# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.16519995033741*${_u_distance} variable latticeconst_converted equal 3.16519995033741*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16519995033741 Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.011276 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*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' W pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31710.5263471754 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5263471754/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5263471754/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5263471754/(1*1*${_u_distance}) variable V0_metal equal 31710.5263471754/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31710.5263471754*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31710.5263471754 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 9 9 9 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) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15649.655 -15649.655 -15725.403 -15725.403 293.15 293.15 31710.526 31710.526 2551.4656 2551.4656 1000 -15571.16 -15571.16 -15651.502 -15651.502 310.93109 310.93109 31797.591 31797.591 -2338.9528 -2338.9528 Loop time of 13.1835 on 1 procs for 1000 steps with 2000 atoms Performance: 6.554 ns/day, 3.662 hours/ns, 75.853 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.795 | 12.795 | 12.795 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0525 | 0.0525 | 0.0525 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30437 | 0.30437 | 0.30437 | 0.0 | 2.31 Other | | 0.03123 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15571.16 -15571.16 -15651.502 -15651.502 310.93109 310.93109 31797.591 31797.591 -2338.9528 -2338.9528 2000 -15572.216 -15572.216 -15646.17 -15646.17 286.20812 286.20812 31776.462 31776.462 -544.53794 -544.53794 Loop time of 13.4611 on 1 procs for 1000 steps with 2000 atoms Performance: 6.418 ns/day, 3.739 hours/ns, 74.288 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.241 | 13.241 | 13.241 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 0.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14307 | 0.14307 | 0.14307 | 0.0 | 1.06 Other | | 0.05265 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15572.216 -15572.216 -15646.17 -15646.17 286.20812 286.20812 31776.462 31776.462 -544.53794 -544.53794 3000 -15573.347 -15573.347 -15647.494 -15647.494 286.95614 286.95614 31745.039 31745.039 2290.8149 2290.8149 Loop time of 13.4407 on 1 procs for 1000 steps with 2000 atoms Performance: 6.428 ns/day, 3.734 hours/ns, 74.401 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.148 | 13.148 | 13.148 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044717 | 0.044717 | 0.044717 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20442 | 0.20442 | 0.20442 | 0.0 | 1.52 Other | | 0.04353 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15573.347 -15573.347 -15647.494 -15647.494 286.95614 286.95614 31745.039 31745.039 2290.8149 2290.8149 4000 -15572.649 -15572.649 -15645.87 -15645.87 283.37265 283.37265 31794.19 31794.19 -2314.6671 -2314.6671 Loop time of 13.3051 on 1 procs for 1000 steps with 2000 atoms Performance: 6.494 ns/day, 3.696 hours/ns, 75.159 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.02 | 13.02 | 13.02 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063127 | 0.063127 | 0.063127 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21015 | 0.21015 | 0.21015 | 0.0 | 1.58 Other | | 0.01135 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15572.649 -15572.649 -15645.87 -15645.87 283.37265 283.37265 31794.19 31794.19 -2314.6671 -2314.6671 5000 -15572.315 -15572.315 -15649.59 -15649.59 299.06154 299.06154 31776.476 31776.476 -235.8097 -235.8097 Loop time of 13.474 on 1 procs for 1000 steps with 2000 atoms Performance: 6.412 ns/day, 3.743 hours/ns, 74.217 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.32 | 13.32 | 13.32 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039107 | 0.039107 | 0.039107 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10373 | 0.10373 | 0.10373 | 0.0 | 0.77 Other | | 0.01137 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.402736789366, Press = 36.8177702799217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15572.315 -15572.315 -15649.59 -15649.59 299.06154 299.06154 31776.476 31776.476 -235.8097 -235.8097 6000 -15569.586 -15569.586 -15647.313 -15647.313 300.81319 300.81319 31820.565 31820.565 -4500.0842 -4500.0842 Loop time of 13.5704 on 1 procs for 1000 steps with 2000 atoms Performance: 6.367 ns/day, 3.770 hours/ns, 73.690 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.279 | 13.279 | 13.279 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25519 | 0.25519 | 0.25519 | 0.0 | 1.88 Other | | 0.01141 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.58193486819, Press = 21.2995584403501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15569.586 -15569.586 -15647.313 -15647.313 300.81319 300.81319 31820.565 31820.565 -4500.0842 -4500.0842 7000 -15572.298 -15572.298 -15647.583 -15647.583 291.35952 291.35952 31762.553 31762.553 1460.367 1460.367 Loop time of 13.3932 on 1 procs for 1000 steps with 2000 atoms Performance: 6.451 ns/day, 3.720 hours/ns, 74.665 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.127 | 13.127 | 13.127 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057545 | 0.057545 | 0.057545 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17736 | 0.17736 | 0.17736 | 0.0 | 1.32 Other | | 0.03134 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111986 ave 111986 max 111986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111986 Ave neighs/atom = 55.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.970544426574, Press = 10.7616943694193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15572.298 -15572.298 -15647.583 -15647.583 291.35952 291.35952 31762.553 31762.553 1460.367 1460.367 8000 -15576.002 -15576.002 -15648.986 -15648.986 282.45673 282.45673 31743.969 31743.969 2646.9835 2646.9835 Loop time of 13.3128 on 1 procs for 1000 steps with 2000 atoms Performance: 6.490 ns/day, 3.698 hours/ns, 75.116 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.019 | 13.019 | 13.019 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085817 | 0.085817 | 0.085817 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17651 | 0.17651 | 0.17651 | 0.0 | 1.33 Other | | 0.03111 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.555744172446, Press = 13.8020968560172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15576.002 -15576.002 -15648.986 -15648.986 282.45673 282.45673 31743.969 31743.969 2646.9835 2646.9835 9000 -15572.213 -15572.213 -15644.668 -15644.668 280.41026 280.41026 31784.515 31784.515 -744.7451 -744.7451 Loop time of 13.4249 on 1 procs for 1000 steps with 2000 atoms Performance: 6.436 ns/day, 3.729 hours/ns, 74.488 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.093 | 13.093 | 13.093 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045117 | 0.045117 | 0.045117 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25587 | 0.25587 | 0.25587 | 0.0 | 1.91 Other | | 0.03122 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868043568171, Press = -4.74324741602841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15572.213 -15572.213 -15644.668 -15644.668 280.41026 280.41026 31784.515 31784.515 -744.7451 -744.7451 10000 -15573.372 -15573.372 -15647.628 -15647.628 287.38005 287.38005 31760.858 31760.858 1186.4427 1186.4427 Loop time of 13.4794 on 1 procs for 1000 steps with 2000 atoms Performance: 6.410 ns/day, 3.744 hours/ns, 74.187 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.232 | 13.232 | 13.232 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044839 | 0.044839 | 0.044839 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19095 | 0.19095 | 0.19095 | 0.0 | 1.42 Other | | 0.01118 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133112043644, Press = -0.246320548449975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15573.372 -15573.372 -15647.628 -15647.628 287.38005 287.38005 31760.858 31760.858 1186.4427 1186.4427 11000 -15570.02 -15570.02 -15646.11 -15646.11 294.47711 294.47711 31775.306 31775.306 -96.400562 -96.400562 Loop time of 13.3665 on 1 procs for 1000 steps with 2000 atoms Performance: 6.464 ns/day, 3.713 hours/ns, 74.814 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.097 | 13.097 | 13.097 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069786 | 0.069786 | 0.069786 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14824 | 0.14824 | 0.14824 | 0.0 | 1.11 Other | | 0.05118 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.545376498392, Press = -1.27114188941519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15570.02 -15570.02 -15646.11 -15646.11 294.47711 294.47711 31775.306 31775.306 -96.400562 -96.400562 12000 -15569.38 -15569.38 -15645.422 -15645.422 294.29225 294.29225 31789.03 31789.03 -1263.9311 -1263.9311 Loop time of 13.5248 on 1 procs for 1000 steps with 2000 atoms Performance: 6.388 ns/day, 3.757 hours/ns, 73.938 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.311 | 13.311 | 13.311 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024523 | 0.024523 | 0.024523 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17801 | 0.17801 | 0.17801 | 0.0 | 1.32 Other | | 0.01115 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529781676336, Press = -3.21564387700244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15569.38 -15569.38 -15645.422 -15645.422 294.29225 294.29225 31789.03 31789.03 -1263.9311 -1263.9311 13000 -15572.857 -15572.857 -15647.991 -15647.991 290.77395 290.77395 31763.748 31763.748 640.87222 640.87222 Loop time of 13.6183 on 1 procs for 1000 steps with 2000 atoms Performance: 6.344 ns/day, 3.783 hours/ns, 73.430 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.317 | 13.317 | 13.317 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082605 | 0.082605 | 0.082605 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18681 | 0.18681 | 0.18681 | 0.0 | 1.37 Other | | 0.03145 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111990 ave 111990 max 111990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111990 Ave neighs/atom = 55.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.776625891015, Press = 1.17463385669505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15572.857 -15572.857 -15647.991 -15647.991 290.77395 290.77395 31763.748 31763.748 640.87222 640.87222 14000 -15568.922 -15568.922 -15646.243 -15646.243 299.23885 299.23885 31769.907 31769.907 325.95457 325.95457 Loop time of 13.5346 on 1 procs for 1000 steps with 2000 atoms Performance: 6.384 ns/day, 3.760 hours/ns, 73.885 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.27 | 13.27 | 13.27 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089847 | 0.089847 | 0.089847 | 0.0 | 0.66 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14431 | 0.14431 | 0.14431 | 0.0 | 1.07 Other | | 0.03017 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.900559475405, Press = 3.3238485761291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15568.922 -15568.922 -15646.243 -15646.243 299.23885 299.23885 31769.907 31769.907 325.95457 325.95457 15000 -15572.679 -15572.679 -15648.488 -15648.488 293.38846 293.38846 31789.343 31789.343 -2172.6457 -2172.6457 Loop time of 13.5564 on 1 procs for 1000 steps with 2000 atoms Performance: 6.373 ns/day, 3.766 hours/ns, 73.766 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.382 | 13.382 | 13.382 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02471 | 0.02471 | 0.02471 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13878 | 0.13878 | 0.13878 | 0.0 | 1.02 Other | | 0.01124 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.843512577455, Press = -3.6841961928919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15572.679 -15572.679 -15648.488 -15648.488 293.38846 293.38846 31789.343 31789.343 -2172.6457 -2172.6457 16000 -15572.82 -15572.82 -15647.518 -15647.518 289.09097 289.09097 31791.8 31791.8 -1689.6475 -1689.6475 Loop time of 13.6058 on 1 procs for 1000 steps with 2000 atoms Performance: 6.350 ns/day, 3.779 hours/ns, 73.498 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.383 | 13.383 | 13.383 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044788 | 0.044788 | 0.044788 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16609 | 0.16609 | 0.16609 | 0.0 | 1.22 Other | | 0.01139 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.855719830812, Press = 2.49445938579574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15572.82 -15572.82 -15647.518 -15647.518 289.09097 289.09097 31791.8 31791.8 -1689.6475 -1689.6475 17000 -15575.615 -15575.615 -15649.391 -15649.391 285.52262 285.52262 31758.642 31758.642 904.89611 904.89611 Loop time of 13.5584 on 1 procs for 1000 steps with 2000 atoms Performance: 6.372 ns/day, 3.766 hours/ns, 73.755 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.313 | 13.313 | 13.313 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04442 | 0.04442 | 0.04442 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1401 | 0.1401 | 0.1401 | 0.0 | 1.03 Other | | 0.06062 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.898945696619, Press = 5.62458002221634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15575.615 -15575.615 -15649.391 -15649.391 285.52262 285.52262 31758.642 31758.642 904.89611 904.89611 18000 -15571.442 -15571.442 -15646.992 -15646.992 292.38532 292.38532 31752.914 31752.914 1832.2198 1832.2198 Loop time of 13.368 on 1 procs for 1000 steps with 2000 atoms Performance: 6.463 ns/day, 3.713 hours/ns, 74.806 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.188 | 13.188 | 13.188 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025146 | 0.025146 | 0.025146 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13666 | 0.13666 | 0.13666 | 0.0 | 1.02 Other | | 0.01813 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.678199386509, Press = 0.664663065852167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15571.442 -15571.442 -15646.992 -15646.992 292.38532 292.38532 31752.914 31752.914 1832.2198 1832.2198 19000 -15575.965 -15575.965 -15649.043 -15649.043 282.81863 282.81863 31767.465 31767.465 20.793417 20.793417 Loop time of 13.3143 on 1 procs for 1000 steps with 2000 atoms Performance: 6.489 ns/day, 3.698 hours/ns, 75.107 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.104 | 13.104 | 13.104 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024846 | 0.024846 | 0.024846 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17361 | 0.17361 | 0.17361 | 0.0 | 1.30 Other | | 0.01146 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.511944172723, Press = -2.22710132768696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15575.965 -15575.965 -15649.043 -15649.043 282.81863 282.81863 31767.465 31767.465 20.793417 20.793417 20000 -15571.281 -15571.281 -15646.516 -15646.516 291.16624 291.16624 31788.619 31788.619 -1861.4495 -1861.4495 Loop time of 13.4036 on 1 procs for 1000 steps with 2000 atoms Performance: 6.446 ns/day, 3.723 hours/ns, 74.607 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.152 | 13.152 | 13.152 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024808 | 0.024808 | 0.024808 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19561 | 0.19561 | 0.19561 | 0.0 | 1.46 Other | | 0.03141 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327655316646, Press = 0.852257254686775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15571.281 -15571.281 -15646.516 -15646.516 291.16624 291.16624 31788.619 31788.619 -1861.4495 -1861.4495 21000 -15572.95 -15572.95 -15648.262 -15648.262 291.46837 291.46837 31763.512 31763.512 758.55336 758.55336 Loop time of 13.5203 on 1 procs for 1000 steps with 2000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.963 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.299 | 13.299 | 13.299 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0246 | 0.0246 | 0.0246 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18513 | 0.18513 | 0.18513 | 0.0 | 1.37 Other | | 0.01119 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.354750284742, Press = 0.0032197219176009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15572.95 -15572.95 -15648.262 -15648.262 291.46837 291.46837 31763.512 31763.512 758.55336 758.55336 22000 -15568.896 -15568.896 -15644.967 -15644.967 294.40498 294.40498 31805.677 31805.677 -3161.4435 -3161.4435 Loop time of 13.3286 on 1 procs for 1000 steps with 2000 atoms Performance: 6.482 ns/day, 3.702 hours/ns, 75.027 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.126 | 13.126 | 13.126 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044599 | 0.044599 | 0.044599 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14677 | 0.14677 | 0.14677 | 0.0 | 1.10 Other | | 0.01152 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.379230769751, Press = -0.58104770020304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15568.896 -15568.896 -15644.967 -15644.967 294.40498 294.40498 31805.677 31805.677 -3161.4435 -3161.4435 23000 -15572.474 -15572.474 -15649.454 -15649.454 297.92194 297.92194 31775.759 31775.759 -218.26739 -218.26739 Loop time of 13.4155 on 1 procs for 1000 steps with 2000 atoms Performance: 6.440 ns/day, 3.727 hours/ns, 74.540 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.124 | 13.124 | 13.124 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044816 | 0.044816 | 0.044816 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23561 | 0.23561 | 0.23561 | 0.0 | 1.76 Other | | 0.01127 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.441726627112, Press = 1.87664965491946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15572.474 -15572.474 -15649.454 -15649.454 297.92194 297.92194 31775.759 31775.759 -218.26739 -218.26739 24000 -15568.879 -15568.879 -15647.522 -15647.522 304.35598 304.35598 31758.168 31758.168 1337.6858 1337.6858 Loop time of 13.3656 on 1 procs for 1000 steps with 2000 atoms Performance: 6.464 ns/day, 3.713 hours/ns, 74.819 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.141 | 13.141 | 13.141 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069004 | 0.069004 | 0.069004 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14388 | 0.14388 | 0.14388 | 0.0 | 1.08 Other | | 0.0114 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.469170644687, Press = -1.56809148128038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15568.879 -15568.879 -15647.522 -15647.522 304.35598 304.35598 31758.168 31758.168 1337.6858 1337.6858 25000 -15573.426 -15573.426 -15648.458 -15648.458 290.38213 290.38213 31790.327 31790.327 -2203.5231 -2203.5231 Loop time of 13.4089 on 1 procs for 1000 steps with 2000 atoms Performance: 6.443 ns/day, 3.725 hours/ns, 74.577 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.191 | 13.191 | 13.191 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024562 | 0.024562 | 0.024562 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1617 | 0.1617 | 0.1617 | 0.0 | 1.21 Other | | 0.0311 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.571426066644, Press = 0.622672347412406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15573.426 -15573.426 -15648.458 -15648.458 290.38213 290.38213 31790.327 31790.327 -2203.5231 -2203.5231 26000 -15570.841 -15570.841 -15645.336 -15645.336 288.30471 288.30471 31760.768 31760.768 1305.1391 1305.1391 Loop time of 10.4146 on 1 procs for 1000 steps with 2000 atoms Performance: 8.296 ns/day, 2.893 hours/ns, 96.019 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.249 | 10.249 | 10.249 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024581 | 0.024581 | 0.024581 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12946 | 0.12946 | 0.12946 | 0.0 | 1.24 Other | | 0.01115 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.585739544873, Press = -0.201506780213584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15570.841 -15570.841 -15645.336 -15645.336 288.30471 288.30471 31760.768 31760.768 1305.1391 1305.1391 27000 -15572.815 -15572.815 -15647.595 -15647.595 289.40965 289.40965 31768.164 31768.164 424.80263 424.80263 Loop time of 11.78 on 1 procs for 1000 steps with 2000 atoms Performance: 7.334 ns/day, 3.272 hours/ns, 84.889 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.546 | 11.546 | 11.546 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040243 | 0.040243 | 0.040243 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18296 | 0.18296 | 0.18296 | 0.0 | 1.55 Other | | 0.01107 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.596002981901, Press = -1.885623000228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15572.815 -15572.815 -15647.595 -15647.595 289.40965 289.40965 31768.164 31768.164 424.80263 424.80263 28000 -15572.824 -15572.824 -15648.118 -15648.118 291.39371 291.39371 31792.802 31792.802 -2258.0147 -2258.0147 Loop time of 12.5271 on 1 procs for 1000 steps with 2000 atoms Performance: 6.897 ns/day, 3.480 hours/ns, 79.827 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.304 | 12.304 | 12.304 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18768 | 0.18768 | 0.18768 | 0.0 | 1.50 Other | | 0.01142 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.615064791868, Press = -0.374811327027571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15572.824 -15572.824 -15648.118 -15648.118 291.39371 291.39371 31792.802 31792.802 -2258.0147 -2258.0147 29000 -15574.745 -15574.745 -15649.341 -15649.341 288.69416 288.69416 31769.732 31769.732 348.31764 348.31764 Loop time of 13.3023 on 1 procs for 1000 steps with 2000 atoms Performance: 6.495 ns/day, 3.695 hours/ns, 75.175 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.039 | 13.039 | 13.039 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024859 | 0.024859 | 0.024859 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20699 | 0.20699 | 0.20699 | 0.0 | 1.56 Other | | 0.03115 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.67404617422, Press = 0.908964957062355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15574.745 -15574.745 -15649.341 -15649.341 288.69416 288.69416 31769.732 31769.732 348.31764 348.31764 30000 -15568.615 -15568.615 -15646.384 -15646.384 300.9741 300.9741 31779.972 31779.972 -770.75008 -770.75008 Loop time of 12.8518 on 1 procs for 1000 steps with 2000 atoms Performance: 6.723 ns/day, 3.570 hours/ns, 77.810 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.689 | 12.689 | 12.689 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024489 | 0.024489 | 0.024489 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.99 Other | | 0.0111 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.681096628647, Press = -0.550138450857873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15568.615 -15568.615 -15646.384 -15646.384 300.9741 300.9741 31779.972 31779.972 -770.75008 -770.75008 31000 -15572.293 -15572.293 -15648 -15648 292.99284 292.99284 31767.863 31767.863 435.36675 435.36675 Loop time of 11.2172 on 1 procs for 1000 steps with 2000 atoms Performance: 7.702 ns/day, 3.116 hours/ns, 89.149 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.006 | 11.006 | 11.006 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042294 | 0.042294 | 0.042294 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15754 | 0.15754 | 0.15754 | 0.0 | 1.40 Other | | 0.01113 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.737310994689, Press = 1.13510014901846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15572.293 -15572.293 -15648 -15648 292.99284 292.99284 31767.863 31767.863 435.36675 435.36675 32000 -15574.508 -15574.508 -15649.252 -15649.252 289.2677 289.2677 31789.14 31789.14 -1693.5777 -1693.5777 Loop time of 12.411 on 1 procs for 1000 steps with 2000 atoms Performance: 6.962 ns/day, 3.447 hours/ns, 80.574 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.207 | 12.207 | 12.207 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024469 | 0.024469 | 0.024469 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16839 | 0.16839 | 0.16839 | 0.0 | 1.36 Other | | 0.01119 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.63747254913, Press = -0.16991158490185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15574.508 -15574.508 -15649.252 -15649.252 289.2677 289.2677 31789.14 31789.14 -1693.5777 -1693.5777 33000 -15570.85 -15570.85 -15647.899 -15647.899 298.18773 298.18773 31770.835 31770.835 662.81275 662.81275 Loop time of 11.8133 on 1 procs for 1000 steps with 2000 atoms Performance: 7.314 ns/day, 3.281 hours/ns, 84.651 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.649 | 11.649 | 11.649 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024833 | 0.024833 | 0.024833 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12818 | 0.12818 | 0.12818 | 0.0 | 1.09 Other | | 0.01114 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.577504658327, Press = -0.0107133673332046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15570.85 -15570.85 -15647.899 -15647.899 298.18773 298.18773 31770.835 31770.835 662.81275 662.81275 34000 -15572.74 -15572.74 -15648.348 -15648.348 292.61146 292.61146 31794.999 31794.999 -1758.6174 -1758.6174 Loop time of 10.7052 on 1 procs for 1000 steps with 2000 atoms Performance: 8.071 ns/day, 2.974 hours/ns, 93.413 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.53 | 10.53 | 10.53 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02492 | 0.02492 | 0.02492 | 0.0 | 0.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13896 | 0.13896 | 0.13896 | 0.0 | 1.30 Other | | 0.01118 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.541433343228, Press = 0.738348603872303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15572.74 -15572.74 -15648.348 -15648.348 292.61146 292.61146 31794.999 31794.999 -1758.6174 -1758.6174 35000 -15568.618 -15568.618 -15645.566 -15645.566 297.79944 297.79944 31746.841 31746.841 2542.648 2542.648 Loop time of 11.859 on 1 procs for 1000 steps with 2000 atoms Performance: 7.286 ns/day, 3.294 hours/ns, 84.324 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.676 | 11.676 | 11.676 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064243 | 0.064243 | 0.064243 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10766 | 0.10766 | 0.10766 | 0.0 | 0.91 Other | | 0.01098 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.574944783478, Press = 1.27991733843187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15568.618 -15568.618 -15645.566 -15645.566 297.79944 297.79944 31746.841 31746.841 2542.648 2542.648 36000 -15575.209 -15575.209 -15651.614 -15651.614 295.69486 295.69486 31760.038 31760.038 1051.1667 1051.1667 Loop time of 11.9186 on 1 procs for 1000 steps with 2000 atoms Performance: 7.249 ns/day, 3.311 hours/ns, 83.902 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.727 | 11.727 | 11.727 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024383 | 0.024383 | 0.024383 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1563 | 0.1563 | 0.1563 | 0.0 | 1.31 Other | | 0.01121 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.634062620878, Press = -0.639080783040475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15575.209 -15575.209 -15651.614 -15651.614 295.69486 295.69486 31760.038 31760.038 1051.1667 1051.1667 37000 -15571.384 -15571.384 -15646.828 -15646.828 291.9749 291.9749 31799.667 31799.667 -2978.6205 -2978.6205 Loop time of 12.571 on 1 procs for 1000 steps with 2000 atoms Performance: 6.873 ns/day, 3.492 hours/ns, 79.548 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.327 | 12.327 | 12.327 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044549 | 0.044549 | 0.044549 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14796 | 0.14796 | 0.14796 | 0.0 | 1.18 Other | | 0.05117 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.590009994216, Press = 0.192912308557687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15571.384 -15571.384 -15646.828 -15646.828 291.9749 291.9749 31799.667 31799.667 -2978.6205 -2978.6205 38000 -15574.971 -15574.971 -15648.009 -15648.009 282.66509 282.66509 31755.65 31755.65 1093.2723 1093.2723 Loop time of 11.0909 on 1 procs for 1000 steps with 2000 atoms Performance: 7.790 ns/day, 3.081 hours/ns, 90.164 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.927 | 10.927 | 10.927 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024322 | 0.024322 | 0.024322 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12801 | 0.12801 | 0.12801 | 0.0 | 1.15 Other | | 0.01109 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.527605218327, Press = 0.592013033194691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15574.971 -15574.971 -15648.009 -15648.009 282.66509 282.66509 31755.65 31755.65 1093.2723 1093.2723 39000 -15570.266 -15570.266 -15644.629 -15644.629 287.79385 287.79385 31746.383 31746.383 2624.2342 2624.2342 Loop time of 9.89521 on 1 procs for 1000 steps with 2000 atoms Performance: 8.731 ns/day, 2.749 hours/ns, 101.059 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7516 | 9.7516 | 9.7516 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044605 | 0.044605 | 0.044605 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087764 | 0.087764 | 0.087764 | 0.0 | 0.89 Other | | 0.01118 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.506426732633, Press = -0.293118041834712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15570.266 -15570.266 -15644.629 -15644.629 287.79385 287.79385 31746.383 31746.383 2624.2342 2624.2342 40000 -15572.209 -15572.209 -15648.269 -15648.269 294.35806 294.35806 31794.157 31794.157 -2518.2528 -2518.2528 Loop time of 10.9794 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.080 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.716 | 10.716 | 10.716 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06417 | 0.06417 | 0.06417 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18823 | 0.18823 | 0.18823 | 0.0 | 1.71 Other | | 0.01098 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.494050492556, Press = -0.582495521479453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15572.209 -15572.209 -15648.269 -15648.269 294.35806 294.35806 31794.157 31794.157 -2518.2528 -2518.2528 41000 -15571.939 -15571.939 -15647.733 -15647.733 293.33045 293.33045 31784.4 31784.4 -1532.6109 -1532.6109 Loop time of 9.868 on 1 procs for 1000 steps with 2000 atoms Performance: 8.756 ns/day, 2.741 hours/ns, 101.338 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7257 | 9.7257 | 9.7257 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024326 | 0.024326 | 0.024326 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10688 | 0.10688 | 0.10688 | 0.0 | 1.08 Other | | 0.01102 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.457359537454, Press = 0.505489072009781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15571.939 -15571.939 -15647.733 -15647.733 293.33045 293.33045 31784.4 31784.4 -1532.6109 -1532.6109 42000 -15573.235 -15573.235 -15648.708 -15648.708 292.08494 292.08494 31746.814 31746.814 2100.5256 2100.5256 Loop time of 11.3372 on 1 procs for 1000 steps with 2000 atoms Performance: 7.621 ns/day, 3.149 hours/ns, 88.205 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.095 | 11.095 | 11.095 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064422 | 0.064422 | 0.064422 | 0.0 | 0.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16707 | 0.16707 | 0.16707 | 0.0 | 1.47 Other | | 0.01111 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43799654924, Press = 0.210735863289306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15573.235 -15573.235 -15648.708 -15648.708 292.08494 292.08494 31746.814 31746.814 2100.5256 2100.5256 43000 -15570.854 -15570.854 -15646.979 -15646.979 294.61157 294.61157 31763.313 31763.313 1601.1467 1601.1467 Loop time of 12.4702 on 1 procs for 1000 steps with 2000 atoms Performance: 6.929 ns/day, 3.464 hours/ns, 80.191 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.286 | 12.286 | 12.286 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064755 | 0.064755 | 0.064755 | 0.0 | 0.52 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.108 | 0.108 | 0.108 | 0.0 | 0.87 Other | | 0.01106 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.417959959679, Press = -1.16834531107281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15570.854 -15570.854 -15646.979 -15646.979 294.61157 294.61157 31763.313 31763.313 1601.1467 1601.1467 44000 -15572.706 -15572.706 -15648.639 -15648.639 293.87014 293.87014 31798.041 31798.041 -2220.8473 -2220.8473 Loop time of 11.4991 on 1 procs for 1000 steps with 2000 atoms Performance: 7.514 ns/day, 3.194 hours/ns, 86.963 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.296 | 11.296 | 11.296 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044376 | 0.044376 | 0.044376 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12763 | 0.12763 | 0.12763 | 0.0 | 1.11 Other | | 0.03118 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.42065641897, Press = -0.0906343718527723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15572.706 -15572.706 -15648.639 -15648.639 293.87014 293.87014 31798.041 31798.041 -2220.8473 -2220.8473 45000 -15568.757 -15568.757 -15646.478 -15646.478 300.78927 300.78927 31777.352 31777.352 -277.57115 -277.57115 Loop time of 12.5569 on 1 procs for 1000 steps with 2000 atoms Performance: 6.881 ns/day, 3.488 hours/ns, 79.637 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.275 | 12.275 | 12.275 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084226 | 0.084226 | 0.084226 | 0.0 | 0.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18718 | 0.18718 | 0.18718 | 0.0 | 1.49 Other | | 0.01097 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.487504607414, Press = -0.375853707904838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15568.757 -15568.757 -15646.478 -15646.478 300.78927 300.78927 31777.352 31777.352 -277.57115 -277.57115 46000 -15572.407 -15572.407 -15647.643 -15647.643 291.1709 291.1709 31745.932 31745.932 2755.5492 2755.5492 Loop time of 13.5728 on 1 procs for 1000 steps with 2000 atoms Performance: 6.366 ns/day, 3.770 hours/ns, 73.677 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.349 | 13.349 | 13.349 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024207 | 0.024207 | 0.024207 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14844 | 0.14844 | 0.14844 | 0.0 | 1.09 Other | | 0.05112 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.514232770536, Press = -0.268101196571572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15572.407 -15572.407 -15647.643 -15647.643 291.1709 291.1709 31745.932 31745.932 2755.5492 2755.5492 47000 -15566.753 -15566.753 -15643.755 -15643.755 298.00655 298.00655 31807.084 31807.084 -2964.8129 -2964.8129 Loop time of 13.4001 on 1 procs for 1000 steps with 2000 atoms Performance: 6.448 ns/day, 3.722 hours/ns, 74.626 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.194 | 13.194 | 13.194 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026988 | 0.026988 | 0.026988 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16841 | 0.16841 | 0.16841 | 0.0 | 1.26 Other | | 0.01097 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.561403135359, Press = -0.567464660663984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15566.753 -15566.753 -15643.755 -15643.755 298.00655 298.00655 31807.084 31807.084 -2964.8129 -2964.8129 48000 -15572.27 -15572.27 -15648.447 -15648.447 294.81271 294.81271 31767.009 31767.009 523.49762 523.49762 Loop time of 13.9287 on 1 procs for 1000 steps with 2000 atoms Performance: 6.203 ns/day, 3.869 hours/ns, 71.794 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.655 | 13.655 | 13.655 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094481 | 0.094481 | 0.094481 | 0.0 | 0.68 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14791 | 0.14791 | 0.14791 | 0.0 | 1.06 Other | | 0.0309 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.5835549854, Press = 0.117422668276846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15572.27 -15572.27 -15648.447 -15648.447 294.81271 294.81271 31767.009 31767.009 523.49762 523.49762 49000 -15572.143 -15572.143 -15648.708 -15648.708 296.31312 296.31312 31788.188 31788.188 -1148.1296 -1148.1296 Loop time of 13.732 on 1 procs for 1000 steps with 2000 atoms Performance: 6.292 ns/day, 3.814 hours/ns, 72.823 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.499 | 13.499 | 13.499 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023933 | 0.023933 | 0.023933 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15766 | 0.15766 | 0.15766 | 0.0 | 1.15 Other | | 0.05113 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.593713010904, Press = 0.432509915523808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15572.143 -15572.143 -15648.708 -15648.708 296.31312 296.31312 31788.188 31788.188 -1148.1296 -1148.1296 50000 -15567.288 -15567.288 -15648.35 -15648.35 313.71776 313.71776 31752.136 31752.136 1974.9266 1974.9266 Loop time of 14.1225 on 1 procs for 1000 steps with 2000 atoms Performance: 6.118 ns/day, 3.923 hours/ns, 70.809 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.939 | 13.939 | 13.939 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064234 | 0.064234 | 0.064234 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.77 Other | | 0.01092 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.615405013412, Press = -0.984374002315047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15567.288 -15567.288 -15648.35 -15648.35 313.71776 313.71776 31752.136 31752.136 1974.9266 1974.9266 51000 -15573.316 -15573.316 -15649.471 -15649.471 294.72931 294.72931 31780.114 31780.114 -720.34672 -720.34672 Loop time of 13.2257 on 1 procs for 1000 steps with 2000 atoms Performance: 6.533 ns/day, 3.674 hours/ns, 75.611 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.891 | 12.891 | 12.891 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064353 | 0.064353 | 0.064353 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25874 | 0.25874 | 0.25874 | 0.0 | 1.96 Other | | 0.01126 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.633138257485, Press = 0.076488783805546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15573.316 -15573.316 -15649.471 -15649.471 294.72931 294.72931 31780.114 31780.114 -720.34672 -720.34672 52000 -15572.817 -15572.817 -15649.26 -15649.26 295.84015 295.84015 31791.275 31791.275 -1641.2899 -1641.2899 Loop time of 12.9366 on 1 procs for 1000 steps with 2000 atoms Performance: 6.679 ns/day, 3.593 hours/ns, 77.300 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.671 | 12.671 | 12.671 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044037 | 0.044037 | 0.044037 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19088 | 0.19088 | 0.19088 | 0.0 | 1.48 Other | | 0.03106 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.648593238996, Press = -0.0564186002176021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15572.817 -15572.817 -15649.26 -15649.26 295.84015 295.84015 31791.275 31791.275 -1641.2899 -1641.2899 53000 -15571.632 -15571.632 -15649.781 -15649.781 302.44576 302.44576 31765.286 31765.286 1347.8861 1347.8861 Loop time of 13.0382 on 1 procs for 1000 steps with 2000 atoms Performance: 6.627 ns/day, 3.622 hours/ns, 76.698 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.813 | 12.813 | 12.813 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044943 | 0.044943 | 0.044943 | 0.0 | 0.34 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16887 | 0.16887 | 0.16887 | 0.0 | 1.30 Other | | 0.011 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.678969650848, Press = 0.980518591379528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15571.632 -15571.632 -15649.781 -15649.781 302.44576 302.44576 31765.286 31765.286 1347.8861 1347.8861 54000 -15572.558 -15572.558 -15648.997 -15648.997 295.82579 295.82579 31760.306 31760.306 1305.4862 1305.4862 Loop time of 13.088 on 1 procs for 1000 steps with 2000 atoms Performance: 6.601 ns/day, 3.636 hours/ns, 76.406 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.874 | 12.874 | 12.874 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024203 | 0.024203 | 0.024203 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16874 | 0.16874 | 0.16874 | 0.0 | 1.29 Other | | 0.02096 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.640840602416, Press = 0.0549965883548946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15572.558 -15572.558 -15648.997 -15648.997 295.82579 295.82579 31760.306 31760.306 1305.4862 1305.4862 55000 -15568.61 -15568.61 -15645.515 -15645.515 297.62914 297.62914 31797.058 31797.058 -1855.6669 -1855.6669 Loop time of 13.0728 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.631 hours/ns, 76.495 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.889 | 12.889 | 12.889 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044092 | 0.044092 | 0.044092 | 0.0 | 0.34 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.98 Other | | 0.011 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.676975540871, Press = 0.447201979424351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15568.61 -15568.61 -15645.515 -15645.515 297.62914 297.62914 31797.058 31797.058 -1855.6669 -1855.6669 56000 -15573.184 -15573.184 -15647.194 -15647.194 286.42558 286.42558 31718.826 31718.826 5542.906 5542.906 Loop time of 13.0125 on 1 procs for 1000 steps with 2000 atoms Performance: 6.640 ns/day, 3.615 hours/ns, 76.849 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.709 | 12.709 | 12.709 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084034 | 0.084034 | 0.084034 | 0.0 | 0.65 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.18836 | 0.18836 | 0.18836 | 0.0 | 1.45 Other | | 0.03104 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111986 ave 111986 max 111986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111986 Ave neighs/atom = 55.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.703293019088, Press = 0.846108669233941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15573.184 -15573.184 -15647.194 -15647.194 286.42558 286.42558 31718.826 31718.826 5542.906 5542.906 57000 -15570.407 -15570.407 -15646.414 -15646.414 294.15734 294.15734 31795.69 31795.69 -2242.3662 -2242.3662 Loop time of 12.9439 on 1 procs for 1000 steps with 2000 atoms Performance: 6.675 ns/day, 3.596 hours/ns, 77.257 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.661 | 12.661 | 12.661 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043948 | 0.043948 | 0.043948 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16793 | 0.16793 | 0.16793 | 0.0 | 1.30 Other | | 0.07107 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.715253442023, Press = -0.4016979574945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15570.407 -15570.407 -15646.414 -15646.414 294.15734 294.15734 31795.69 31795.69 -2242.3662 -2242.3662 58000 -15571.767 -15571.767 -15647.723 -15647.723 293.95863 293.95863 31772.364 31772.364 -86.894449 -86.894449 Loop time of 13.0961 on 1 procs for 1000 steps with 2000 atoms Performance: 6.597 ns/day, 3.638 hours/ns, 76.358 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.863 | 12.863 | 12.863 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043999 | 0.043999 | 0.043999 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15842 | 0.15842 | 0.15842 | 0.0 | 1.21 Other | | 0.03095 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.686543105841, Press = -0.542045585400693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15571.767 -15571.767 -15647.723 -15647.723 293.95863 293.95863 31772.364 31772.364 -86.894449 -86.894449 59000 -15572.586 -15572.586 -15648.206 -15648.206 292.65627 292.65627 31784.239 31784.239 -797.18478 -797.18478 Loop time of 13.077 on 1 procs for 1000 steps with 2000 atoms Performance: 6.607 ns/day, 3.633 hours/ns, 76.470 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.834 | 12.834 | 12.834 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044019 | 0.044019 | 0.044019 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18778 | 0.18778 | 0.18778 | 0.0 | 1.44 Other | | 0.0109 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.682361544388, Press = -0.452676966172931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15572.586 -15572.586 -15648.206 -15648.206 292.65627 292.65627 31784.239 31784.239 -797.18478 -797.18478 60000 -15570.44 -15570.44 -15646.155 -15646.155 293.02708 293.02708 31800.113 31800.113 -2133.1746 -2133.1746 Loop time of 13.0369 on 1 procs for 1000 steps with 2000 atoms Performance: 6.627 ns/day, 3.621 hours/ns, 76.705 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.732 | 12.732 | 12.732 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0641 | 0.0641 | 0.0641 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22926 | 0.22926 | 0.22926 | 0.0 | 1.76 Other | | 0.01115 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.674819973168, Press = 0.143615392542798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15570.44 -15570.44 -15646.155 -15646.155 293.02708 293.02708 31800.113 31800.113 -2133.1746 -2133.1746 61000 -15572.019 -15572.019 -15646.713 -15646.713 289.07565 289.07565 31736.321 31736.321 3931.3493 3931.3493 Loop time of 12.981 on 1 procs for 1000 steps with 2000 atoms Performance: 6.656 ns/day, 3.606 hours/ns, 77.035 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.758 | 12.758 | 12.758 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023957 | 0.023957 | 0.023957 | 0.0 | 0.18 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18821 | 0.18821 | 0.18821 | 0.0 | 1.45 Other | | 0.01103 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.669357621776, Press = 0.479258239297103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15572.019 -15572.019 -15646.713 -15646.713 289.07565 289.07565 31736.321 31736.321 3931.3493 3931.3493 62000 -15573.148 -15573.148 -15647.533 -15647.533 287.87944 287.87944 31776.103 31776.103 -137.76289 -137.76289 Loop time of 12.9602 on 1 procs for 1000 steps with 2000 atoms Performance: 6.667 ns/day, 3.600 hours/ns, 77.159 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.677 | 12.677 | 12.677 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024012 | 0.024012 | 0.024012 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20852 | 0.20852 | 0.20852 | 0.0 | 1.61 Other | | 0.05101 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.614692225839, Press = -0.807123074717456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15573.148 -15573.148 -15647.533 -15647.533 287.87944 287.87944 31776.103 31776.103 -137.76289 -137.76289 63000 -15573.215 -15573.215 -15649.202 -15649.202 294.07785 294.07785 31781.38 31781.38 -837.88821 -837.88821 Loop time of 13.0889 on 1 procs for 1000 steps with 2000 atoms Performance: 6.601 ns/day, 3.636 hours/ns, 76.401 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.785 | 12.785 | 12.785 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10413 | 0.10413 | 0.10413 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18891 | 0.18891 | 0.18891 | 0.0 | 1.44 Other | | 0.01105 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.591860361184, Press = 0.722679444367712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15573.215 -15573.215 -15649.202 -15649.202 294.07785 294.07785 31781.38 31781.38 -837.88821 -837.88821 64000 -15570.11 -15570.11 -15646.449 -15646.449 295.43994 295.43994 31770.389 31770.389 572.35459 572.35459 Loop time of 13.1524 on 1 procs for 1000 steps with 2000 atoms Performance: 6.569 ns/day, 3.653 hours/ns, 76.032 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.888 | 12.888 | 12.888 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024178 | 0.024178 | 0.024178 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22935 | 0.22935 | 0.22935 | 0.0 | 1.74 Other | | 0.01115 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.55604484906, Press = -0.511376024765849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15570.11 -15570.11 -15646.449 -15646.449 295.43994 295.43994 31770.389 31770.389 572.35459 572.35459 65000 -15572.716 -15572.716 -15647.816 -15647.816 290.6456 290.6456 31804.549 31804.549 -2485.671 -2485.671 Loop time of 13.1675 on 1 procs for 1000 steps with 2000 atoms Performance: 6.562 ns/day, 3.658 hours/ns, 75.945 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.004 | 13.004 | 13.004 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044108 | 0.044108 | 0.044108 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10823 | 0.10823 | 0.10823 | 0.0 | 0.82 Other | | 0.01094 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.55724846786, Press = 0.624367896309841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15572.716 -15572.716 -15647.816 -15647.816 290.6456 290.6456 31804.549 31804.549 -2485.671 -2485.671 66000 -15566.936 -15566.936 -15645.359 -15645.359 303.50444 303.50444 31756.038 31756.038 1256.4743 1256.4743 Loop time of 12.5274 on 1 procs for 1000 steps with 2000 atoms Performance: 6.897 ns/day, 3.480 hours/ns, 79.825 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.304 | 12.304 | 12.304 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043699 | 0.043699 | 0.043699 | 0.0 | 0.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16852 | 0.16852 | 0.16852 | 0.0 | 1.35 Other | | 0.01084 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.598706441356, Press = -0.328722156787429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15566.936 -15566.936 -15645.359 -15645.359 303.50444 303.50444 31756.038 31756.038 1256.4743 1256.4743 67000 -15572.471 -15572.471 -15648.869 -15648.869 295.6676 295.6676 31810.17 31810.17 -3666.3259 -3666.3259 Loop time of 12.2231 on 1 procs for 1000 steps with 2000 atoms Performance: 7.069 ns/day, 3.395 hours/ns, 81.812 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12 | 12 | 12 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063494 | 0.063494 | 0.063494 | 0.0 | 0.52 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14871 | 0.14871 | 0.14871 | 0.0 | 1.22 Other | | 0.01088 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.610719159691, Press = 0.0973690839232326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15572.471 -15572.471 -15648.869 -15648.869 295.6676 295.6676 31810.17 31810.17 -3666.3259 -3666.3259 68000 -15574.002 -15574.002 -15649.925 -15649.925 293.82984 293.82984 31771.663 31771.663 -242.79337 -242.79337 Loop time of 12.8675 on 1 procs for 1000 steps with 2000 atoms Performance: 6.715 ns/day, 3.574 hours/ns, 77.715 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.562 | 12.562 | 12.562 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083801 | 0.083801 | 0.083801 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19112 | 0.19112 | 0.19112 | 0.0 | 1.49 Other | | 0.03092 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.601953624637, Press = 0.473297354283704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15574.002 -15574.002 -15649.925 -15649.925 293.82984 293.82984 31771.663 31771.663 -242.79337 -242.79337 69000 -15569.68 -15569.68 -15646.334 -15646.334 296.65934 296.65934 31780.989 31780.989 -736.04716 -736.04716 Loop time of 12.7532 on 1 procs for 1000 steps with 2000 atoms Performance: 6.775 ns/day, 3.543 hours/ns, 78.412 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.448 | 12.448 | 12.448 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083637 | 0.083637 | 0.083637 | 0.0 | 0.66 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19102 | 0.19102 | 0.19102 | 0.0 | 1.50 Other | | 0.03087 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.5879079919, Press = -0.500903288088977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15569.68 -15569.68 -15646.334 -15646.334 296.65934 296.65934 31780.989 31780.989 -736.04716 -736.04716 70000 -15573.414 -15573.414 -15647.308 -15647.308 285.97643 285.97643 31755.202 31755.202 1493.6454 1493.6454 Loop time of 12.8483 on 1 procs for 1000 steps with 2000 atoms Performance: 6.725 ns/day, 3.569 hours/ns, 77.831 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.605 | 12.605 | 12.605 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023587 | 0.023587 | 0.023587 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2092 | 0.2092 | 0.2092 | 0.0 | 1.63 Other | | 0.01093 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.591549085932, Press = 0.197675910868311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -15573.414 -15573.414 -15647.308 -15647.308 285.97643 285.97643 31755.202 31755.202 1493.6454 1493.6454 71000 -15567.247 -15567.247 -15645.736 -15645.736 303.75886 303.75886 31794.551 31794.551 -1631.556 -1631.556 Loop time of 12.9375 on 1 procs for 1000 steps with 2000 atoms Performance: 6.678 ns/day, 3.594 hours/ns, 77.294 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.742 | 12.742 | 12.742 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023719 | 0.023719 | 0.023719 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14072 | 0.14072 | 0.14072 | 0.0 | 1.09 Other | | 0.03086 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.623356944911, Press = -0.626698302762098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -15567.247 -15567.247 -15645.736 -15645.736 303.75886 303.75886 31794.551 31794.551 -1631.556 -1631.556 72000 -15573.719 -15573.719 -15647.814 -15647.814 286.75734 286.75734 31763.3 31763.3 516.24751 516.24751 Loop time of 12.131 on 1 procs for 1000 steps with 2000 atoms Performance: 7.122 ns/day, 3.370 hours/ns, 82.434 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.867 | 11.867 | 11.867 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08375 | 0.08375 | 0.08375 | 0.0 | 0.69 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 1.23 Other | | 0.03101 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.631151840682, Press = 0.367606798457925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -15573.719 -15573.719 -15647.814 -15647.814 286.75734 286.75734 31763.3 31763.3 516.24751 516.24751 73000 -15569.009 -15569.009 -15646.034 -15646.034 298.09268 298.09268 31791.608 31791.608 -1996.2305 -1996.2305 Loop time of 12.8514 on 1 procs for 1000 steps with 2000 atoms Performance: 6.723 ns/day, 3.570 hours/ns, 77.813 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.406 | 12.406 | 12.406 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063984 | 0.063984 | 0.063984 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.37024 | 0.37024 | 0.37024 | 0.0 | 2.88 Other | | 0.01096 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.647238957235, Press = -0.437319683736337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -15569.009 -15569.009 -15646.034 -15646.034 298.09268 298.09268 31791.608 31791.608 -1996.2305 -1996.2305 74000 -15573.532 -15573.532 -15648.15 -15648.15 288.78223 288.78223 31746.096 31746.096 1929.2971 1929.2971 Loop time of 12.2095 on 1 procs for 1000 steps with 2000 atoms Performance: 7.076 ns/day, 3.392 hours/ns, 81.903 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.987 | 11.987 | 11.987 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02349 | 0.02349 | 0.02349 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1485 | 0.1485 | 0.1485 | 0.0 | 1.22 Other | | 0.05085 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.665030799953, Press = 0.558452523196533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -15573.532 -15573.532 -15648.15 -15648.15 288.78223 288.78223 31746.096 31746.096 1929.2971 1929.2971 75000 -15572.562 -15572.562 -15648.062 -15648.062 292.19328 292.19328 31780.093 31780.093 -1201.5903 -1201.5903 Loop time of 12.9571 on 1 procs for 1000 steps with 2000 atoms Performance: 6.668 ns/day, 3.599 hours/ns, 77.178 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.655 | 12.655 | 12.655 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023661 | 0.023661 | 0.023661 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24708 | 0.24708 | 0.24708 | 0.0 | 1.91 Other | | 0.03101 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.675489871616, Press = -0.966172350517457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -15572.562 -15572.562 -15648.062 -15648.062 292.19328 292.19328 31780.093 31780.093 -1201.5903 -1201.5903 76000 -15572.467 -15572.467 -15647.49 -15647.49 290.3449 290.3449 31764.415 31764.415 819.87954 819.87954 Loop time of 13.0758 on 1 procs for 1000 steps with 2000 atoms Performance: 6.608 ns/day, 3.632 hours/ns, 76.477 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.843 | 12.843 | 12.843 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063685 | 0.063685 | 0.063685 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15803 | 0.15803 | 0.15803 | 0.0 | 1.21 Other | | 0.01099 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.625318416444, Press = 1.360781315894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -15572.467 -15572.467 -15647.49 -15647.49 290.3449 290.3449 31764.415 31764.415 819.87954 819.87954 77000 -15574.923 -15574.923 -15647.348 -15647.348 280.29211 280.29211 31740.154 31740.154 3117.7108 3117.7108 Loop time of 12.667 on 1 procs for 1000 steps with 2000 atoms Performance: 6.821 ns/day, 3.519 hours/ns, 78.945 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.434 | 12.434 | 12.434 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023474 | 0.023474 | 0.023474 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1887 | 0.1887 | 0.1887 | 0.0 | 1.49 Other | | 0.02083 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.605688231258, Press = -0.304872895566952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -15574.923 -15574.923 -15647.348 -15647.348 280.29211 280.29211 31740.154 31740.154 3117.7108 3117.7108 78000 -15571.751 -15571.751 -15648.201 -15648.201 295.87266 295.87266 31785.772 31785.772 -1401.6151 -1401.6151 Loop time of 12.3099 on 1 procs for 1000 steps with 2000 atoms Performance: 7.019 ns/day, 3.419 hours/ns, 81.235 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.146 | 12.146 | 12.146 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023914 | 0.023914 | 0.023914 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12868 | 0.12868 | 0.12868 | 0.0 | 1.05 Other | | 0.01104 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.56419968873, Press = -0.172248833646808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -15571.751 -15571.751 -15648.201 -15648.201 295.87266 295.87266 31785.772 31785.772 -1401.6151 -1401.6151 79000 -15574.227 -15574.227 -15649.271 -15649.271 290.42896 290.42896 31762.811 31762.811 897.63158 897.63158 Loop time of 12.1601 on 1 procs for 1000 steps with 2000 atoms Performance: 7.105 ns/day, 3.378 hours/ns, 82.236 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.958 | 11.958 | 11.958 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023623 | 0.023623 | 0.023623 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14715 | 0.14715 | 0.14715 | 0.0 | 1.21 Other | | 0.03104 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.556875432078, Press = 0.336369134273706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -15574.227 -15574.227 -15649.271 -15649.271 290.42896 290.42896 31762.811 31762.811 897.63158 897.63158 80000 -15570.187 -15570.187 -15645.943 -15645.943 293.18185 293.18185 31752.926 31752.926 1908.9336 1908.9336 Loop time of 12.1254 on 1 procs for 1000 steps with 2000 atoms Performance: 7.126 ns/day, 3.368 hours/ns, 82.472 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.943 | 11.943 | 11.943 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023754 | 0.023754 | 0.023754 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 1.06 Other | | 0.03085 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.593593302081, Press = -0.00528758562741182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -15570.187 -15570.187 -15645.943 -15645.943 293.18185 293.18185 31752.926 31752.926 1908.9336 1908.9336 81000 -15573.809 -15573.809 -15647.214 -15647.214 284.08592 284.08592 31829.339 31829.339 -5840.204 -5840.204 Loop time of 13.0145 on 1 procs for 1000 steps with 2000 atoms Performance: 6.639 ns/day, 3.615 hours/ns, 76.837 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.831 | 12.831 | 12.831 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043973 | 0.043973 | 0.043973 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12878 | 0.12878 | 0.12878 | 0.0 | 0.99 Other | | 0.01105 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.611837894989, Press = -0.368934558726529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -15573.809 -15573.809 -15647.214 -15647.214 284.08592 284.08592 31829.339 31829.339 -5840.204 -5840.204 82000 -15569.092 -15569.092 -15646.937 -15646.937 301.26945 301.26945 31772.453 31772.453 -553.40445 -553.40445 Loop time of 12.9474 on 1 procs for 1000 steps with 2000 atoms Performance: 6.673 ns/day, 3.597 hours/ns, 77.235 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.727 | 12.727 | 12.727 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043957 | 0.043957 | 0.043957 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16554 | 0.16554 | 0.16554 | 0.0 | 1.28 Other | | 0.01096 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.606941281856, Press = 0.557273404445379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -15569.092 -15569.092 -15646.937 -15646.937 301.26945 301.26945 31772.453 31772.453 -553.40445 -553.40445 83000 -15573.065 -15573.065 -15647.883 -15647.883 289.55185 289.55185 31752.601 31752.601 1345.1692 1345.1692 Loop time of 10.9706 on 1 procs for 1000 steps with 2000 atoms Performance: 7.876 ns/day, 3.047 hours/ns, 91.153 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.805 | 10.805 | 10.805 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 0.21 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11118 | 0.11118 | 0.11118 | 0.0 | 1.01 Other | | 0.03078 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.604789699626, Press = -0.0501194617400416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -15573.065 -15573.065 -15647.883 -15647.883 289.55185 289.55185 31752.601 31752.601 1345.1692 1345.1692 84000 -15570.868 -15570.868 -15648.427 -15648.427 300.16097 300.16097 31768.522 31768.522 123.80579 123.80579 Loop time of 12.0453 on 1 procs for 1000 steps with 2000 atoms Performance: 7.173 ns/day, 3.346 hours/ns, 83.020 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.722 | 11.722 | 11.722 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043808 | 0.043808 | 0.043808 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24865 | 0.24865 | 0.24865 | 0.0 | 2.06 Other | | 0.03087 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.593388909027, Press = 0.569051226892877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -15570.868 -15570.868 -15648.427 -15648.427 300.16097 300.16097 31768.522 31768.522 123.80579 123.80579 85000 -15573.694 -15573.694 -15648.409 -15648.409 289.15492 289.15492 31759.952 31759.952 1447.8095 1447.8095 Loop time of 11.7569 on 1 procs for 1000 steps with 2000 atoms Performance: 7.349 ns/day, 3.266 hours/ns, 85.056 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.553 | 11.553 | 11.553 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023694 | 0.023694 | 0.023694 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16841 | 0.16841 | 0.16841 | 0.0 | 1.43 Other | | 0.01154 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.556598726442, Press = 0.361104964764574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -15573.694 -15573.694 -15648.409 -15648.409 289.15492 289.15492 31759.952 31759.952 1447.8095 1447.8095 86000 -15569.676 -15569.676 -15646.401 -15646.401 296.93295 296.93295 31753.433 31753.433 1603.3743 1603.3743 Loop time of 11.0547 on 1 procs for 1000 steps with 2000 atoms Performance: 7.816 ns/day, 3.071 hours/ns, 90.459 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.777 | 10.777 | 10.777 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13389 | 0.13389 | 0.13389 | 0.0 | 1.21 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13313 | 0.13313 | 0.13313 | 0.0 | 1.20 Other | | 0.01081 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.552892850635, Press = -0.355150766355037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -15569.676 -15569.676 -15646.401 -15646.401 296.93295 296.93295 31753.433 31753.433 1603.3743 1603.3743 87000 -15573.281 -15573.281 -15647.072 -15647.072 285.57698 285.57698 31793.909 31793.909 -1880.1533 -1880.1533 Loop time of 12.6843 on 1 procs for 1000 steps with 2000 atoms Performance: 6.812 ns/day, 3.523 hours/ns, 78.838 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.421 | 12.421 | 12.421 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023868 | 0.023868 | 0.023868 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18824 | 0.18824 | 0.18824 | 0.0 | 1.48 Other | | 0.05096 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.550856364496, Press = -0.349566334460504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -15573.281 -15573.281 -15647.072 -15647.072 285.57698 285.57698 31793.909 31793.909 -1880.1533 -1880.1533 88000 -15571.327 -15571.327 -15647.096 -15647.096 293.2317 293.2317 31794.802 31794.802 -1754.304 -1754.304 Loop time of 12.8943 on 1 procs for 1000 steps with 2000 atoms Performance: 6.701 ns/day, 3.582 hours/ns, 77.554 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.692 | 12.692 | 12.692 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023656 | 0.023656 | 0.023656 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16831 | 0.16831 | 0.16831 | 0.0 | 1.31 Other | | 0.01077 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.546437771172, Press = 0.122857942036314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -15571.327 -15571.327 -15647.096 -15647.096 293.2317 293.2317 31794.802 31794.802 -1754.304 -1754.304 89000 -15573.779 -15573.779 -15648.118 -15648.118 287.69678 287.69678 31744.067 31744.067 2657.3509 2657.3509 Loop time of 13.0193 on 1 procs for 1000 steps with 2000 atoms Performance: 6.636 ns/day, 3.616 hours/ns, 76.809 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.836 | 12.836 | 12.836 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023769 | 0.023769 | 0.023769 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14858 | 0.14858 | 0.14858 | 0.0 | 1.14 Other | | 0.01094 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.556089982836, Press = 0.385116905518699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -15573.779 -15573.779 -15648.118 -15648.118 287.69678 287.69678 31744.067 31744.067 2657.3509 2657.3509 90000 -15569.005 -15569.005 -15645.724 -15645.724 296.91324 296.91324 31790.177 31790.177 -1481.196 -1481.196 Loop time of 10.9064 on 1 procs for 1000 steps with 2000 atoms Performance: 7.922 ns/day, 3.030 hours/ns, 91.689 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.707 | 10.707 | 10.707 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063768 | 0.063768 | 0.063768 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12501 | 0.12501 | 0.12501 | 0.0 | 1.15 Other | | 0.01092 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.57315283748, Press = -1.07773378078194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -15569.005 -15569.005 -15645.724 -15645.724 296.91324 296.91324 31790.177 31790.177 -1481.196 -1481.196 91000 -15575.095 -15575.095 -15649.335 -15649.335 287.31622 287.31622 31753.97 31753.97 1420.2886 1420.2886 Loop time of 12.7534 on 1 procs for 1000 steps with 2000 atoms Performance: 6.775 ns/day, 3.543 hours/ns, 78.411 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.489 | 12.489 | 12.489 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043622 | 0.043622 | 0.043622 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21051 | 0.21051 | 0.21051 | 0.0 | 1.65 Other | | 0.01063 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.575928328698, Press = 0.589903724893497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -15575.095 -15575.095 -15649.335 -15649.335 287.31622 287.31622 31753.97 31753.97 1420.2886 1420.2886 92000 -15572.18 -15572.18 -15648.064 -15648.064 293.68205 293.68205 31763.076 31763.076 567.31097 567.31097 Loop time of 12.1162 on 1 procs for 1000 steps with 2000 atoms Performance: 7.131 ns/day, 3.366 hours/ns, 82.534 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.922 | 11.922 | 11.922 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15962 | 0.15962 | 0.15962 | 0.0 | 1.32 Other | | 0.01088 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.563478094287, Press = -0.230018224481158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -15572.18 -15572.18 -15648.064 -15648.064 293.68205 293.68205 31763.076 31763.076 567.31097 567.31097 93000 -15574.547 -15574.547 -15649.379 -15649.379 289.60561 289.60561 31781.06 31781.06 -785.72674 -785.72674 Loop time of 12.1699 on 1 procs for 1000 steps with 2000 atoms Performance: 7.100 ns/day, 3.381 hours/ns, 82.170 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.965 | 11.965 | 11.965 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043652 | 0.043652 | 0.043652 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 1.24 Other | | 0.01089 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.565741951386, Press = -0.155573573716434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -15574.547 -15574.547 -15649.379 -15649.379 289.60561 289.60561 31781.06 31781.06 -785.72674 -785.72674 94000 -15573.366 -15573.366 -15648.79 -15648.79 291.89911 291.89911 31797.814 31797.814 -2584.4137 -2584.4137 Loop time of 10.8342 on 1 procs for 1000 steps with 2000 atoms Performance: 7.975 ns/day, 3.010 hours/ns, 92.300 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.672 | 10.672 | 10.672 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02339 | 0.02339 | 0.02339 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12814 | 0.12814 | 0.12814 | 0.0 | 1.18 Other | | 0.01079 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.553653620148, Press = 0.897536687029724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -15573.366 -15573.366 -15648.79 -15648.79 291.89911 291.89911 31797.814 31797.814 -2584.4137 -2584.4137 95000 -15574.719 -15574.719 -15649.234 -15649.234 288.38157 288.38157 31743.931 31743.931 2606.209 2606.209 Loop time of 11.072 on 1 procs for 1000 steps with 2000 atoms Performance: 7.804 ns/day, 3.076 hours/ns, 90.318 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.908 | 10.908 | 10.908 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13002 | 0.13002 | 0.13002 | 0.0 | 1.17 Other | | 0.01083 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.548390849963, Press = -0.0793258719700738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -15574.719 -15574.719 -15649.234 -15649.234 288.38157 288.38157 31743.931 31743.931 2606.209 2606.209 96000 -15570.831 -15570.831 -15647.138 -15647.138 295.31541 295.31541 31784.451 31784.451 -477.69222 -477.69222 Loop time of 12.8182 on 1 procs for 1000 steps with 2000 atoms Performance: 6.740 ns/day, 3.561 hours/ns, 78.014 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.454 | 12.454 | 12.454 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063892 | 0.063892 | 0.063892 | 0.0 | 0.50 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.28961 | 0.28961 | 0.28961 | 0.0 | 2.26 Other | | 0.01086 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.524320622351, Press = 0.265882356979829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -15570.831 -15570.831 -15647.138 -15647.138 295.31541 295.31541 31784.451 31784.451 -477.69222 -477.69222 97000 -15572.65 -15572.65 -15648.865 -15648.865 294.95964 294.95964 31772.565 31772.565 -132.23014 -132.23014 Loop time of 12.2056 on 1 procs for 1000 steps with 2000 atoms Performance: 7.079 ns/day, 3.390 hours/ns, 81.929 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.967 | 11.967 | 11.967 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043315 | 0.043315 | 0.043315 | 0.0 | 0.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16427 | 0.16427 | 0.16427 | 0.0 | 1.35 Other | | 0.03075 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.543093249462, Press = -0.169995149862535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -15572.65 -15572.65 -15648.865 -15648.865 294.95964 294.95964 31772.565 31772.565 -132.23014 -132.23014 98000 -15569.547 -15569.547 -15647.628 -15647.628 302.18092 302.18092 31805.108 31805.108 -2911.0835 -2911.0835 Loop time of 12.1194 on 1 procs for 1000 steps with 2000 atoms Performance: 7.129 ns/day, 3.366 hours/ns, 82.512 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.814 | 11.814 | 11.814 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10385 | 0.10385 | 0.10385 | 0.0 | 0.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17041 | 0.17041 | 0.17041 | 0.0 | 1.41 Other | | 0.03086 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.549874580684, Press = -0.40206647934888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -15569.547 -15569.547 -15647.628 -15647.628 302.18092 302.18092 31805.108 31805.108 -2911.0835 -2911.0835 99000 -15574.785 -15574.785 -15650.159 -15650.159 291.70521 291.70521 31768.557 31768.557 307.53374 307.53374 Loop time of 12.8456 on 1 procs for 1000 steps with 2000 atoms Performance: 6.726 ns/day, 3.568 hours/ns, 77.848 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.663 | 12.663 | 12.663 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043402 | 0.043402 | 0.043402 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12837 | 0.12837 | 0.12837 | 0.0 | 1.00 Other | | 0.01074 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.528295558856, Press = 0.534257397630421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -15574.785 -15574.785 -15650.159 -15650.159 291.70521 291.70521 31768.557 31768.557 307.53374 307.53374 100000 -15572.732 -15572.732 -15648.166 -15648.166 291.94024 291.94024 31771.922 31771.922 313.30796 313.30796 Loop time of 12.8109 on 1 procs for 1000 steps with 2000 atoms Performance: 6.744 ns/day, 3.559 hours/ns, 78.058 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.568 | 12.568 | 12.568 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043515 | 0.043515 | 0.043515 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 1.16 Other | | 0.05088 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.514637926553, Press = 0.118335908857606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -15572.732 -15572.732 -15648.166 -15648.166 291.94024 291.94024 31771.922 31771.922 313.30796 313.30796 101000 -15574.983 -15574.983 -15649.135 -15649.135 286.97693 286.97693 31787.08 31787.08 -1652.5458 -1652.5458 Loop time of 10.8463 on 1 procs for 1000 steps with 2000 atoms Performance: 7.966 ns/day, 3.013 hours/ns, 92.198 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.601 | 10.601 | 10.601 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043549 | 0.043549 | 0.043549 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19069 | 0.19069 | 0.19069 | 0.0 | 1.76 Other | | 0.01138 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489482051559, Press = 0.167665013449211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -15574.983 -15574.983 -15649.135 -15649.135 286.97693 286.97693 31787.08 31787.08 -1652.5458 -1652.5458 102000 -15570.514 -15570.514 -15647.63 -15647.63 298.44517 298.44517 31756.546 31756.546 1692.7526 1692.7526 Loop time of 11.8132 on 1 procs for 1000 steps with 2000 atoms Performance: 7.314 ns/day, 3.281 hours/ns, 84.651 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.589 | 11.589 | 11.589 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043892 | 0.043892 | 0.043892 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16971 | 0.16971 | 0.16971 | 0.0 | 1.44 Other | | 0.0109 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477349351253, Press = 0.239049968505607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -15570.514 -15570.514 -15647.63 -15647.63 298.44517 298.44517 31756.546 31756.546 1692.7526 1692.7526 103000 -15575.976 -15575.976 -15650.182 -15650.182 287.18151 287.18151 31772.462 31772.462 -418.04306 -418.04306 Loop time of 11.6657 on 1 procs for 1000 steps with 2000 atoms Performance: 7.406 ns/day, 3.240 hours/ns, 85.722 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.482 | 11.482 | 11.482 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023661 | 0.023661 | 0.023661 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 1.27 Other | | 0.0109 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.464913667876, Press = -0.703030881445544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -15575.976 -15575.976 -15650.182 -15650.182 287.18151 287.18151 31772.462 31772.462 -418.04306 -418.04306 104000 -15570.961 -15570.961 -15646.442 -15646.442 292.11847 292.11847 31776.01 31776.01 23.207072 23.207072 Loop time of 11.9817 on 1 procs for 1000 steps with 2000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.460 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.737 | 11.737 | 11.737 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023677 | 0.023677 | 0.023677 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18967 | 0.18967 | 0.18967 | 0.0 | 1.58 Other | | 0.03096 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.449782111611, Press = 0.160556630273459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -15570.961 -15570.961 -15646.442 -15646.442 292.11847 292.11847 31776.01 31776.01 23.207072 23.207072 105000 -15571.621 -15571.621 -15649.42 -15649.42 301.08879 301.08879 31752.641 31752.641 1906.762 1906.762 Loop time of 11.2008 on 1 procs for 1000 steps with 2000 atoms Performance: 7.714 ns/day, 3.111 hours/ns, 89.280 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.978 | 10.978 | 10.978 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18883 | 0.18883 | 0.18883 | 0.0 | 1.69 Other | | 0.01072 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43979717558, Press = -0.527391413672002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -15571.621 -15571.621 -15649.42 -15649.42 301.08879 301.08879 31752.641 31752.641 1906.762 1906.762 106000 -15570.533 -15570.533 -15646.224 -15646.224 292.93334 292.93334 31826.865 31826.865 -5207.07 -5207.07 Loop time of 12.3563 on 1 procs for 1000 steps with 2000 atoms Performance: 6.992 ns/day, 3.432 hours/ns, 80.930 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.071 | 12.071 | 12.071 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043887 | 0.043887 | 0.043887 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23031 | 0.23031 | 0.23031 | 0.0 | 1.86 Other | | 0.01095 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.433931315546, Press = -0.388446728525379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -15570.533 -15570.533 -15646.224 -15646.224 292.93334 292.93334 31826.865 31826.865 -5207.07 -5207.07 107000 -15570.803 -15570.803 -15644.768 -15644.768 286.24924 286.24924 31759.407 31759.407 1810.2661 1810.2661 Loop time of 11.796 on 1 procs for 1000 steps with 2000 atoms Performance: 7.325 ns/day, 3.277 hours/ns, 84.774 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.569 | 11.569 | 11.569 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043446 | 0.043446 | 0.043446 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17248 | 0.17248 | 0.17248 | 0.0 | 1.46 Other | | 0.01066 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.407348251284, Press = 0.547731855311364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -15570.803 -15570.803 -15644.768 -15644.768 286.24924 286.24924 31759.407 31759.407 1810.2661 1810.2661 108000 -15574.219 -15574.219 -15648.118 -15648.118 285.99571 285.99571 31787.218 31787.218 -1057.2612 -1057.2612 Loop time of 12.1191 on 1 procs for 1000 steps with 2000 atoms Performance: 7.129 ns/day, 3.366 hours/ns, 82.515 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.895 | 11.895 | 11.895 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023298 | 0.023298 | 0.023298 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18976 | 0.18976 | 0.18976 | 0.0 | 1.57 Other | | 0.01082 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.384363060657, Press = 0.0102258972854475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -15574.219 -15574.219 -15648.118 -15648.118 285.99571 285.99571 31787.218 31787.218 -1057.2612 -1057.2612 109000 -15571.578 -15571.578 -15647.066 -15647.066 292.14671 292.14671 31752.158 31752.158 2093.2296 2093.2296 Loop time of 11.8295 on 1 procs for 1000 steps with 2000 atoms Performance: 7.304 ns/day, 3.286 hours/ns, 84.534 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.565 | 11.565 | 11.565 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043882 | 0.043882 | 0.043882 | 0.0 | 0.37 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.20981 | 0.20981 | 0.20981 | 0.0 | 1.77 Other | | 0.01101 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.366777185243, Press = 0.712223450364087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -15571.578 -15571.578 -15647.066 -15647.066 292.14671 292.14671 31752.158 31752.158 2093.2296 2093.2296 110000 -15570.076 -15570.076 -15646.836 -15646.836 297.06723 297.06723 31753.143 31753.143 2187.0335 2187.0335 Loop time of 11.5308 on 1 procs for 1000 steps with 2000 atoms Performance: 7.493 ns/day, 3.203 hours/ns, 86.724 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.297 | 11.297 | 11.297 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023662 | 0.023662 | 0.023662 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19941 | 0.19941 | 0.19941 | 0.0 | 1.73 Other | | 0.01091 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.347481770297, Press = -0.254931920778927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -15570.076 -15570.076 -15646.836 -15646.836 297.06723 297.06723 31753.143 31753.143 2187.0335 2187.0335 111000 -15573.734 -15573.734 -15649.335 -15649.335 292.58216 292.58216 31785.876 31785.876 -1371.7705 -1371.7705 Loop time of 10.9634 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.213 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.679 | 10.679 | 10.679 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043651 | 0.043651 | 0.043651 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18965 | 0.18965 | 0.18965 | 0.0 | 1.73 Other | | 0.05083 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.361800589278, Press = -0.0404529567229102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -15573.734 -15573.734 -15649.335 -15649.335 292.58216 292.58216 31785.876 31785.876 -1371.7705 -1371.7705 112000 -15568.707 -15568.707 -15648.185 -15648.185 307.59111 307.59111 31793.166 31793.166 -1723.4613 -1723.4613 Loop time of 11.3494 on 1 procs for 1000 steps with 2000 atoms Performance: 7.613 ns/day, 3.153 hours/ns, 88.110 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.165 | 11.165 | 11.165 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023709 | 0.023709 | 0.023709 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13022 | 0.13022 | 0.13022 | 0.0 | 1.15 Other | | 0.03085 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.374804679745, Press = 0.132219495754356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -15568.707 -15568.707 -15648.185 -15648.185 307.59111 307.59111 31793.166 31793.166 -1723.4613 -1723.4613 113000 -15573.571 -15573.571 -15649.164 -15649.164 292.55428 292.55428 31734.514 31734.514 3460.9367 3460.9367 Loop time of 12.0964 on 1 procs for 1000 steps with 2000 atoms Performance: 7.143 ns/day, 3.360 hours/ns, 82.669 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.911 | 11.911 | 11.911 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043636 | 0.043636 | 0.043636 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13088 | 0.13088 | 0.13088 | 0.0 | 1.08 Other | | 0.01074 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376452955754, Press = 0.141100966870542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -15573.571 -15573.571 -15649.164 -15649.164 292.55428 292.55428 31734.514 31734.514 3460.9367 3460.9367 114000 -15571.182 -15571.182 -15648.992 -15648.992 301.12984 301.12984 31773.546 31773.546 17.950278 17.950278 Loop time of 11.7259 on 1 procs for 1000 steps with 2000 atoms Performance: 7.368 ns/day, 3.257 hours/ns, 85.282 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.487 | 11.487 | 11.487 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063509 | 0.063509 | 0.063509 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16476 | 0.16476 | 0.16476 | 0.0 | 1.41 Other | | 0.01081 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.367090408401, Press = 0.0762247065207248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -15571.182 -15571.182 -15648.992 -15648.992 301.12984 301.12984 31773.546 31773.546 17.950278 17.950278 115000 -15574.492 -15574.492 -15651.281 -15651.281 297.18369 297.18369 31778.359 31778.359 -818.25746 -818.25746 Loop time of 11.6368 on 1 procs for 1000 steps with 2000 atoms Performance: 7.425 ns/day, 3.232 hours/ns, 85.934 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.301 | 11.301 | 11.301 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063633 | 0.063633 | 0.063633 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26109 | 0.26109 | 0.26109 | 0.0 | 2.24 Other | | 0.01075 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.355475726394, Press = 0.260738948728805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -15574.492 -15574.492 -15651.281 -15651.281 297.18369 297.18369 31778.359 31778.359 -818.25746 -818.25746 116000 -15571.191 -15571.191 -15647.01 -15647.01 293.42759 293.42759 31789.226 31789.226 -1430.2466 -1430.2466 Loop time of 12.7794 on 1 procs for 1000 steps with 2000 atoms Performance: 6.761 ns/day, 3.550 hours/ns, 78.251 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.495 | 12.495 | 12.495 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1036 | 0.1036 | 0.1036 | 0.0 | 0.81 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17009 | 0.17009 | 0.17009 | 0.0 | 1.33 Other | | 0.01077 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 31772.7483629168 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0