 | 9.4315 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033281 | 0.033281 | 0.033281 | 0.0 | 0.35 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.088805 | 0.088805 | 0.088805 | 0.0 | 0.93 Other | | 0.01317 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137260 ave 137260 max 137260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137260 Ave neighs/atom = 68.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.106318834172, Press = 0.387823094141411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8023.9751 -8023.9751 -8115.0419 -8115.0419 352.43797 352.43797 23636.922 23636.922 -1965.3754 -1965.3754 31000 -8031.5289 -8031.5289 -8117.3541 -8117.3541 332.15271 332.15271 23585.064 23585.064 2354.3396 2354.3396 Loop time of 9.47041 on 1 procs for 1000 steps with 2000 atoms Performance: 9.123 ns/day, 2.631 hours/ns, 105.592 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3144 | 9.3144 | 9.3144 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052639 | 0.052639 | 0.052639 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090677 | 0.090677 | 0.090677 | 0.0 | 0.96 Other | | 0.01269 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137293 ave 137293 max 137293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137293 Ave neighs/atom = 68.6465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.240704138835, Press = 1.44086894759249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8031.5289 -8031.5289 -8117.3541 -8117.3541 332.15271 332.15271 23585.064 23585.064 2354.3396 2354.3396 32000 -8029.3817 -8029.3817 -8114.1445 -8114.1445 328.0407 328.0407 23664.178 23664.178 -4673.1527 -4673.1527 Loop time of 9.93326 on 1 procs for 1000 steps with 2000 atoms Performance: 8.698 ns/day, 2.759 hours/ns, 100.672 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7612 | 9.7612 | 9.7612 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05232 | 0.05232 | 0.05232 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.10711 | 0.10711 | 0.10711 | 0.0 | 1.08 Other | | 0.01261 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137429 ave 137429 max 137429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137429 Ave neighs/atom = 68.7145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.300294673502, Press = 3.39414362384027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8029.3817 -8029.3817 -8114.1445 -8114.1445 328.0407 328.0407 23664.178 23664.178 -4673.1527 -4673.1527 33000 -8029.2124 -8029.2124 -8114.1351 -8114.1351 328.65958 328.65958 23583.495 23583.495 2610.8268 2610.8268 Loop time of 10.0225 on 1 procs for 1000 steps with 2000 atoms Performance: 8.621 ns/day, 2.784 hours/ns, 99.776 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8667 | 9.8667 | 9.8667 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032496 | 0.032496 | 0.032496 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1105 | 0.1105 | 0.1105 | 0.0 | 1.10 Other | | 0.01268 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137190 ave 137190 max 137190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137190 Ave neighs/atom = 68.595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.216642712559, Press = -1.12920298380096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8029.2124 -8029.2124 -8114.1351 -8114.1351 328.65958 328.65958 23583.495 23583.495 2610.8268 2610.8268 34000 -8029.3465 -8029.3465 -8118.0901 -8118.0901 343.44688 343.44688 23621.468 23621.468 -601.43505 -601.43505 Loop time of 10.0594 on 1 procs for 1000 steps with 2000 atoms Performance: 8.589 ns/day, 2.794 hours/ns, 99.409 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9254 | 9.9254 | 9.9254 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032388 | 0.032388 | 0.032388 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088767 | 0.088767 | 0.088767 | 0.0 | 0.88 Other | | 0.01282 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137462 ave 137462 max 137462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137462 Ave neighs/atom = 68.731 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.255684340712, Press = 3.73705698300276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8029.3465 -8029.3465 -8118.0901 -8118.0901 343.44688 343.44688 23621.468 23621.468 -601.43505 -601.43505 35000 -8027.0082 -8027.0082 -8114.3129 -8114.3129 337.8782 337.8782 23606.592 23606.592 475.24628 475.24628 Loop time of 9.22943 on 1 procs for 1000 steps with 2000 atoms Performance: 9.361 ns/day, 2.564 hours/ns, 108.349 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0965 | 9.0965 | 9.0965 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031948 | 0.031948 | 0.031948 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088161 | 0.088161 | 0.088161 | 0.0 | 0.96 Other | | 0.01279 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137181 ave 137181 max 137181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137181 Ave neighs/atom = 68.5905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.310787483497, Press = -0.306443092750794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8027.0082 -8027.0082 -8114.3129 -8114.3129 337.8782 337.8782 23606.592 23606.592 475.24628 475.24628 36000 -8031.3456 -8031.3456 -8116.3838 -8116.3838 329.10639 329.10639 23618.56 23618.56 -619.61143 -619.61143 Loop time of 9.44325 on 1 procs for 1000 steps with 2000 atoms Performance: 9.149 ns/day, 2.623 hours/ns, 105.896 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3096 | 9.3096 | 9.3096 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033016 | 0.033016 | 0.033016 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.08795 | 0.08795 | 0.08795 | 0.0 | 0.93 Other | | 0.01265 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137369 ave 137369 max 137369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137369 Ave neighs/atom = 68.6845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.412217576132, Press = 3.92676123736423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8031.3456 -8031.3456 -8116.3838 -8116.3838 329.10639 329.10639 23618.56 23618.56 -619.61143 -619.61143 37000 -8028.3164 -8028.3164 -8113.0905 -8113.0905 328.08462 328.08462 23614.684 23614.684 1.2797844 1.2797844 Loop time of 9.1375 on 1 procs for 1000 steps with 2000 atoms Performance: 9.456 ns/day, 2.538 hours/ns, 109.439 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9658 | 8.9658 | 8.9658 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032397 | 0.032397 | 0.032397 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12664 | 0.12664 | 0.12664 | 0.0 | 1.39 Other | | 0.01262 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137226 ave 137226 max 137226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137226 Ave neighs/atom = 68.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.351350825005, Press = -0.721101331879049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8028.3164 -8028.3164 -8113.0905 -8113.0905 328.08462 328.08462 23614.684 23614.684 1.2797844 1.2797844 38000 -8031.2966 -8031.2966 -8116.7043 -8116.7043 330.53672 330.53672 23606.595 23606.595 554.0827 554.0827 Loop time of 8.69872 on 1 procs for 1000 steps with 2000 atoms Performance: 9.932 ns/day, 2.416 hours/ns, 114.959 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5658 | 8.5658 | 8.5658 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032525 | 0.032525 | 0.032525 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087738 | 0.087738 | 0.087738 | 0.0 | 1.01 Other | | 0.01257 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137329 ave 137329 max 137329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137329 Ave neighs/atom = 68.6645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.319163829914, Press = 3.2881515552307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8031.2966 -8031.2966 -8116.7043 -8116.7043 330.53672 330.53672 23606.595 23606.595 554.0827 554.0827 39000 -8029.4624 -8029.4624 -8112.5548 -8112.5548 321.57614 321.57614 23626.085 23626.085 -1180.3749 -1180.3749 Loop time of 9.0439 on 1 procs for 1000 steps with 2000 atoms Performance: 9.553 ns/day, 2.512 hours/ns, 110.572 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9094 | 8.9094 | 8.9094 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032196 | 0.032196 | 0.032196 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.089665 | 0.089665 | 0.089665 | 0.0 | 0.99 Other | | 0.01257 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137364 ave 137364 max 137364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137364 Ave neighs/atom = 68.682 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.316086819874, Press = -0.211047443947669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8029.4624 -8029.4624 -8112.5548 -8112.5548 321.57614 321.57614 23626.085 23626.085 -1180.3749 -1180.3749 40000 -8031.8802 -8031.8802 -8116.3777 -8116.3777 327.01378 327.01378 23581.424 23581.424 2664.0347 2664.0347 Loop time of 9.50229 on 1 procs for 1000 steps with 2000 atoms Performance: 9.093 ns/day, 2.640 hours/ns, 105.238 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3265 | 9.3265 | 9.3265 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033314 | 0.033314 | 0.033314 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10802 | 0.10802 | 0.10802 | 0.0 | 1.14 Other | | 0.03441 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137341 ave 137341 max 137341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137341 Ave neighs/atom = 68.6705 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.349068505278, Press = 3.36721744151717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8031.8802 -8031.8802 -8116.3777 -8116.3777 327.01378 327.01378 23581.424 23581.424 2664.0347 2664.0347 41000 -8031.205 -8031.205 -8116.8836 -8116.8836 331.58508 331.58508 23659.998 23659.998 -4221.8942 -4221.8942 Loop time of 9.03807 on 1 procs for 1000 steps with 2000 atoms Performance: 9.560 ns/day, 2.511 hours/ns, 110.643 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9046 | 8.9046 | 8.9046 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032477 | 0.032477 | 0.032477 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088325 | 0.088325 | 0.088325 | 0.0 | 0.98 Other | | 0.01266 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137384 ave 137384 max 137384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137384 Ave neighs/atom = 68.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.37777245571, Press = 0.461629191200692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8031.205 -8031.205 -8116.8836 -8116.8836 331.58508 331.58508 23659.998 23659.998 -4221.8942 -4221.8942 42000 -8032.0792 -8032.0792 -8118.0082 -8118.0082 332.55417 332.55417 23581.291 23581.291 2703.6266 2703.6266 Loop time of 8.68741 on 1 procs for 1000 steps with 2000 atoms Performance: 9.945 ns/day, 2.413 hours/ns, 115.109 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5344 | 8.5344 | 8.5344 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052598 | 0.052598 | 0.052598 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087518 | 0.087518 | 0.087518 | 0.0 | 1.01 Other | | 0.01286 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137140 ave 137140 max 137140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137140 Ave neighs/atom = 68.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.377956762104, Press = 1.11779874433847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8032.0792 -8032.0792 -8118.0082 -8118.0082 332.55417 332.55417 23581.291 23581.291 2703.6266 2703.6266 43000 -8024.7007 -8024.7007 -8115.0909 -8115.0909 349.81937 349.81937 23623.157 23623.157 -654.66477 -654.66477 Loop time of 8.62418 on 1 procs for 1000 steps with 2000 atoms Performance: 10.018 ns/day, 2.396 hours/ns, 115.953 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4923 | 8.4923 | 8.4923 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03224 | 0.03224 | 0.03224 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.086779 | 0.086779 | 0.086779 | 0.0 | 1.01 Other | | 0.01288 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137353 ave 137353 max 137353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137353 Ave neighs/atom = 68.6765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.464096801197, Press = 1.96157725277941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8024.7007 -8024.7007 -8115.0909 -8115.0909 349.81937 349.81937 23623.157 23623.157 -654.66477 -654.66477 44000 -8029.7754 -8029.7754 -8116.374 -8116.374 335.1455 335.1455 23606.84 23606.84 357.92338 357.92338 Loop time of 8.56866 on 1 procs for 1000 steps with 2000 atoms Performance: 10.083 ns/day, 2.380 hours/ns, 116.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4351 | 8.4351 | 8.4351 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033559 | 0.033559 | 0.033559 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087257 | 0.087257 | 0.087257 | 0.0 | 1.02 Other | | 0.01275 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137233 ave 137233 max 137233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137233 Ave neighs/atom = 68.6165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.512057634791, Press = 0.156998551064487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8029.7754 -8029.7754 -8116.374 -8116.374 335.1455 335.1455 23606.84 23606.84 357.92338 357.92338 45000 -8027.2991 -8027.2991 -8116.3503 -8116.3503 344.63721 344.63721 23614.842 23614.842 -192.18706 -192.18706 Loop time of 8.59498 on 1 procs for 1000 steps with 2000 atoms Performance: 10.052 ns/day, 2.387 hours/ns, 116.347 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4627 | 8.4627 | 8.4627 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032161 | 0.032161 | 0.032161 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087411 | 0.087411 | 0.087411 | 0.0 | 1.02 Other | | 0.0127 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137337 ave 137337 max 137337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137337 Ave neighs/atom = 68.6685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.605738911633, Press = 3.18119808080836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8027.2991 -8027.2991 -8116.3503 -8116.3503 344.63721 344.63721 23614.842 23614.842 -192.18706 -192.18706 46000 -8026.7359 -8026.7359 -8109.8221 -8109.8221 321.55193 321.55193 23630.711 23630.711 -1421.554 -1421.554 Loop time of 8.63124 on 1 procs for 1000 steps with 2000 atoms Performance: 10.010 ns/day, 2.398 hours/ns, 115.858 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4981 | 8.4981 | 8.4981 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032617 | 0.032617 | 0.032617 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.087653 | 0.087653 | 0.087653 | 0.0 | 1.02 Other | | 0.01284 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137306 ave 137306 max 137306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137306 Ave neighs/atom = 68.653 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.629226297468, Press = -1.79339903409054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8026.7359 -8026.7359 -8109.8221 -8109.8221 321.55193 321.55193 23630.711 23630.711 -1421.554 -1421.554 47000 -8027.8671 -8027.8671 -8114.6561 -8114.6561 335.88237 335.88237 23588.036 23588.036 2425.462 2425.462 Loop time of 8.45038 on 1 procs for 1000 steps with 2000 atoms Performance: 10.224 ns/day, 2.347 hours/ns, 118.338 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3197 | 8.3197 | 8.3197 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031819 | 0.031819 | 0.031819 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086255 | 0.086255 | 0.086255 | 0.0 | 1.02 Other | | 0.01259 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137411 ave 137411 max 137411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137411 Ave neighs/atom = 68.7055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.658141311363, Press = 3.86674765487389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8027.8671 -8027.8671 -8114.6561 -8114.6561 335.88237 335.88237 23588.036 23588.036 2425.462 2425.462 48000 -8027.978 -8027.978 -8114.9923 -8114.9923 336.75418 336.75418 23628.873 23628.873 -1282.8906 -1282.8906 Loop time of 8.58292 on 1 procs for 1000 steps with 2000 atoms Performance: 10.066 ns/day, 2.384 hours/ns, 116.510 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4506 | 8.4506 | 8.4506 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032358 | 0.032358 | 0.032358 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087238 | 0.087238 | 0.087238 | 0.0 | 1.02 Other | | 0.0127 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137367 ave 137367 max 137367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137367 Ave neighs/atom = 68.6835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.630357156801, Press = 0.450948150171983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8027.978 -8027.978 -8114.9923 -8114.9923 336.75418 336.75418 23628.873 23628.873 -1282.8906 -1282.8906 49000 -8028.9551 -8028.9551 -8114.3682 -8114.3682 330.55761 330.55761 23606.334 23606.334 626.73292 626.73292 Loop time of 8.42228 on 1 procs for 1000 steps with 2000 atoms Performance: 10.259 ns/day, 2.340 hours/ns, 118.733 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2915 | 8.2915 | 8.2915 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031789 | 0.031789 | 0.031789 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.086386 | 0.086386 | 0.086386 | 0.0 | 1.03 Other | | 0.01256 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137217 ave 137217 max 137217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137217 Ave neighs/atom = 68.6085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.600800812845, Press = 1.63335441092327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8028.9551 -8028.9551 -8114.3682 -8114.3682 330.55761 330.55761 23606.334 23606.334 626.73292 626.73292 50000 -8027.7309 -8027.7309 -8114.9054 -8114.9054 337.37443 337.37443 23620.839 23620.839 -615.15812 -615.15812 Loop time of 8.60441 on 1 procs for 1000 steps with 2000 atoms Performance: 10.041 ns/day, 2.390 hours/ns, 116.220 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4726 | 8.4726 | 8.4726 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032086 | 0.032086 | 0.032086 | 0.0 | 0.37 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.086923 | 0.086923 | 0.086923 | 0.0 | 1.01 Other | | 0.01279 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137301 ave 137301 max 137301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137301 Ave neighs/atom = 68.6505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.577897458214, Press = 0.973257684197535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8027.7309 -8027.7309 -8114.9054 -8114.9054 337.37443 337.37443 23620.839 23620.839 -615.15812 -615.15812 51000 -8030.2484 -8030.2484 -8115.7801 -8115.7801 331.01631 331.01631 23604.896 23604.896 646.64565 646.64565 Loop time of 8.55463 on 1 procs for 1000 steps with 2000 atoms Performance: 10.100 ns/day, 2.376 hours/ns, 116.896 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4231 | 8.4231 | 8.4231 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032041 | 0.032041 | 0.032041 | 0.0 | 0.37 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.086856 | 0.086856 | 0.086856 | 0.0 | 1.02 Other | | 0.01262 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137236 ave 137236 max 137236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137236 Ave neighs/atom = 68.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.5811555283, Press = 1.37327762039626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8030.2484 -8030.2484 -8115.7801 -8115.7801 331.01631 331.01631 23604.896 23604.896 646.64565 646.64565 52000 -8027.361 -8027.361 -8115.575 -8115.575 341.39749 341.39749 23619.273 23619.273 -470.00333 -470.00333 Loop time of 8.59247 on 1 procs for 1000 steps with 2000 atoms Performance: 10.055 ns/day, 2.387 hours/ns, 116.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4601 | 8.4601 | 8.4601 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032558 | 0.032558 | 0.032558 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087057 | 0.087057 | 0.087057 | 0.0 | 1.01 Other | | 0.01269 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137315 ave 137315 max 137315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137315 Ave neighs/atom = 68.6575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.586682292166, Press = 1.12725199965486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8027.361 -8027.361 -8115.575 -8115.575 341.39749 341.39749 23619.273 23619.273 -470.00333 -470.00333 53000 -8033.636 -8033.636 -8119.3563 -8119.3563 331.74619 331.74619 23611.332 23611.332 -133.49817 -133.49817 Loop time of 8.60398 on 1 procs for 1000 steps with 2000 atoms Performance: 10.042 ns/day, 2.390 hours/ns, 116.225 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4708 | 8.4708 | 8.4708 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032432 | 0.032432 | 0.032432 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087882 | 0.087882 | 0.087882 | 0.0 | 1.02 Other | | 0.01283 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137336 ave 137336 max 137336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137336 Ave neighs/atom = 68.668 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.54629184346, Press = 0.662112637837117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8033.636 -8033.636 -8119.3563 -8119.3563 331.74619 331.74619 23611.332 23611.332 -133.49817 -133.49817 54000 -8030.492 -8030.492 -8115.7178 -8115.7178 329.83267 329.83267 23597.809 23597.809 1323.0129 1323.0129 Loop time of 8.58202 on 1 procs for 1000 steps with 2000 atoms Performance: 10.068 ns/day, 2.384 hours/ns, 116.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4494 | 8.4494 | 8.4494 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03216 | 0.03216 | 0.03216 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087786 | 0.087786 | 0.087786 | 0.0 | 1.02 Other | | 0.01262 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137281 ave 137281 max 137281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137281 Ave neighs/atom = 68.6405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.531229100528, Press = 2.02160024365429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8030.492 -8030.492 -8115.7178 -8115.7178 329.83267 329.83267 23597.809 23597.809 1323.0129 1323.0129 55000 -8028.0026 -8028.0026 -8113.6368 -8113.6368 331.41307 331.41307 23646.098 23646.098 -2949.2288 -2949.2288 Loop time of 8.61903 on 1 procs for 1000 steps with 2000 atoms Performance: 10.024 ns/day, 2.394 hours/ns, 116.022 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4865 | 8.4865 | 8.4865 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032201 | 0.032201 | 0.032201 | 0.0 | 0.37 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.087603 | 0.087603 | 0.087603 | 0.0 | 1.02 Other | | 0.01272 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 68.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.536273557224, Press = -0.350009500624804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8028.0026 -8028.0026 -8113.6368 -8113.6368 331.41307 331.41307 23646.098 23646.098 -2949.2288 -2949.2288 56000 -8031.8594 -8031.8594 -8116.6139 -8116.6139 328.00865 328.00865 23574.766 23574.766 3428.9227 3428.9227 Loop time of 8.55267 on 1 procs for 1000 steps with 2000 atoms Performance: 10.102 ns/day, 2.376 hours/ns, 116.923 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4212 | 8.4212 | 8.4212 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03199 | 0.03199 | 0.03199 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086833 | 0.086833 | 0.086833 | 0.0 | 1.02 Other | | 0.01263 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137264 ave 137264 max 137264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137264 Ave neighs/atom = 68.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.602422705758, Press = 2.0145649982424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8031.8594 -8031.8594 -8116.6139 -8116.6139 328.00865 328.00865 23574.766 23574.766 3428.9227 3428.9227 57000 -8029.4758 -8029.4758 -8113.6381 -8113.6381 325.71692 325.71692 23634.229 23634.229 -1911.2437 -1911.2437 Loop time of 8.62504 on 1 procs for 1000 steps with 2000 atoms Performance: 10.017 ns/day, 2.396 hours/ns, 115.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4926 | 8.4926 | 8.4926 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032366 | 0.032366 | 0.032366 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087411 | 0.087411 | 0.087411 | 0.0 | 1.01 Other | | 0.01265 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 68.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.604642763805, Press = 0.625564959617271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8029.4758 -8029.4758 -8113.6381 -8113.6381 325.71692 325.71692 23634.229 23634.229 -1911.2437 -1911.2437 58000 -8029.3618 -8029.3618 -8114.6623 -8114.6623 330.12183 330.12183 23604.075 23604.075 863.0581 863.0581 Loop time of 8.56739 on 1 procs for 1000 steps with 2000 atoms Performance: 10.085 ns/day, 2.380 hours/ns, 116.722 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4332 | 8.4332 | 8.4332 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032244 | 0.032244 | 0.032244 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089295 | 0.089295 | 0.089295 | 0.0 | 1.04 Other | | 0.01261 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137207 ave 137207 max 137207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137207 Ave neighs/atom = 68.6035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.553735486316, Press = 1.09909787945133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8029.3618 -8029.3618 -8114.6623 -8114.6623 330.12183 330.12183 23604.075 23604.075 863.0581 863.0581 59000 -8032.1444 -8032.1444 -8116.8074 -8116.8074 327.65458 327.65458 23619.405 23619.405 -691.43828 -691.43828 Loop time of 8.62528 on 1 procs for 1000 steps with 2000 atoms Performance: 10.017 ns/day, 2.396 hours/ns, 115.938 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4925 | 8.4925 | 8.4925 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032623 | 0.032623 | 0.032623 | 0.0 | 0.38 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.087503 | 0.087503 | 0.087503 | 0.0 | 1.01 Other | | 0.01266 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137311 ave 137311 max 137311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137311 Ave neighs/atom = 68.6555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.537103057389, Press = 0.53776342304802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8032.1444 -8032.1444 -8116.8074 -8116.8074 327.65458 327.65458 23619.405 23619.405 -691.43828 -691.43828 60000 -8028.4035 -8028.4035 -8117.2797 -8117.2797 343.96022 343.96022 23602.075 23602.075 1050.1692 1050.1692 Loop time of 8.65238 on 1 procs for 1000 steps with 2000 atoms Performance: 9.986 ns/day, 2.403 hours/ns, 115.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5195 | 8.5195 | 8.5195 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032387 | 0.032387 | 0.032387 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.087656 | 0.087656 | 0.087656 | 0.0 | 1.01 Other | | 0.0128 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137187 ave 137187 max 137187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137187 Ave neighs/atom = 68.5935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.532407251029, Press = 1.22727318174191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8028.4035 -8028.4035 -8117.2797 -8117.2797 343.96022 343.96022 23602.075 23602.075 1050.1692 1050.1692 61000 -8025.0721 -8025.0721 -8113.2975 -8113.2975 341.44133 341.44133 23635.618 23635.618 -2012.424 -2012.424 Loop time of 8.58904 on 1 procs for 1000 steps with 2000 atoms Performance: 10.059 ns/day, 2.386 hours/ns, 116.427 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4572 | 8.4572 | 8.4572 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032099 | 0.032099 | 0.032099 | 0.0 | 0.37 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.087107 | 0.087107 | 0.087107 | 0.0 | 1.01 Other | | 0.0126 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137264 ave 137264 max 137264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137264 Ave neighs/atom = 68.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.558462003222, Press = 0.263783749791638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8025.0721 -8025.0721 -8113.2975 -8113.2975 341.44133 341.44133 23635.618 23635.618 -2012.424 -2012.424 62000 -8031.155 -8031.155 -8116.7503 -8116.7503 331.26263 331.26263 23582.987 23582.987 2599.2627 2599.2627 Loop time of 8.63412 on 1 procs for 1000 steps with 2000 atoms Performance: 10.007 ns/day, 2.398 hours/ns, 115.820 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5023 | 8.5023 | 8.5023 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032228 | 0.032228 | 0.032228 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086983 | 0.086983 | 0.086983 | 0.0 | 1.01 Other | | 0.01259 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137277 ave 137277 max 137277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137277 Ave neighs/atom = 68.6385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.610867121726, Press = 1.11272942122152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8031.155 -8031.155 -8116.7503 -8116.7503 331.26263 331.26263 23582.987 23582.987 2599.2627 2599.2627 63000 -8026.5717 -8026.5717 -8115.3165 -8115.3165 343.45141 343.45141 23646.366 23646.366 -3014.2848 -3014.2848 Loop time of 8.73422 on 1 procs for 1000 steps with 2000 atoms Performance: 9.892 ns/day, 2.426 hours/ns, 114.492 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6014 | 8.6014 | 8.6014 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032022 | 0.032022 | 0.032022 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088023 | 0.088023 | 0.088023 | 0.0 | 1.01 Other | | 0.01273 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137348 ave 137348 max 137348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137348 Ave neighs/atom = 68.674 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.652729469251, Press = 0.852706452912392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8026.5717 -8026.5717 -8115.3165 -8115.3165 343.45141 343.45141 23646.366 23646.366 -3014.2848 -3014.2848 64000 -8029.6258 -8029.6258 -8114.8297 -8114.8297 329.74769 329.74769 23584.56 23584.56 2625.6492 2625.6492 Loop time of 8.55396 on 1 procs for 1000 steps with 2000 atoms Performance: 10.101 ns/day, 2.376 hours/ns, 116.905 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4226 | 8.4226 | 8.4226 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032062 | 0.032062 | 0.032062 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086776 | 0.086776 | 0.086776 | 0.0 | 1.01 Other | | 0.01247 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137165 ave 137165 max 137165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137165 Ave neighs/atom = 68.5825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.656336588609, Press = 0.189799973406575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8029.6258 -8029.6258 -8114.8297 -8114.8297 329.74769 329.74769 23584.56 23584.56 2625.6492 2625.6492 65000 -8032.5958 -8032.5958 -8115.7194 -8115.7194 321.69701 321.69701 23636.225 23636.225 -2391.899 -2391.899 Loop time of 8.60124 on 1 procs for 1000 steps with 2000 atoms Performance: 10.045 ns/day, 2.389 hours/ns, 116.262 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4685 | 8.4685 | 8.4685 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032339 | 0.032339 | 0.032339 | 0.0 | 0.38 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.08762 | 0.08762 | 0.08762 | 0.0 | 1.02 Other | | 0.01275 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 68.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.647200899992, Press = 1.96035863956784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8032.5958 -8032.5958 -8115.7194 -8115.7194 321.69701 321.69701 23636.225 23636.225 -2391.899 -2391.899 66000 -8027.8909 -8027.8909 -8116.7162 -8116.7162 343.76321 343.76321 23599.986 23599.986 1220.4141 1220.4141 Loop time of 8.58815 on 1 procs for 1000 steps with 2000 atoms Performance: 10.060 ns/day, 2.386 hours/ns, 116.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4558 | 8.4558 | 8.4558 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032309 | 0.032309 | 0.032309 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087244 | 0.087244 | 0.087244 | 0.0 | 1.02 Other | | 0.01273 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137207 ave 137207 max 137207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137207 Ave neighs/atom = 68.6035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.613805363995, Press = -1.77035214177903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8027.8909 -8027.8909 -8116.7162 -8116.7162 343.76321 343.76321 23599.986 23599.986 1220.4141 1220.4141 67000 -8028.3922 -8028.3922 -8115.8795 -8115.8795 338.58473 338.58473 23607.668 23607.668 564.17739 564.17739 Loop time of 8.60332 on 1 procs for 1000 steps with 2000 atoms Performance: 10.043 ns/day, 2.390 hours/ns, 116.234 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4708 | 8.4708 | 8.4708 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032384 | 0.032384 | 0.032384 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.087472 | 0.087472 | 0.087472 | 0.0 | 1.02 Other | | 0.01259 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137329 ave 137329 max 137329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137329 Ave neighs/atom = 68.6645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.595340233028, Press = 2.08186178017131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8028.3922 -8028.3922 -8115.8795 -8115.8795 338.58473 338.58473 23607.668 23607.668 564.17739 564.17739 68000 -8030.1647 -8030.1647 -8116.0493 -8116.0493 332.38227 332.38227 23626.241 23626.241 -1206.3201 -1206.3201 Loop time of 8.71427 on 1 procs for 1000 steps with 2000 atoms Performance: 9.915 ns/day, 2.421 hours/ns, 114.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5808 | 8.5808 | 8.5808 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032768 | 0.032768 | 0.032768 | 0.0 | 0.38 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.087722 | 0.087722 | 0.087722 | 0.0 | 1.01 Other | | 0.01293 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137306 ave 137306 max 137306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137306 Ave neighs/atom = 68.653 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.645880324908, Press = 0.117623345842398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8030.1647 -8030.1647 -8116.0493 -8116.0493 332.38227 332.38227 23626.241 23626.241 -1206.3201 -1206.3201 69000 -8023.9503 -8023.9503 -8112.5966 -8112.5966 343.07054 343.07054 23595.156 23595.156 1881.9588 1881.9588 Loop time of 8.58494 on 1 procs for 1000 steps with 2000 atoms Performance: 10.064 ns/day, 2.385 hours/ns, 116.483 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4521 | 8.4521 | 8.4521 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03224 | 0.03224 | 0.03224 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08774 | 0.08774 | 0.08774 | 0.0 | 1.02 Other | | 0.01282 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 68.603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.687097165127, Press = 1.41750089014636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8023.9503 -8023.9503 -8112.5966 -8112.5966 343.07054 343.07054 23595.156 23595.156 1881.9588 1881.9588 70000 -8029.6772 -8029.6772 -8115.6307 -8115.6307 332.64888 332.64888 23648.077 23648.077 -3276.1102 -3276.1102 Loop time of 8.50256 on 1 procs for 1000 steps with 2000 atoms Performance: 10.162 ns/day, 2.362 hours/ns, 117.612 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3708 | 8.3708 | 8.3708 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032194 | 0.032194 | 0.032194 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086828 | 0.086828 | 0.086828 | 0.0 | 1.02 Other | | 0.01273 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137382 ave 137382 max 137382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137382 Ave neighs/atom = 68.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.715836967048, Press = 0.225520006501488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8029.6772 -8029.6772 -8115.6307 -8115.6307 332.64888 332.64888 23648.077 23648.077 -3276.1102 -3276.1102 71000 -8030.8059 -8030.8059 -8115.9847 -8115.9847 329.65105 329.65105 23544.541 23544.541 6262.0427 6262.0427 Loop time of 8.51615 on 1 procs for 1000 steps with 2000 atoms Performance: 10.145 ns/day, 2.366 hours/ns, 117.424 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3849 | 8.3849 | 8.3849 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031939 | 0.031939 | 0.031939 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.086706 | 0.086706 | 0.086706 | 0.0 | 1.02 Other | | 0.01263 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137130 ave 137130 max 137130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137130 Ave neighs/atom = 68.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.719446558165, Press = 1.09159662459977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8030.8059 -8030.8059 -8115.9847 -8115.9847 329.65105 329.65105 23544.541 23544.541 6262.0427 6262.0427 72000 -8028.012 -8028.012 -8114.4707 -8114.4707 334.60417 334.60417 23646.794 23646.794 -2988.3021 -2988.3021 Loop time of 8.58028 on 1 procs for 1000 steps with 2000 atoms Performance: 10.070 ns/day, 2.383 hours/ns, 116.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4482 | 8.4482 | 8.4482 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032257 | 0.032257 | 0.032257 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08718 | 0.08718 | 0.08718 | 0.0 | 1.02 Other | | 0.0126 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137461 ave 137461 max 137461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137461 Ave neighs/atom = 68.7305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.676817975338, Press = 1.13560858780058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8028.012 -8028.012 -8114.4707 -8114.4707 334.60417 334.60417 23646.794 23646.794 -2988.3021 -2988.3021 73000 -8032.5093 -8032.5093 -8119.4269 -8119.4269 336.38002 336.38002 23596.476 23596.476 1475.4516 1475.4516 Loop time of 8.57266 on 1 procs for 1000 steps with 2000 atoms Performance: 10.079 ns/day, 2.381 hours/ns, 116.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4391 | 8.4391 | 8.4391 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032312 | 0.032312 | 0.032312 | 0.0 | 0.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.088411 | 0.088411 | 0.088411 | 0.0 | 1.03 Other | | 0.01275 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137194 ave 137194 max 137194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137194 Ave neighs/atom = 68.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.663499721575, Press = 0.589211476464619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8032.5093 -8032.5093 -8119.4269 -8119.4269 336.38002 336.38002 23596.476 23596.476 1475.4516 1475.4516 74000 -8028.7605 -8028.7605 -8114.552 -8114.552 332.02223 332.02223 23615.343 23615.343 -159.53854 -159.53854 Loop time of 8.57092 on 1 procs for 1000 steps with 2000 atoms Performance: 10.081 ns/day, 2.381 hours/ns, 116.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4383 | 8.4383 | 8.4383 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032238 | 0.032238 | 0.032238 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087731 | 0.087731 | 0.087731 | 0.0 | 1.02 Other | | 0.01257 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 68.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.704843214817, Press = 1.19341445976626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8028.7605 -8028.7605 -8114.552 -8114.552 332.02223 332.02223 23615.343 23615.343 -159.53854 -159.53854 75000 -8027.5234 -8027.5234 -8114.3243 -8114.3243 335.92873 335.92873 23617.335 23617.335 -404.09013 -404.09013 Loop time of 8.64337 on 1 procs for 1000 steps with 2000 atoms Performance: 9.996 ns/day, 2.401 hours/ns, 115.696 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5105 | 8.5105 | 8.5105 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032444 | 0.032444 | 0.032444 | 0.0 | 0.38 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.087546 | 0.087546 | 0.087546 | 0.0 | 1.01 Other | | 0.01287 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137328 ave 137328 max 137328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137328 Ave neighs/atom = 68.664 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.72820786968, Press = 0.263704386803997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8027.5234 -8027.5234 -8114.3243 -8114.3243 335.92873 335.92873 23617.335 23617.335 -404.09013 -404.09013 76000 -8031.1506 -8031.1506 -8115.697 -8115.697 327.20328 327.20328 23590.655 23590.655 1942.2915 1942.2915 Loop time of 8.48193 on 1 procs for 1000 steps with 2000 atoms Performance: 10.186 ns/day, 2.356 hours/ns, 117.898 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3508 | 8.3508 | 8.3508 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032025 | 0.032025 | 0.032025 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086547 | 0.086547 | 0.086547 | 0.0 | 1.02 Other | | 0.01257 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137333 ave 137333 max 137333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137333 Ave neighs/atom = 68.6665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.775254054259, Press = 1.85038571091961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8031.1506 -8031.1506 -8115.697 -8115.697 327.20328 327.20328 23590.655 23590.655 1942.2915 1942.2915 77000 -8029.4746 -8029.4746 -8115.5839 -8115.5839 333.25183 333.25183 23645.663 23645.663 -2931.8643 -2931.8643 Loop time of 8.5497 on 1 procs for 1000 steps with 2000 atoms Performance: 10.106 ns/day, 2.375 hours/ns, 116.963 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.418 | 8.418 | 8.418 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031976 | 0.031976 | 0.031976 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086902 | 0.086902 | 0.086902 | 0.0 | 1.02 Other | | 0.01275 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137384 ave 137384 max 137384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137384 Ave neighs/atom = 68.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.780317645093, Press = -0.0302313595608949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8029.4746 -8029.4746 -8115.5839 -8115.5839 333.25183 333.25183 23645.663 23645.663 -2931.8643 -2931.8643 78000 -8029.2371 -8029.2371 -8116.2856 -8116.2856 336.88644 336.88644 23581.624 23581.624 2817.0214 2817.0214 Loop time of 8.6022 on 1 procs for 1000 steps with 2000 atoms Performance: 10.044 ns/day, 2.390 hours/ns, 116.249 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4692 | 8.4692 | 8.4692 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03223 | 0.03223 | 0.03223 | 0.0 | 0.37 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.087862 | 0.087862 | 0.087862 | 0.0 | 1.02 Other | | 0.01286 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137190 ave 137190 max 137190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137190 Ave neighs/atom = 68.595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.739569270327, Press = 1.06816318049703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8029.2371 -8029.2371 -8116.2856 -8116.2856 336.88644 336.88644 23581.624 23581.624 2817.0214 2817.0214 79000 -8032.7564 -8032.7564 -8116.6557 -8116.6557 324.69892 324.69892 23638.553 23638.553 -2424.2709 -2424.2709 Loop time of 8.52955 on 1 procs for 1000 steps with 2000 atoms Performance: 10.129 ns/day, 2.369 hours/ns, 117.239 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3986 | 8.3986 | 8.3986 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031877 | 0.031877 | 0.031877 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086458 | 0.086458 | 0.086458 | 0.0 | 1.01 Other | | 0.01263 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137340 ave 137340 max 137340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137340 Ave neighs/atom = 68.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.724719828176, Press = 0.792314207399518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8032.7564 -8032.7564 -8116.6557 -8116.6557 324.69892 324.69892 23638.553 23638.553 -2424.2709 -2424.2709 80000 -8029.0163 -8029.0163 -8113.4114 -8113.4114 326.61763 326.61763 23601.728 23601.728 990.68486 990.68486 Loop time of 8.64636 on 1 procs for 1000 steps with 2000 atoms Performance: 9.993 ns/day, 2.402 hours/ns, 115.656 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5136 | 8.5136 | 8.5136 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032048 | 0.032048 | 0.032048 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.088059 | 0.088059 | 0.088059 | 0.0 | 1.02 Other | | 0.01258 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137136 ave 137136 max 137136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137136 Ave neighs/atom = 68.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.696991320846, Press = 0.597215386393886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8029.0163 -8029.0163 -8113.4114 -8113.4114 326.61763 326.61763 23601.728 23601.728 990.68486 990.68486 81000 -8031.167 -8031.167 -8117.9256 -8117.9256 335.76443 335.76443 23617.267 23617.267 -466.94785 -466.94785 Loop time of 8.70688 on 1 procs for 1000 steps with 2000 atoms Performance: 9.923 ns/day, 2.419 hours/ns, 114.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5743 | 8.5743 | 8.5743 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032632 | 0.032632 | 0.032632 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087148 | 0.087148 | 0.087148 | 0.0 | 1.00 Other | | 0.01274 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137344 ave 137344 max 137344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137344 Ave neighs/atom = 68.672 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.709160660631, Press = 0.79981010632906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8031.167 -8031.167 -8117.9256 -8117.9256 335.76443 335.76443 23617.267 23617.267 -466.94785 -466.94785 82000 -8029.8525 -8029.8525 -8114.26 -8114.26 326.66573 326.66573 23612.458 23612.458 -136.91114 -136.91114 Loop time of 8.68224 on 1 procs for 1000 steps with 2000 atoms Performance: 9.951 ns/day, 2.412 hours/ns, 115.178 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5485 | 8.5485 | 8.5485 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032917 | 0.032917 | 0.032917 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087796 | 0.087796 | 0.087796 | 0.0 | 1.01 Other | | 0.013 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137209 ave 137209 max 137209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137209 Ave neighs/atom = 68.6045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.669713188977, Press = 0.412212892786631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8029.8525 -8029.8525 -8114.26 -8114.26 326.66573 326.66573 23612.458 23612.458 -136.91114 -136.91114 83000 -8029.8223 -8029.8223 -8112.7289 -8112.7289 320.8572 320.8572 23603.834 23603.834 853.54208 853.54208 Loop time of 8.57783 on 1 procs for 1000 steps with 2000 atoms Performance: 10.072 ns/day, 2.383 hours/ns, 116.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4446 | 8.4446 | 8.4446 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032777 | 0.032777 | 0.032777 | 0.0 | 0.38 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.087687 | 0.087687 | 0.087687 | 0.0 | 1.02 Other | | 0.01271 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 68.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.679648610757, Press = 1.0186698672903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8029.8223 -8029.8223 -8112.7289 -8112.7289 320.8572 320.8572 23603.834 23603.834 853.54208 853.54208 84000 -8026.8724 -8026.8724 -8113.4764 -8113.4764 335.16641 335.16641 23639.091 23639.091 -2363.1632 -2363.1632 Loop time of 8.59468 on 1 procs for 1000 steps with 2000 atoms Performance: 10.053 ns/day, 2.387 hours/ns, 116.351 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4623 | 8.4623 | 8.4623 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032252 | 0.032252 | 0.032252 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087428 | 0.087428 | 0.087428 | 0.0 | 1.02 Other | | 0.0127 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137417 ave 137417 max 137417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137417 Ave neighs/atom = 68.7085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.693364929295, Press = 0.0323553204015465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8026.8724 -8026.8724 -8113.4764 -8113.4764 335.16641 335.16641 23639.091 23639.091 -2363.1632 -2363.1632 85000 -8029.5835 -8029.5835 -8116.0896 -8116.0896 334.78767 334.78767 23576.712 23576.712 3320.6131 3320.6131 Loop time of 8.4913 on 1 procs for 1000 steps with 2000 atoms Performance: 10.175 ns/day, 2.359 hours/ns, 117.768 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3603 | 8.3603 | 8.3603 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032012 | 0.032012 | 0.032012 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086274 | 0.086274 | 0.086274 | 0.0 | 1.02 Other | | 0.01269 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137226 ave 137226 max 137226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137226 Ave neighs/atom = 68.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.722124429695, Press = 1.08033050889515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8029.5835 -8029.5835 -8116.0896 -8116.0896 334.78767 334.78767 23576.712 23576.712 3320.6131 3320.6131 86000 -8025.3119 -8025.3119 -8111.9897 -8111.9897 335.45209 335.45209 23652.247 23652.247 -3407.9934 -3407.9934 Loop time of 8.31577 on 1 procs for 1000 steps with 2000 atoms Performance: 10.390 ns/day, 2.310 hours/ns, 120.253 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1877 | 8.1877 | 8.1877 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031245 | 0.031245 | 0.031245 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.084558 | 0.084558 | 0.084558 | 0.0 | 1.02 Other | | 0.01228 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137373 ave 137373 max 137373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137373 Ave neighs/atom = 68.6865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.743210310984, Press = 0.598061162416389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8025.3119 -8025.3119 -8111.9897 -8111.9897 335.45209 335.45209 23652.247 23652.247 -3407.9934 -3407.9934 87000 -8030.957 -8030.957 -8115.0201 -8115.0201 325.3331 325.3331 23591.457 23591.457 1818.3592 1818.3592 Loop time of 8.28153 on 1 procs for 1000 steps with 2000 atoms Performance: 10.433 ns/day, 2.300 hours/ns, 120.751 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.153 | 8.153 | 8.153 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031302 | 0.031302 | 0.031302 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084836 | 0.084836 | 0.084836 | 0.0 | 1.02 Other | | 0.01238 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137218 ave 137218 max 137218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137218 Ave neighs/atom = 68.609 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.757202572568, Press = 0.425825263806772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8030.957 -8030.957 -8115.0201 -8115.0201 325.3331 325.3331 23591.457 23591.457 1818.3592 1818.3592 88000 -8029.0143 -8029.0143 -8115.6261 -8115.6261 335.19679 335.19679 23621.113 23621.113 -748.07545 -748.07545 Loop time of 8.22736 on 1 procs for 1000 steps with 2000 atoms Performance: 10.502 ns/day, 2.285 hours/ns, 121.546 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0993 | 8.0993 | 8.0993 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031073 | 0.031073 | 0.031073 | 0.0 | 0.38 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.084655 | 0.084655 | 0.084655 | 0.0 | 1.03 Other | | 0.01231 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137412 ave 137412 max 137412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137412 Ave neighs/atom = 68.706 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.741491106584, Press = 0.851419567863282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8029.0143 -8029.0143 -8115.6261 -8115.6261 335.19679 335.19679 23621.113 23621.113 -748.07545 -748.07545 89000 -8027.0194 -8027.0194 -8115.116 -8115.116 340.94296 340.94296 23614.221 23614.221 10.946499 10.946499 Loop time of 8.20507 on 1 procs for 1000 steps with 2000 atoms Performance: 10.530 ns/day, 2.279 hours/ns, 121.876 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0773 | 8.0773 | 8.0773 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031197 | 0.031197 | 0.031197 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084266 | 0.084266 | 0.084266 | 0.0 | 1.03 Other | | 0.01225 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137249 ave 137249 max 137249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137249 Ave neighs/atom = 68.6245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.720758396166, Press = 0.292829115627574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8027.0194 -8027.0194 -8115.116 -8115.116 340.94296 340.94296 23614.221 23614.221 10.946499 10.946499 90000 -8030.3529 -8030.3529 -8116.1504 -8116.1504 332.04514 332.04514 23607.076 23607.076 603.78007 603.78007 Loop time of 8.24066 on 1 procs for 1000 steps with 2000 atoms Performance: 10.485 ns/day, 2.289 hours/ns, 121.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1126 | 8.1126 | 8.1126 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030941 | 0.030941 | 0.030941 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084939 | 0.084939 | 0.084939 | 0.0 | 1.03 Other | | 0.0122 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137248 ave 137248 max 137248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137248 Ave neighs/atom = 68.624 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.738328807352, Press = 0.73530166377626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8030.3529 -8030.3529 -8116.1504 -8116.1504 332.04514 332.04514 23607.076 23607.076 603.78007 603.78007 91000 -8027.4845 -8027.4845 -8113.4016 -8113.4016 332.50821 332.50821 23618.806 23618.806 -551.57544 -551.57544 Loop time of 8.20742 on 1 procs for 1000 steps with 2000 atoms Performance: 10.527 ns/day, 2.280 hours/ns, 121.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0788 | 8.0788 | 8.0788 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03114 | 0.03114 | 0.03114 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.085166 | 0.085166 | 0.085166 | 0.0 | 1.04 Other | | 0.0123 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137208 ave 137208 max 137208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137208 Ave neighs/atom = 68.604 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.773572362892, Press = 0.324415744480967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8027.4845 -8027.4845 -8113.4016 -8113.4016 332.50821 332.50821 23618.806 23618.806 -551.57544 -551.57544 92000 -8030.9702 -8030.9702 -8115.5017 -8115.5017 327.14569 327.14569 23606.217 23606.217 443.87149 443.87149 Loop time of 8.12251 on 1 procs for 1000 steps with 2000 atoms Performance: 10.637 ns/day, 2.256 hours/ns, 123.115 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.995 | 7.995 | 7.995 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03101 | 0.03101 | 0.03101 | 0.0 | 0.38 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.084266 | 0.084266 | 0.084266 | 0.0 | 1.04 Other | | 0.01218 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 68.659 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.763347277017, Press = 0.567810802744897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8030.9702 -8030.9702 -8115.5017 -8115.5017 327.14569 327.14569 23606.217 23606.217 443.87149 443.87149 93000 -8028.9597 -8028.9597 -8113.4556 -8113.4556 327.00789 327.00789 23615.743 23615.743 -181.25301 -181.25301 Loop time of 8.03873 on 1 procs for 1000 steps with 2000 atoms Performance: 10.748 ns/day, 2.233 hours/ns, 124.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9125 | 7.9125 | 7.9125 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030848 | 0.030848 | 0.030848 | 0.0 | 0.38 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.083269 | 0.083269 | 0.083269 | 0.0 | 1.04 Other | | 0.01206 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137272 ave 137272 max 137272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137272 Ave neighs/atom = 68.636 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.768345051827, Press = 0.378756811996679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8028.9597 -8028.9597 -8113.4556 -8113.4556 327.00789 327.00789 23615.743 23615.743 -181.25301 -181.25301 94000 -8033.0121 -8033.0121 -8116.6528 -8116.6528 323.69805 323.69805 23607.735 23607.735 299.44449 299.44449 Loop time of 8.22926 on 1 procs for 1000 steps with 2000 atoms Performance: 10.499 ns/day, 2.286 hours/ns, 121.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.101 | 8.101 | 8.101 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031255 | 0.031255 | 0.031255 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084696 | 0.084696 | 0.084696 | 0.0 | 1.03 Other | | 0.01231 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 68.651 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.750106254395, Press = 0.454199968336775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8033.0121 -8033.0121 -8116.6528 -8116.6528 323.69805 323.69805 23607.735 23607.735 299.44449 299.44449 95000 -8028.8625 -8028.8625 -8116.4915 -8116.4915 339.13314 339.13314 23611.223 23611.223 248.5837 248.5837 Loop time of 8.26037 on 1 procs for 1000 steps with 2000 atoms Performance: 10.460 ns/day, 2.295 hours/ns, 121.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1313 | 8.1313 | 8.1313 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031271 | 0.031271 | 0.031271 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.08543 | 0.08543 | 0.08543 | 0.0 | 1.03 Other | | 0.01231 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137289 ave 137289 max 137289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137289 Ave neighs/atom = 68.6445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.741385823308, Press = 0.401588325806514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8028.8625 -8028.8625 -8116.4915 -8116.4915 339.13314 339.13314 23611.223 23611.223 248.5837 248.5837 96000 -8032.0114 -8032.0114 -8117.951 -8117.951 332.59507 332.59507 23611.911 23611.911 -57.873223 -57.873223 Loop time of 8.14247 on 1 procs for 1000 steps with 2000 atoms Performance: 10.611 ns/day, 2.262 hours/ns, 122.813 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0154 | 8.0154 | 8.0154 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030945 | 0.030945 | 0.030945 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.083933 | 0.083933 | 0.083933 | 0.0 | 1.03 Other | | 0.01219 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 68.651 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.712861247709, Press = 0.527339474468059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8032.0114 -8032.0114 -8117.951 -8117.951 332.59507 332.59507 23611.911 23611.911 -57.873223 -57.873223 97000 -8030.1148 -8030.1148 -8116.1594 -8116.1594 333.00164 333.00164 23613.156 23613.156 -39.081264 -39.081264 Loop time of 8.47691 on 1 procs for 1000 steps with 2000 atoms Performance: 10.192 ns/day, 2.355 hours/ns, 117.968 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3469 | 8.3469 | 8.3469 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031654 | 0.031654 | 0.031654 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085869 | 0.085869 | 0.085869 | 0.0 | 1.01 Other | | 0.01249 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137219 ave 137219 max 137219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137219 Ave neighs/atom = 68.6095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.716530935017, Press = 0.211819518493597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8030.1148 -8030.1148 -8116.1594 -8116.1594 333.00164 333.00164 23613.156 23613.156 -39.081264 -39.081264 98000 -8027.8607 -8027.8607 -8115.4177 -8115.4177 338.85472 338.85472 23615.517 23615.517 -155.6099 -155.6099 Loop time of 8.34814 on 1 procs for 1000 steps with 2000 atoms Performance: 10.350 ns/day, 2.319 hours/ns, 119.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2184 | 8.2184 | 8.2184 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031378 | 0.031378 | 0.031378 | 0.0 | 0.38 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.085967 | 0.085967 | 0.085967 | 0.0 | 1.03 Other | | 0.01242 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 68.603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.72238792825, Press = 0.442853492881415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8027.8607 -8027.8607 -8115.4177 -8115.4177 338.85472 338.85472 23615.517 23615.517 -155.6099 -155.6099 99000 -8032.435 -8032.435 -8117.9074 -8117.9074 330.78714 330.78714 23610.651 23610.651 45.854001 45.854001 Loop time of 8.34414 on 1 procs for 1000 steps with 2000 atoms Performance: 10.355 ns/day, 2.318 hours/ns, 119.845 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2145 | 8.2145 | 8.2145 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031623 | 0.031623 | 0.031623 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.085562 | 0.085562 | 0.085562 | 0.0 | 1.03 Other | | 0.01246 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137301 ave 137301 max 137301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137301 Ave neighs/atom = 68.6505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.719405598554, Press = 0.0992296500440791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8032.435 -8032.435 -8117.9074 -8117.9074 330.78714 330.78714 23610.651 23610.651 45.854001 45.854001 100000 -8028.6128 -8028.6128 -8115.1397 -8115.1397 334.86798 334.86798 23613.768 23613.768 -93.031721 -93.031721 Loop time of 8.34018 on 1 procs for 1000 steps with 2000 atoms Performance: 10.359 ns/day, 2.317 hours/ns, 119.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2096 | 8.2096 | 8.2096 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031747 | 0.031747 | 0.031747 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086294 | 0.086294 | 0.086294 | 0.0 | 1.03 Other | | 0.01248 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 68.603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.69641953144, Press = 0.489197419324422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8028.6128 -8028.6128 -8115.1397 -8115.1397 334.86798 334.86798 23613.768 23613.768 -93.031721 -93.031721 101000 -8031.4906 -8031.4906 -8115.2239 -8115.2239 324.05656 324.05656 23613.515 23613.515 -134.49577 -134.49577 Loop time of 8.17261 on 1 procs for 1000 steps with 2000 atoms Performance: 10.572 ns/day, 2.270 hours/ns, 122.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0445 | 8.0445 | 8.0445 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031121 | 0.031121 | 0.031121 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08463 | 0.08463 | 0.08463 | 0.0 | 1.04 Other | | 0.01236 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137287 ave 137287 max 137287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137287 Ave neighs/atom = 68.6435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.683556484671, Press = -0.237684147868007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8031.4906 -8031.4906 -8115.2239 -8115.2239 324.05656 324.05656 23613.515 23613.515 -134.49577 -134.49577 102000 -8026.8886 -8026.8886 -8114.371 -8114.371 338.56562 338.56562 23602.744 23602.744 1041.5703 1041.5703 Loop time of 8.2859 on 1 procs for 1000 steps with 2000 atoms Performance: 10.427 ns/day, 2.302 hours/ns, 120.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.157 | 8.157 | 8.157 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0313 | 0.0313 | 0.0313 | 0.0 | 0.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.085364 | 0.085364 | 0.085364 | 0.0 | 1.03 Other | | 0.01221 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137227 ave 137227 max 137227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137227 Ave neighs/atom = 68.6135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.685027497869, Press = 1.1594356869101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8026.8886 -8026.8886 -8114.371 -8114.371 338.56562 338.56562 23602.744 23602.744 1041.5703 1041.5703 103000 -8031.8728 -8031.8728 -8115.9067 -8115.9067 325.2201 325.2201 23636.766 23636.766 -2238.4251 -2238.4251 Loop time of 8.30388 on 1 procs for 1000 steps with 2000 atoms Performance: 10.405 ns/day, 2.307 hours/ns, 120.426 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1755 | 8.1755 | 8.1755 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031338 | 0.031338 | 0.031338 | 0.0 | 0.38 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.084625 | 0.084625 | 0.084625 | 0.0 | 1.02 Other | | 0.01243 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137296 ave 137296 max 137296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137296 Ave neighs/atom = 68.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.673947395066, Press = -0.53856784807109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8031.8728 -8031.8728 -8115.9067 -8115.9067 325.2201 325.2201 23636.766 23636.766 -2238.4251 -2238.4251 104000 -8027.0445 -8027.0445 -8113.3417 -8113.3417 333.97936 333.97936 23591.518 23591.518 2068.7075 2068.7075 Loop time of 8.35459 on 1 procs for 1000 steps with 2000 atoms Performance: 10.342 ns/day, 2.321 hours/ns, 119.695 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2247 | 8.2247 | 8.2247 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031729 | 0.031729 | 0.031729 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.085668 | 0.085668 | 0.085668 | 0.0 | 1.03 Other | | 0.01244 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137158 ave 137158 max 137158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137158 Ave neighs/atom = 68.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.695137379898, Press = 0.767496814802936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8027.0445 -8027.0445 -8113.3417 -8113.3417 333.97936 333.97936 23591.518 23591.518 2068.7075 2068.7075 105000 -8031.7472 -8031.7472 -8114.9518 -8114.9518 322.01042 322.01042 23624.534 23624.534 -1109.8959 -1109.8959 Loop time of 8.26956 on 1 procs for 1000 steps with 2000 atoms Performance: 10.448 ns/day, 2.297 hours/ns, 120.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1403 | 8.1403 | 8.1403 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031374 | 0.031374 | 0.031374 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085584 | 0.085584 | 0.085584 | 0.0 | 1.03 Other | | 0.01225 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137311 ave 137311 max 137311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137311 Ave neighs/atom = 68.6555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.69421129408, Press = 0.155927631985918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8031.7472 -8031.7472 -8114.9518 -8114.9518 322.01042 322.01042 23624.534 23624.534 -1109.8959 -1109.8959 106000 -8029.6667 -8029.6667 -8113.7762 -8113.7762 325.51245 325.51245 23608.413 23608.413 344.23048 344.23048 Loop time of 8.16077 on 1 procs for 1000 steps with 2000 atoms Performance: 10.587 ns/day, 2.267 hours/ns, 122.538 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0333 | 8.0333 | 8.0333 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031169 | 0.031169 | 0.031169 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083976 | 0.083976 | 0.083976 | 0.0 | 1.03 Other | | 0.0123 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137248 ave 137248 max 137248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137248 Ave neighs/atom = 68.624 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.696414101135, Press = 0.254604273733713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8029.6667 -8029.6667 -8113.7762 -8113.7762 325.51245 325.51245 23608.413 23608.413 344.23048 344.23048 107000 -8028.8786 -8028.8786 -8113.9193 -8113.9193 329.1161 329.1161 23619.953 23619.953 -652.13848 -652.13848 Loop time of 8.38336 on 1 procs for 1000 steps with 2000 atoms Performance: 10.306 ns/day, 2.329 hours/ns, 119.284 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2541 | 8.2541 | 8.2541 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031392 | 0.031392 | 0.031392 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.085321 | 0.085321 | 0.085321 | 0.0 | 1.02 Other | | 0.01248 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137280 ave 137280 max 137280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137280 Ave neighs/atom = 68.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.668671573143, Press = 0.187799723392306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8028.8786 -8028.8786 -8113.9193 -8113.9193 329.1161 329.1161 23619.953 23619.953 -652.13848 -652.13848 108000 -8033.5523 -8033.5523 -8115.2837 -8115.2837 316.309 316.309 23602.737 23602.737 738.4904 738.4904 Loop time of 8.40281 on 1 procs for 1000 steps with 2000 atoms Performance: 10.282 ns/day, 2.334 hours/ns, 119.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2719 | 8.2719 | 8.2719 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031772 | 0.031772 | 0.031772 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086605 | 0.086605 | 0.086605 | 0.0 | 1.03 Other | | 0.01248 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 68.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.658216695077, Press = 0.107667363050333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8033.5523 -8033.5523 -8115.2837 -8115.2837 316.309 316.309 23602.737 23602.737 738.4904 738.4904 109000 -8029.6171 -8029.6171 -8115.2703 -8115.2703 331.48679 331.48679 23622.213 23622.213 -910.67759 -910.67759 Loop time of 8.37741 on 1 procs for 1000 steps with 2000 atoms Performance: 10.313 ns/day, 2.327 hours/ns, 119.369 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2477 | 8.2477 | 8.2477 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031548 | 0.031548 | 0.031548 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085726 | 0.085726 | 0.085726 | 0.0 | 1.02 Other | | 0.0124 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137330 ave 137330 max 137330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137330 Ave neighs/atom = 68.665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.663010836452, Press = 0.337987020169035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8029.6171 -8029.6171 -8115.2703 -8115.2703 331.48679 331.48679 23622.213 23622.213 -910.67759 -910.67759 110000 -8026.4091 -8026.4091 -8114.2405 -8114.2405 339.91666 339.91666 23610.812 23610.812 294.85726 294.85726 Loop time of 8.31356 on 1 procs for 1000 steps with 2000 atoms Performance: 10.393 ns/day, 2.309 hours/ns, 120.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1847 | 8.1847 | 8.1847 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031195 | 0.031195 | 0.031195 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085148 | 0.085148 | 0.085148 | 0.0 | 1.02 Other | | 0.01246 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137265 ave 137265 max 137265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137265 Ave neighs/atom = 68.6325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.679855051523, Press = -0.126560017965334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8026.4091 -8026.4091 -8114.2405 -8114.2405 339.91666 339.91666 23610.812 23610.812 294.85726 294.85726 111000 -8030.0038 -8030.0038 -8114.1803 -8114.1803 325.77193 325.77193 23607.364 23607.364 505.89928 505.89928 Loop time of 8.25308 on 1 procs for 1000 steps with 2000 atoms Performance: 10.469 ns/day, 2.293 hours/ns, 121.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1243 | 8.1243 | 8.1243 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031346 | 0.031346 | 0.031346 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085062 | 0.085062 | 0.085062 | 0.0 | 1.03 Other | | 0.01233 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137328 ave 137328 max 137328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137328 Ave neighs/atom = 68.664 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.713783979653, Press = 0.722819031769973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8030.0038 -8030.0038 -8114.1803 -8114.1803 325.77193 325.77193 23607.364 23607.364 505.89928 505.89928 112000 -8026.8608 -8026.8608 -8113.7499 -8113.7499 336.26959 336.26959 23627.163 23627.163 -1158.5814 -1158.5814 Loop time of 8.36976 on 1 procs for 1000 steps with 2000 atoms Performance: 10.323 ns/day, 2.325 hours/ns, 119.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2403 | 8.2403 | 8.2403 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031362 | 0.031362 | 0.031362 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085523 | 0.085523 | 0.085523 | 0.0 | 1.02 Other | | 0.01254 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137308 ave 137308 max 137308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137308 Ave neighs/atom = 68.654 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.723589967178, Press = -0.556700570422797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8026.8608 -8026.8608 -8113.7499 -8113.7499 336.26959 336.26959 23627.163 23627.163 -1158.5814 -1158.5814 113000 -8031.736 -8031.736 -8114.644 -8114.644 320.86248 320.86248 23585.514 23585.514 2423.7863 2423.7863 Loop time of 8.26008 on 1 procs for 1000 steps with 2000 atoms Performance: 10.460 ns/day, 2.294 hours/ns, 121.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1314 | 8.1314 | 8.1314 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031113 | 0.031113 | 0.031113 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.08519 | 0.08519 | 0.08519 | 0.0 | 1.03 Other | | 0.01239 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137189 ave 137189 max 137189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137189 Ave neighs/atom = 68.5945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.726463781521, Press = 0.770136617164946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8031.736 -8031.736 -8114.644 -8114.644 320.86248 320.86248 23585.514 23585.514 2423.7863 2423.7863 114000 -8025.7945 -8025.7945 -8112.0387 -8112.0387 333.77369 333.77369 23644.916 23644.916 -2795.4953 -2795.4953 Loop time of 8.39683 on 1 procs for 1000 steps with 2000 atoms Performance: 10.290 ns/day, 2.332 hours/ns, 119.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.267 | 8.267 | 8.267 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031352 | 0.031352 | 0.031352 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.086035 | 0.086035 | 0.086035 | 0.0 | 1.02 Other | | 0.01239 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137415 ave 137415 max 137415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137415 Ave neighs/atom = 68.7075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.739326547792, Press = -0.249197839426015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8025.7945 -8025.7945 -8112.0387 -8112.0387 333.77369 333.77369 23644.916 23644.916 -2795.4953 -2795.4953 115000 -8031.0511 -8031.0511 -8114.7567 -8114.7567 323.94932 323.94932 23597.841 23597.841 1305.7563 1305.7563 Loop time of 8.43787 on 1 procs for 1000 steps with 2000 atoms Performance: 10.240 ns/day, 2.344 hours/ns, 118.513 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3084 | 8.3084 | 8.3084 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031299 | 0.031299 | 0.031299 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085785 | 0.085785 | 0.085785 | 0.0 | 1.02 Other | | 0.01233 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 68.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.762112471218, Press = 0.239307307245854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8031.0511 -8031.0511 -8114.7567 -8114.7567 323.94932 323.94932 23597.841 23597.841 1305.7563 1305.7563 116000 -8027.9602 -8027.9602 -8116.9211 -8116.9211 344.28817 344.28817 23620.411 23620.411 -499.37963 -499.37963 Loop time of 8.20952 on 1 procs for 1000 steps with 2000 atoms Performance: 10.524 ns/day, 2.280 hours/ns, 121.810 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0811 | 8.0811 | 8.0811 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031379 | 0.031379 | 0.031379 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084792 | 0.084792 | 0.084792 | 0.0 | 1.03 Other | | 0.01226 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137324 ave 137324 max 137324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137324 Ave neighs/atom = 68.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.783334361758, Press = 0.169459942160168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8027.9602 -8027.9602 -8116.9211 -8116.9211 344.28817 344.28817 23620.411 23620.411 -499.37963 -499.37963 117000 -8029.5268 -8029.5268 -8116.9817 -8116.9817 338.45936 338.45936 23609.908 23609.908 424.62236 424.62236 Loop time of 8.42495 on 1 procs for 1000 steps with 2000 atoms Performance: 10.255 ns/day, 2.340 hours/ns, 118.695 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2949 | 8.2949 | 8.2949 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031566 | 0.031566 | 0.031566 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.085898 | 0.085898 | 0.085898 | 0.0 | 1.02 Other | | 0.01255 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 68.6155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.814585760574, Press = 0.0468445598985167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8029.5268 -8029.5268 -8116.9817 -8116.9817 338.45936 338.45936 23609.908 23609.908 424.62236 424.62236 118000 -8025.995 -8025.995 -8111.3815 -8111.3815 330.45452 330.45452 23617.616 23617.616 -129.24272 -129.24272 Loop time of 8.45839 on 1 procs for 1000 steps with 2000 atoms Performance: 10.215 ns/day, 2.350 hours/ns, 118.226 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.329 | 8.329 | 8.329 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0318 | 0.0318 | 0.0318 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085196 | 0.085196 | 0.085196 | 0.0 | 1.01 Other | | 0.01232 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 68.603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.828636898496, Press = 0.235123202644382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8025.995 -8025.995 -8111.3815 -8111.3815 330.45452 330.45452 23617.616 23617.616 -129.24272 -129.24272 119000 -8029.504 -8029.504 -8114.6378 -8114.6378 329.47662 329.47662 23609.197 23609.197 324.00008 324.00008 Loop time of 8.26713 on 1 procs for 1000 steps with 2000 atoms Performance: 10.451 ns/day, 2.296 hours/ns, 120.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1394 | 8.1394 | 8.1394 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031041 | 0.031041 | 0.031041 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08439 | 0.08439 | 0.08439 | 0.0 | 1.02 Other | | 0.0123 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137314 ave 137314 max 137314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137314 Ave neighs/atom = 68.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.821054216075, Press = -0.356836640096639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8029.504 -8029.504 -8114.6378 -8114.6378 329.47662 329.47662 23609.197 23609.197 324.00008 324.00008 120000 -8030.7314 -8030.7314 -8116.424 -8116.424 331.63917 331.63917 23604.89 23604.89 586.28621 586.28621 Loop time of 8.24239 on 1 procs for 1000 steps with 2000 atoms Performance: 10.482 ns/day, 2.290 hours/ns, 121.324 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1141 | 8.1141 | 8.1141 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03121 | 0.03121 | 0.03121 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.084704 | 0.084704 | 0.084704 | 0.0 | 1.03 Other | | 0.01231 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137308 ave 137308 max 137308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137308 Ave neighs/atom = 68.654 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.812950562114, Press = 0.70908832955566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8030.7314 -8030.7314 -8116.424 -8116.424 331.63917 331.63917 23604.89 23604.89 586.28621 586.28621 121000 -8029.0265 -8029.0265 -8114.1014 -8114.1014 329.24858 329.24858 23634.019 23634.019 -1906.452 -1906.452 Loop time of 8.19823 on 1 procs for 1000 steps with 2000 atoms Performance: 10.539 ns/day, 2.277 hours/ns, 121.978 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0701 | 8.0701 | 8.0701 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031272 | 0.031272 | 0.031272 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.084726 | 0.084726 | 0.084726 | 0.0 | 1.03 Other | | 0.01215 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 68.671 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.803170707596, Press = -0.547074940917288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8029.0265 -8029.0265 -8114.1014 -8114.1014 329.24858 329.24858 23634.019 23634.019 -1906.452 -1906.452 122000 -8032.5914 -8032.5914 -8116.5381 -8116.5381 324.88226 324.88226 23580.458 23580.458 2780.9193 2780.9193 Loop time of 8.29494 on 1 procs for 1000 steps with 2000 atoms Performance: 10.416 ns/day, 2.304 hours/ns, 120.555 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.166 | 8.166 | 8.166 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031307 | 0.031307 | 0.031307 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.085292 | 0.085292 | 0.085292 | 0.0 | 1.03 Other | | 0.01228 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137240 ave 137240 max 137240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137240 Ave neighs/atom = 68.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.802095023419, Press = 0.558572072554713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8032.5914 -8032.5914 -8116.5381 -8116.5381 324.88226 324.88226 23580.458 23580.458 2780.9193 2780.9193 123000 -8029.2081 -8029.2081 -8116.2101 -8116.2101 336.7064 336.7064 23640.973 23640.973 -2456.6091 -2456.6091 Loop time of 8.22989 on 1 procs for 1000 steps with 2000 atoms Performance: 10.498 ns/day, 2.286 hours/ns, 121.508 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1018 | 8.1018 | 8.1018 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030966 | 0.030966 | 0.030966 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08493 | 0.08493 | 0.08493 | 0.0 | 1.03 Other | | 0.01214 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137354 ave 137354 max 137354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137354 Ave neighs/atom = 68.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.775826525935, Press = -0.0116579394349251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8029.2081 -8029.2081 -8116.2101 -8116.2101 336.7064 336.7064 23640.973 23640.973 -2456.6091 -2456.6091 124000 -8031.8128 -8031.8128 -8116.4279 -8116.4279 327.46916 327.46916 23596.81 23596.81 1461.8229 1461.8229 Loop time of 8.25324 on 1 procs for 1000 steps with 2000 atoms Performance: 10.469 ns/day, 2.293 hours/ns, 121.165 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1243 | 8.1243 | 8.1243 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031071 | 0.031071 | 0.031071 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.085454 | 0.085454 | 0.085454 | 0.0 | 1.04 Other | | 0.0124 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 68.5375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.774755366971, Press = 0.033374592913214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8031.8128 -8031.8128 -8116.4279 -8116.4279 327.46916 327.46916 23596.81 23596.81 1461.8229 1461.8229 125000 -8027.3598 -8027.3598 -8113.1283 -8113.1283 331.93281 331.93281 23626.045 23626.045 -1129.7843 -1129.7843 Loop time of 8.28255 on 1 procs for 1000 steps with 2000 atoms Performance: 10.432 ns/day, 2.301 hours/ns, 120.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.154 | 8.154 | 8.154 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031251 | 0.031251 | 0.031251 | 0.0 | 0.38 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.085036 | 0.085036 | 0.085036 | 0.0 | 1.03 Other | | 0.01216 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137268 ave 137268 max 137268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137268 Ave neighs/atom = 68.634 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.751704999705, Press = 0.119931409361659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8027.3598 -8027.3598 -8113.1283 -8113.1283 331.93281 331.93281 23626.045 23626.045 -1129.7843 -1129.7843 126000 -8029.9054 -8029.9054 -8116.5931 -8116.5931 335.49029 335.49029 23604.703 23604.703 746.69375 746.69375 Loop time of 8.29214 on 1 procs for 1000 steps with 2000 atoms Performance: 10.420 ns/day, 2.303 hours/ns, 120.596 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1642 | 8.1642 | 8.1642 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030846 | 0.030846 | 0.030846 | 0.0 | 0.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.084844 | 0.084844 | 0.084844 | 0.0 | 1.02 Other | | 0.01219 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137253 ave 137253 max 137253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137253 Ave neighs/atom = 68.6265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.752286270423, Press = -0.132875927701291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8029.9054 -8029.9054 -8116.5931 -8116.5931 335.49029 335.49029 23604.703 23604.703 746.69375 746.69375 127000 -8028.5868 -8028.5868 -8117.7947 -8117.7947 345.24408 345.24408 23623.361 23623.361 -801.6197 -801.6197 Loop time of 8.4203 on 1 procs for 1000 steps with 2000 atoms Performance: 10.261 ns/day, 2.339 hours/ns, 118.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.289 | 8.289 | 8.289 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031334 | 0.031334 | 0.031334 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085829 | 0.085829 | 0.085829 | 0.0 | 1.02 Other | | 0.01411 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137317 ave 137317 max 137317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137317 Ave neighs/atom = 68.6585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.782923198311, Press = 0.661356872911455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8028.5868 -8028.5868 -8117.7947 -8117.7947 345.24408 345.24408 23623.361 23623.361 -801.6197 -801.6197 128000 -8030.0757 -8030.0757 -8116.732 -8116.732 335.36913 335.36913 23613.119 23613.119 -80.104245 -80.104245 Loop time of 8.1841 on 1 procs for 1000 steps with 2000 atoms Performance: 10.557 ns/day, 2.273 hours/ns, 122.188 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0548 | 8.0548 | 8.0548 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031363 | 0.031363 | 0.031363 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085441 | 0.085441 | 0.085441 | 0.0 | 1.04 Other | | 0.0125 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 68.598 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.78122249269, Press = -0.844375978726282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8030.0757 -8030.0757 -8116.732 -8116.732 335.36913 335.36913 23613.119 23613.119 -80.104245 -80.104245 129000 -8030.0206 -8030.0206 -8115.6855 -8115.6855 331.53182 331.53182 23600.228 23600.228 1053.0125 1053.0125 Loop time of 8.27773 on 1 procs for 1000 steps with 2000 atoms Performance: 10.438 ns/day, 2.299 hours/ns, 120.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1489 | 8.1489 | 8.1489 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031378 | 0.031378 | 0.031378 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.085038 | 0.085038 | 0.085038 | 0.0 | 1.03 Other | | 0.01239 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137240 ave 137240 max 137240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137240 Ave neighs/atom = 68.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.777214736324, Press = 0.675529644903906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8030.0206 -8030.0206 -8115.6855 -8115.6855 331.53182 331.53182 23600.228 23600.228 1053.0125 1053.0125 130000 -8030.3816 -8030.3816 -8117.3039 -8117.3039 336.39836 336.39836 23624.752 23624.752 -1209.1918 -1209.1918 Loop time of 8.22334 on 1 procs for 1000 steps with 2000 atoms Performance: 10.507 ns/day, 2.284 hours/ns, 121.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0961 | 8.0961 | 8.0961 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031103 | 0.031103 | 0.031103 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084016 | 0.084016 | 0.084016 | 0.0 | 1.02 Other | | 0.01211 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137320 ave 137320 max 137320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137320 Ave neighs/atom = 68.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.755122136762, Press = -0.264940658267111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8030.3816 -8030.3816 -8117.3039 -8117.3039 336.39836 336.39836 23624.752 23624.752 -1209.1918 -1209.1918 131000 -8027.6344 -8027.6344 -8113.569 -8113.569 332.57577 332.57577 23597.775 23597.775 1406.7645 1406.7645 Loop time of 8.28823 on 1 procs for 1000 steps with 2000 atoms Performance: 10.424 ns/day, 2.302 hours/ns, 120.653 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1595 | 8.1595 | 8.1595 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031478 | 0.031478 | 0.031478 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085223 | 0.085223 | 0.085223 | 0.0 | 1.03 Other | | 0.01202 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137205 ave 137205 max 137205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137205 Ave neighs/atom = 68.6025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.771303764556, Press = 0.269893903632818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8027.6344 -8027.6344 -8113.569 -8113.569 332.57577 332.57577 23597.775 23597.775 1406.7645 1406.7645 132000 -8026.6301 -8026.6301 -8113.3697 -8113.3697 335.69146 335.69146 23643.314 23643.314 -2805.8007 -2805.8007 Loop time of 8.17017 on 1 procs for 1000 steps with 2000 atoms Performance: 10.575 ns/day, 2.269 hours/ns, 122.396 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0425 | 8.0425 | 8.0425 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031103 | 0.031103 | 0.031103 | 0.0 | 0.38 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.084442 | 0.084442 | 0.084442 | 0.0 | 1.03 Other | | 0.01206 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417 ave 5417 max 5417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137361 ave 137361 max 137361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137361 Ave neighs/atom = 68.6805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.779021931496, Press = -0.174693784116657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8026.6301 -8026.6301 -8113.3697 -8113.3697 335.69146 335.69146 23643.314 23643.314 -2805.8007 -2805.8007 133000 -8029.277 -8029.277 -8117.1217 -8117.1217 339.96816 339.96816 23540.912 23540.912 6564.441 6564.441 Loop time of 8.37912 on 1 procs for 1000 steps with 2000 atoms Performance: 10.311 ns/day, 2.328 hours/ns, 119.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2495 | 8.2495 | 8.2495 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031525 | 0.031525 | 0.031525 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085819 | 0.085819 | 0.085819 | 0.0 | 1.02 Other | | 0.01227 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137250 ave 137250 max 137250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137250 Ave neighs/atom = 68.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.80751862212, Press = 0.11061629146598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8029.277 -8029.277 -8117.1217 -8117.1217 339.96816 339.96816 23540.912 23540.912 6564.441 6564.441 134000 -8028.3838 -8028.3838 -8115.5272 -8115.5272 337.25394 337.25394 23645.034 23645.034 -2865.0088 -2865.0088 Loop time of 8.3686 on 1 procs for 1000 steps with 2000 atoms Performance: 10.324 ns/day, 2.325 hours/ns, 119.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2393 | 8.2393 | 8.2393 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031553 | 0.031553 | 0.031553 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085459 | 0.085459 | 0.085459 | 0.0 | 1.02 Other | | 0.01228 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137439 ave 137439 max 137439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137439 Ave neighs/atom = 68.7195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.811184908192, Press = 0.352857632186591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8028.3838 -8028.3838 -8115.5272 -8115.5272 337.25394 337.25394 23645.034 23645.034 -2865.0088 -2865.0088 135000 -8030.2609 -8030.2609 -8117.3356 -8117.3356 336.98825 336.98825 23596.488 23596.488 1392.2123 1392.2123 Loop time of 8.32087 on 1 procs for 1000 steps with 2000 atoms Performance: 10.384 ns/day, 2.311 hours/ns, 120.180 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1919 | 8.1919 | 8.1919 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031298 | 0.031298 | 0.031298 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.085309 | 0.085309 | 0.085309 | 0.0 | 1.03 Other | | 0.01234 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137228 ave 137228 max 137228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137228 Ave neighs/atom = 68.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.810201662891, Press = -0.190980916514541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8030.2609 -8030.2609 -8117.3356 -8117.3356 336.98825 336.98825 23596.488 23596.488 1392.2123 1392.2123 136000 -8026.9032 -8026.9032 -8114.6536 -8114.6536 339.60304 339.60304 23623.397 23623.397 -891.39135 -891.39135 Loop time of 8.3845 on 1 procs for 1000 steps with 2000 atoms Performance: 10.305 ns/day, 2.329 hours/ns, 119.268 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2551 | 8.2551 | 8.2551 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031532 | 0.031532 | 0.031532 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.08546 | 0.08546 | 0.08546 | 0.0 | 1.02 Other | | 0.01235 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137285 ave 137285 max 137285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137285 Ave neighs/atom = 68.6425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.810256067522, Press = 0.440495896016665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8026.9032 -8026.9032 -8114.6536 -8114.6536 339.60304 339.60304 23623.397 23623.397 -891.39135 -891.39135 137000 -8032.1606 -8032.1606 -8116.2026 -8116.2026 325.25132 325.25132 23606.515 23606.515 443.89545 443.89545 Loop time of 8.33927 on 1 procs for 1000 steps with 2000 atoms Performance: 10.361 ns/day, 2.316 hours/ns, 119.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2105 | 8.2105 | 8.2105 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031054 | 0.031054 | 0.031054 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.085374 | 0.085374 | 0.085374 | 0.0 | 1.02 Other | | 0.01233 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417 ave 5417 max 5417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137289 ave 137289 max 137289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137289 Ave neighs/atom = 68.6445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.812806523615, Press = -0.318568087273875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8032.1606 -8032.1606 -8116.2026 -8116.2026 325.25132 325.25132 23606.515 23606.515 443.89545 443.89545 138000 -8028.2623 -8028.2623 -8114.2113 -8114.2113 332.63165 332.63165 23607.788 23607.788 430.20986 430.20986 Loop time of 8.12319 on 1 procs for 1000 steps with 2000 atoms Performance: 10.636 ns/day, 2.256 hours/ns, 123.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9977 | 7.9977 | 7.9977 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030484 | 0.030484 | 0.030484 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083095 | 0.083095 | 0.083095 | 0.0 | 1.02 Other | | 0.01191 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137258 ave 137258 max 137258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137258 Ave neighs/atom = 68.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.803565670047, Press = 0.750042794174615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8028.2623 -8028.2623 -8114.2113 -8114.2113 332.63165 332.63165 23607.788 23607.788 430.20986 430.20986 139000 -8031.5164 -8031.5164 -8116.7611 -8116.7611 329.90558 329.90558 23637.943 23637.943 -2350.6048 -2350.6048 Loop time of 8.21136 on 1 procs for 1000 steps with 2000 atoms Performance: 10.522 ns/day, 2.281 hours/ns, 121.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0837 | 8.0837 | 8.0837 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030948 | 0.030948 | 0.030948 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084497 | 0.084497 | 0.084497 | 0.0 | 1.03 Other | | 0.01217 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137389 ave 137389 max 137389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137389 Ave neighs/atom = 68.6945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.784722542813, Press = -0.784308263547161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8031.5164 -8031.5164 -8116.7611 -8116.7611 329.90558 329.90558 23637.943 23637.943 -2350.6048 -2350.6048 140000 -8029.9931 -8029.9931 -8115.4052 -8115.4052 330.55348 330.55348 23587.839 23587.839 2151.0064 2151.0064 Loop time of 8.24524 on 1 procs for 1000 steps with 2000 atoms Performance: 10.479 ns/day, 2.290 hours/ns, 121.282 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1185 | 8.1185 | 8.1185 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030824 | 0.030824 | 0.030824 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083883 | 0.083883 | 0.083883 | 0.0 | 1.02 Other | | 0.01198 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137139 ave 137139 max 137139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137139 Ave neighs/atom = 68.5695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.801229798682, Press = 0.527268688258928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8029.9931 -8029.9931 -8115.4052 -8115.4052 330.55348 330.55348 23587.839 23587.839 2151.0064 2151.0064 141000 -8025.2561 -8025.2561 -8114.3432 -8114.3432 344.7761 344.7761 23630.951 23630.951 -1499.6755 -1499.6755 Loop time of 8.30002 on 1 procs for 1000 steps with 2000 atoms Performance: 10.410 ns/day, 2.306 hours/ns, 120.482 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1711 | 8.1711 | 8.1711 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031399 | 0.031399 | 0.031399 | 0.0 | 0.38 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.08519 | 0.08519 | 0.08519 | 0.0 | 1.03 Other | | 0.01226 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137363 ave 137363 max 137363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137363 Ave neighs/atom = 68.6815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.818979006222, Press = 0.0443367181428621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8025.2561 -8025.2561 -8114.3432 -8114.3432 344.7761 344.7761 23630.951 23630.951 -1499.6755 -1499.6755 142000 -8031.22 -8031.22 -8116.4218 -8116.4218 329.73981 329.73981 23589.287 23589.287 1914.3708 1914.3708 Loop time of 8.14784 on 1 procs for 1000 steps with 2000 atoms Performance: 10.604 ns/day, 2.263 hours/ns, 122.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.021 | 8.021 | 8.021 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030869 | 0.030869 | 0.030869 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083854 | 0.083854 | 0.083854 | 0.0 | 1.03 Other | | 0.01207 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 68.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.838892420646, Press = 0.141783953147551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8031.22 -8031.22 -8116.4218 -8116.4218 329.73981 329.73981 23589.287 23589.287 1914.3708 1914.3708 143000 -8032.0606 -8032.0606 -8118.2141 -8118.2141 333.42287 333.42287 23636.816 23636.816 -2315.8831 -2315.8831 Loop time of 8.18586 on 1 procs for 1000 steps with 2000 atoms Performance: 10.555 ns/day, 2.274 hours/ns, 122.162 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0578 | 8.0578 | 8.0578 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031019 | 0.031019 | 0.031019 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.084773 | 0.084773 | 0.084773 | 0.0 | 1.04 Other | | 0.01228 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137387 ave 137387 max 137387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137387 Ave neighs/atom = 68.6935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.846119689128, Press = 0.276853882114554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8032.0606 -8032.0606 -8118.2141 -8118.2141 333.42287 333.42287 23636.816 23636.816 -2315.8831 -2315.8831 144000 -8029.0152 -8029.0152 -8113.6929 -8113.6929 327.71181 327.71181 23584.738 23584.738 2458.3938 2458.3938 Loop time of 8.24115 on 1 procs for 1000 steps with 2000 atoms Performance: 10.484 ns/day, 2.289 hours/ns, 121.342 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1127 | 8.1127 | 8.1127 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030968 | 0.030968 | 0.030968 | 0.0 | 0.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.084912 | 0.084912 | 0.084912 | 0.0 | 1.03 Other | | 0.0125 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5398 ave 5398 max 5398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 68.562 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.825990553229, Press = -0.249910870166679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8029.0152 -8029.0152 -8113.6929 -8113.6929 327.71181 327.71181 23584.738 23584.738 2458.3938 2458.3938 145000 -8033.3042 -8033.3042 -8117.5591 -8117.5591 326.07518 326.07518 23640.027 23640.027 -2578.2769 -2578.2769 Loop time of 8.30973 on 1 procs for 1000 steps with 2000 atoms Performance: 10.397 ns/day, 2.308 hours/ns, 120.341 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1818 | 8.1818 | 8.1818 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030945 | 0.030945 | 0.030945 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084653 | 0.084653 | 0.084653 | 0.0 | 1.02 Other | | 0.01228 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137466 ave 137466 max 137466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137466 Ave neighs/atom = 68.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.818094014237, Press = 1.18601061701417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8033.3042 -8033.3042 -8117.5591 -8117.5591 326.07518 326.07518 23640.027 23640.027 -2578.2769 -2578.2769 146000 -8029.3196 -8029.3196 -8115.8354 -8115.8354 334.82515 334.82515 23611.288 23611.288 107.874 107.874 Loop time of 8.07856 on 1 procs for 1000 steps with 2000 atoms Performance: 10.695 ns/day, 2.244 hours/ns, 123.784 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9514 | 7.9514 | 7.9514 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030815 | 0.030815 | 0.030815 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.08412 | 0.08412 | 0.08412 | 0.0 | 1.04 Other | | 0.01221 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137127 ave 137127 max 137127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137127 Ave neighs/atom = 68.5635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.829814192929, Press = -0.453573859851336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8029.3196 -8029.3196 -8115.8354 -8115.8354 334.82515 334.82515 23611.288 23611.288 107.874 107.874 147000 -8027.6386 -8027.6386 -8116.9807 -8116.9807 345.7632 345.7632 23607.962 23607.962 240.67702 240.67702 Loop time of 8.29471 on 1 procs for 1000 steps with 2000 atoms Performance: 10.416 ns/day, 2.304 hours/ns, 120.559 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1665 | 8.1665 | 8.1665 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030971 | 0.030971 | 0.030971 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.08503 | 0.08503 | 0.08503 | 0.0 | 1.03 Other | | 0.0122 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 68.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.840774506825, Press = 0.572109217280738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8027.6386 -8027.6386 -8116.9807 -8116.9807 345.7632 345.7632 23607.962 23607.962 240.67702 240.67702 148000 -8028.9991 -8028.9991 -8115.0411 -8115.0411 332.99123 332.99123 23623.878 23623.878 -1005.7745 -1005.7745 Loop time of 8.34593 on 1 procs for 1000 steps with 2000 atoms Performance: 10.352 ns/day, 2.318 hours/ns, 119.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2173 | 8.2173 | 8.2173 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031237 | 0.031237 | 0.031237 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085184 | 0.085184 | 0.085184 | 0.0 | 1.02 Other | | 0.01215 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137272 ave 137272 max 137272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137272 Ave neighs/atom = 68.636 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.865442363095, Press = -0.148086513490976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8028.9991 -8028.9991 -8115.0411 -8115.0411 332.99123 332.99123 23623.878 23623.878 -1005.7745 -1005.7745 149000 -8026.8815 -8026.8815 -8114.8173 -8114.8173 340.3209 340.3209 23592.398 23592.398 1867.866 1867.866 Loop time of 8.19037 on 1 procs for 1000 steps with 2000 atoms Performance: 10.549 ns/day, 2.275 hours/ns, 122.095 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0623 | 8.0623 | 8.0623 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031201 | 0.031201 | 0.031201 | 0.0 | 0.38 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.084622 | 0.084622 | 0.084622 | 0.0 | 1.03 Other | | 0.01221 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137252 ave 137252 max 137252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137252 Ave neighs/atom = 68.626 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.871968898557, Press = 0.452763959234166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8026.8815 -8026.8815 -8114.8173 -8114.8173 340.3209 340.3209 23592.398 23592.398 1867.866 1867.866 150000 -8029.668 -8029.668 -8115.3225 -8115.3225 331.49192 331.49192 23659.492 23659.492 -4327.5407 -4327.5407 Loop time of 8.2388 on 1 procs for 1000 steps with 2000 atoms Performance: 10.487 ns/day, 2.289 hours/ns, 121.377 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1111 | 8.1111 | 8.1111 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030958 | 0.030958 | 0.030958 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084381 | 0.084381 | 0.084381 | 0.0 | 1.02 Other | | 0.01231 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137389 ave 137389 max 137389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137389 Ave neighs/atom = 68.6945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.874108088656, Press = -0.113290264365108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8029.668 -8029.668 -8115.3225 -8115.3225 331.49192 331.49192 23659.492 23659.492 -4327.5407 -4327.5407 151000 -8027.8665 -8027.8665 -8115.1811 -8115.1811 337.91649 337.91649 23555.523 23555.523 5121.6209 5121.6209 Loop time of 8.38093 on 1 procs for 1000 steps with 2000 atoms Performance: 10.309 ns/day, 2.328 hours/ns, 119.318 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2515 | 8.2515 | 8.2515 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031314 | 0.031314 | 0.031314 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085793 | 0.085793 | 0.085793 | 0.0 | 1.02 Other | | 0.01232 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137179 ave 137179 max 137179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137179 Ave neighs/atom = 68.5895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.882934252943, Press = 0.223286015960022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8027.8665 -8027.8665 -8115.1811 -8115.1811 337.91649 337.91649 23555.523 23555.523 5121.6209 5121.6209 152000 -8026.4503 -8026.4503 -8115.0648 -8115.0648 342.94703 342.94703 23634.24 23634.24 -1849.81 -1849.81 Loop time of 8.46636 on 1 procs for 1000 steps with 2000 atoms Performance: 10.205 ns/day, 2.352 hours/ns, 118.114 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3359 | 8.3359 | 8.3359 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031687 | 0.031687 | 0.031687 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.08618 | 0.08618 | 0.08618 | 0.0 | 1.02 Other | | 0.01257 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137494 ave 137494 max 137494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137494 Ave neighs/atom = 68.747 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.892261152161, Press = 0.370137921679986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8026.4503 -8026.4503 -8115.0648 -8115.0648 342.94703 342.94703 23634.24 23634.24 -1849.81 -1849.81 153000 -8030.7123 -8030.7123 -8116.2482 -8116.2482 331.03264 331.03264 23599.727 23599.727 988.86242 988.86242 Loop time of 8.18927 on 1 procs for 1000 steps with 2000 atoms Performance: 10.550 ns/day, 2.275 hours/ns, 122.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0607 | 8.0607 | 8.0607 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03142 | 0.03142 | 0.03142 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084592 | 0.084592 | 0.084592 | 0.0 | 1.03 Other | | 0.01249 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 68.6155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.913727165578, Press = 0.0117088093171611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8030.7123 -8030.7123 -8116.2482 -8116.2482 331.03264 331.03264 23599.727 23599.727 988.86242 988.86242 154000 -8026.4578 -8026.4578 -8113.3798 -8113.3798 336.39713 336.39713 23627.9 23627.9 -1295.8095 -1295.8095 Loop time of 8.23198 on 1 procs for 1000 steps with 2000 atoms Performance: 10.496 ns/day, 2.287 hours/ns, 121.477 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1038 | 8.1038 | 8.1038 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030977 | 0.030977 | 0.030977 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084916 | 0.084916 | 0.084916 | 0.0 | 1.03 Other | | 0.01222 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137369 ave 137369 max 137369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137369 Ave neighs/atom = 68.6845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.929009545805, Press = 0.493395176184798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8026.4578 -8026.4578 -8113.3798 -8113.3798 336.39713 336.39713 23627.9 23627.9 -1295.8095 -1295.8095 155000 -8031.0694 -8031.0694 -8116.8272 -8116.8272 331.89156 331.89156 23605.273 23605.273 542.60286 542.60286 Loop time of 8.39494 on 1 procs for 1000 steps with 2000 atoms Performance: 10.292 ns/day, 2.332 hours/ns, 119.119 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2647 | 8.2647 | 8.2647 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031756 | 0.031756 | 0.031756 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086018 | 0.086018 | 0.086018 | 0.0 | 1.02 Other | | 0.01244 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137219 ave 137219 max 137219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137219 Ave neighs/atom = 68.6095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.935279556877, Press = -0.339022464988039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8031.0694 -8031.0694 -8116.8272 -8116.8272 331.89156 331.89156 23605.273 23605.273 542.60286 542.60286 156000 -8026.9911 -8026.9911 -8113.7808 -8113.7808 335.88518 335.88518 23607.53 23607.53 583.46158 583.46158 Loop time of 8.20099 on 1 procs for 1000 steps with 2000 atoms Performance: 10.535 ns/day, 2.278 hours/ns, 121.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0734 | 8.0734 | 8.0734 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030987 | 0.030987 | 0.030987 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08439 | 0.08439 | 0.08439 | 0.0 | 1.03 Other | | 0.01216 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137286 ave 137286 max 137286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137286 Ave neighs/atom = 68.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.938928175965, Press = 1.07783943683468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8026.9911 -8026.9911 -8113.7808 -8113.7808 335.88518 335.88518 23607.53 23607.53 583.46158 583.46158 157000 -8028.1412 -8028.1412 -8114.3411 -8114.3411 333.60243 333.60243 23627.87 23627.87 -1250.7449 -1250.7449 Loop time of 8.11633 on 1 procs for 1000 steps with 2000 atoms Performance: 10.645 ns/day, 2.255 hours/ns, 123.208 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9895 | 7.9895 | 7.9895 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030738 | 0.030738 | 0.030738 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.083787 | 0.083787 | 0.083787 | 0.0 | 1.03 Other | | 0.01225 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137364 ave 137364 max 137364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137364 Ave neighs/atom = 68.682 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.940862953614, Press = -0.24714781466817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8028.1412 -8028.1412 -8114.3411 -8114.3411 333.60243 333.60243 23627.87 23627.87 -1250.7449 -1250.7449 158000 -8029.7742 -8029.7742 -8115.6242 -8115.6242 332.24843 332.24843 23599.355 23599.355 1102.971 1102.971 Loop time of 8.20506 on 1 procs for 1000 steps with 2000 atoms Performance: 10.530 ns/day, 2.279 hours/ns, 121.876 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0731 | 8.0731 | 8.0731 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031264 | 0.031264 | 0.031264 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085147 | 0.085147 | 0.085147 | 0.0 | 1.04 Other | | 0.01552 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 68.6155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.963890369825, Press = 0.413751940901835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8029.7742 -8029.7742 -8115.6242 -8115.6242 332.24843 332.24843 23599.355 23599.355 1102.971 1102.971 159000 -8025.718 -8025.718 -8113.0459 -8113.0459 337.96804 337.96804 23626.124 23626.124 -1090.0981 -1090.0981 Loop time of 8.39302 on 1 procs for 1000 steps with 2000 atoms Performance: 10.294 ns/day, 2.331 hours/ns, 119.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2632 | 8.2632 | 8.2632 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031604 | 0.031604 | 0.031604 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.085798 | 0.085798 | 0.085798 | 0.0 | 1.02 Other | | 0.01241 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137321 ave 137321 max 137321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137321 Ave neighs/atom = 68.6605 Neighbor list builds = 0 Dangerous builds = 0 if "${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