# 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 ${latticeconst_converted} lattice bcc 3.16519995033741 Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000295162 secs variable mass_converted equal 183.84*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 -17719.09 -17719.09 -17800.005 -17800.005 313.15 313.15 31710.526 31710.526 2725.5352 2725.5352 1000 -17634.693 -17634.693 -17720.044 -17720.044 330.31894 330.31894 31808.925 31808.925 -2662.6065 -2662.6065 Loop time of 12.996 on 1 procs for 1000 steps with 2000 atoms Performance: 6.648 ns/day, 3.610 hours/ns, 76.947 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 | 12.817 | 12.817 | 12.817 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024332 | 0.024332 | 0.024332 | 0.0 | 0.19 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14372 | 0.14372 | 0.14372 | 0.0 | 1.11 Other | | 0.01123 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17634.693 -17634.693 -17720.044 -17720.044 330.31894 330.31894 31808.925 31808.925 -2662.6065 -2662.6065 2000 -17636.017 -17636.017 -17714.976 -17714.976 305.5824 305.5824 31770.196 31770.196 1138.6872 1138.6872 Loop time of 13.1948 on 1 procs for 1000 steps with 2000 atoms Performance: 6.548 ns/day, 3.665 hours/ns, 75.787 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.835 | 12.835 | 12.835 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10466 | 0.10466 | 0.10466 | 0.0 | 0.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24384 | 0.24384 | 0.24384 | 0.0 | 1.85 Other | | 0.01136 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17636.017 -17636.017 -17714.976 -17714.976 305.5824 305.5824 31770.196 31770.196 1138.6872 1138.6872 3000 -17637.217 -17637.217 -17716.94 -17716.94 308.53592 308.53592 31745.08 31745.08 2949.2868 2949.2868 Loop time of 13.2409 on 1 procs for 1000 steps with 2000 atoms Performance: 6.525 ns/day, 3.678 hours/ns, 75.523 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.02 | 13.02 | 13.02 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084967 | 0.084967 | 0.084967 | 0.0 | 0.64 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.94 Other | | 0.0114 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17637.217 -17637.217 -17716.94 -17716.94 308.53592 308.53592 31745.08 31745.08 2949.2868 2949.2868 4000 -17636.41 -17636.41 -17714.726 -17714.726 303.09002 303.09002 31787.795 31787.795 -740.63232 -740.63232 Loop time of 13.064 on 1 procs for 1000 steps with 2000 atoms Performance: 6.614 ns/day, 3.629 hours/ns, 76.546 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.825 | 12.825 | 12.825 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064556 | 0.064556 | 0.064556 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14368 | 0.14368 | 0.14368 | 0.0 | 1.10 Other | | 0.03116 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17636.41 -17636.41 -17714.726 -17714.726 303.09002 303.09002 31787.795 31787.795 -740.63232 -740.63232 5000 -17636.124 -17636.124 -17717.19 -17717.19 313.73454 313.73454 31793.049 31793.049 -1237.9643 -1237.9643 Loop time of 13.2036 on 1 procs for 1000 steps with 2000 atoms Performance: 6.544 ns/day, 3.668 hours/ns, 75.737 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.003 | 13.003 | 13.003 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024635 | 0.024635 | 0.024635 | 0.0 | 0.19 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16427 | 0.16427 | 0.16427 | 0.0 | 1.24 Other | | 0.01136 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111987 ave 111987 max 111987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111987 Ave neighs/atom = 55.9935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.303633099288, Press = 134.047525840282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17636.124 -17636.124 -17717.19 -17717.19 313.73454 313.73454 31793.049 31793.049 -1237.9643 -1237.9643 6000 -17636.134 -17636.134 -17716.705 -17716.705 311.8164 311.8164 31770.337 31770.337 1183.9267 1183.9267 Loop time of 13.295 on 1 procs for 1000 steps with 2000 atoms Performance: 6.499 ns/day, 3.693 hours/ns, 75.216 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.062 | 13.062 | 13.062 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064666 | 0.064666 | 0.064666 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15715 | 0.15715 | 0.15715 | 0.0 | 1.18 Other | | 0.01138 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111983 ave 111983 max 111983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111983 Ave neighs/atom = 55.9915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.184686560487, Press = 78.4082360597071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17636.134 -17636.134 -17716.705 -17716.705 311.8164 311.8164 31770.337 31770.337 1183.9267 1183.9267 7000 -17636.335 -17636.335 -17714.118 -17714.118 301.03026 301.03026 31798.987 31798.987 -1590.8755 -1590.8755 Loop time of 13.3191 on 1 procs for 1000 steps with 2000 atoms Performance: 6.487 ns/day, 3.700 hours/ns, 75.080 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.034 | 13.034 | 13.034 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044946 | 0.044946 | 0.044946 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22845 | 0.22845 | 0.22845 | 0.0 | 1.72 Other | | 0.01135 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.69620224019, Press = -0.437628420291215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17636.335 -17636.335 -17714.118 -17714.118 301.03026 301.03026 31798.987 31798.987 -1590.8755 -1590.8755 8000 -17633.259 -17633.259 -17714.765 -17714.765 315.43972 315.43972 31782.613 31782.613 732.12764 732.12764 Loop time of 13.072 on 1 procs for 1000 steps with 2000 atoms Performance: 6.610 ns/day, 3.631 hours/ns, 76.499 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.83 | 12.83 | 12.83 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064275 | 0.064275 | 0.064275 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16634 | 0.16634 | 0.16634 | 0.0 | 1.27 Other | | 0.01113 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111980 ave 111980 max 111980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111980 Ave neighs/atom = 55.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.435052677008, Press = 4.06533567208101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17633.259 -17633.259 -17714.765 -17714.765 315.43972 315.43972 31782.613 31782.613 732.12764 732.12764 9000 -17637.572 -17637.572 -17716.641 -17716.641 306.00494 306.00494 31807.079 31807.079 -2169.1443 -2169.1443 Loop time of 13.1615 on 1 procs for 1000 steps with 2000 atoms Performance: 6.565 ns/day, 3.656 hours/ns, 75.979 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.999 | 12.999 | 12.999 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0246 | 0.0246 | 0.0246 | 0.0 | 0.19 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.10669 | 0.10669 | 0.10669 | 0.0 | 0.81 Other | | 0.03133 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.887130259677, Press = 14.6874260644324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17637.572 -17637.572 -17716.641 -17716.641 306.00494 306.00494 31807.079 31807.079 -2169.1443 -2169.1443 10000 -17635.594 -17635.594 -17716.408 -17716.408 312.75877 312.75877 31813.082 31813.082 -2656.8222 -2656.8222 Loop time of 13.3035 on 1 procs for 1000 steps with 2000 atoms Performance: 6.495 ns/day, 3.695 hours/ns, 75.168 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.099 | 13.099 | 13.099 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044783 | 0.044783 | 0.044783 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14855 | 0.14855 | 0.14855 | 0.0 | 1.12 Other | | 0.01139 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.540760091117, Press = 10.2892192338264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17635.594 -17635.594 -17716.408 -17716.408 312.75877 312.75877 31813.082 31813.082 -2656.8222 -2656.8222 11000 -17640.905 -17640.905 -17719.592 -17719.592 304.52578 304.52578 31765.967 31765.967 1240.7649 1240.7649 Loop time of 13.2036 on 1 procs for 1000 steps with 2000 atoms Performance: 6.544 ns/day, 3.668 hours/ns, 75.737 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.941 | 12.941 | 12.941 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024662 | 0.024662 | 0.024662 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20687 | 0.20687 | 0.20687 | 0.0 | 1.57 Other | | 0.03141 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111990 ave 111990 max 111990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111990 Ave neighs/atom = 55.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.172559832244, Press = -3.05372085785147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17640.905 -17640.905 -17719.592 -17719.592 304.52578 304.52578 31765.967 31765.967 1240.7649 1240.7649 12000 -17634.912 -17634.912 -17715.138 -17715.138 310.48537 310.48537 31754.899 31754.899 2220.0318 2220.0318 Loop time of 13.1853 on 1 procs for 1000 steps with 2000 atoms Performance: 6.553 ns/day, 3.663 hours/ns, 75.842 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.963 | 12.963 | 12.963 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084532 | 0.084532 | 0.084532 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.96 Other | | 0.01108 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.853174024479, Press = 4.27592544980927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17634.912 -17634.912 -17715.138 -17715.138 310.48537 310.48537 31754.899 31754.899 2220.0318 2220.0318 13000 -17637.732 -17637.732 -17717.955 -17717.955 310.47501 310.47501 31761.54 31761.54 1986.1659 1986.1659 Loop time of 13.1605 on 1 procs for 1000 steps with 2000 atoms Performance: 6.565 ns/day, 3.656 hours/ns, 75.985 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.878 | 12.878 | 12.878 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10458 | 0.10458 | 0.10458 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14678 | 0.14678 | 0.14678 | 0.0 | 1.12 Other | | 0.03118 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.68539212981, Press = 13.2547693964066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17637.732 -17637.732 -17717.955 -17717.955 310.47501 310.47501 31761.54 31761.54 1986.1659 1986.1659 14000 -17633.859 -17633.859 -17717.53 -17717.53 323.81814 323.81814 31792.449 31792.449 -862.59039 -862.59039 Loop time of 13.1725 on 1 procs for 1000 steps with 2000 atoms Performance: 6.559 ns/day, 3.659 hours/ns, 75.916 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.87 | 12.87 | 12.87 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064394 | 0.064394 | 0.064394 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20707 | 0.20707 | 0.20707 | 0.0 | 1.57 Other | | 0.03135 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111990 ave 111990 max 111990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111990 Ave neighs/atom = 55.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.938900695162, Press = 4.93208968120663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17633.859 -17633.859 -17717.53 -17717.53 323.81814 323.81814 31792.449 31792.449 -862.59039 -862.59039 15000 -17641.417 -17641.417 -17721.261 -17721.261 309.00283 309.00283 31794.776 31794.776 -1814.9666 -1814.9666 Loop time of 13.1507 on 1 procs for 1000 steps with 2000 atoms Performance: 6.570 ns/day, 3.653 hours/ns, 76.042 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.868 | 12.868 | 12.868 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04453 | 0.04453 | 0.04453 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22666 | 0.22666 | 0.22666 | 0.0 | 1.72 Other | | 0.01124 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.727807254526, Press = -3.05015243177723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17641.417 -17641.417 -17721.261 -17721.261 309.00283 309.00283 31794.776 31794.776 -1814.9666 -1814.9666 16000 -17633.542 -17633.542 -17716.028 -17716.028 319.22907 319.22907 31773.913 31773.913 571.04365 571.04365 Loop time of 13.1057 on 1 procs for 1000 steps with 2000 atoms Performance: 6.593 ns/day, 3.640 hours/ns, 76.303 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.808 | 12.808 | 12.808 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044372 | 0.044372 | 0.044372 | 0.0 | 0.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.2016 | 0.2016 | 0.2016 | 0.0 | 1.54 Other | | 0.05135 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.660071388403, Press = 1.43001129409378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17633.542 -17633.542 -17716.028 -17716.028 319.22907 319.22907 31773.913 31773.913 571.04365 571.04365 17000 -17637.834 -17637.834 -17719.41 -17719.41 315.70995 315.70995 31764.418 31764.418 803.11208 803.11208 Loop time of 13.1236 on 1 procs for 1000 steps with 2000 atoms Performance: 6.584 ns/day, 3.645 hours/ns, 76.198 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.852 | 12.852 | 12.852 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064689 | 0.064689 | 0.064689 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1659 | 0.1659 | 0.1659 | 0.0 | 1.26 Other | | 0.04127 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.8637635493, Press = 2.83439028531398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17637.834 -17637.834 -17719.41 -17719.41 315.70995 315.70995 31764.418 31764.418 803.11208 803.11208 18000 -17636.781 -17636.781 -17716.365 -17716.365 308.00091 308.00091 31811.455 31811.455 -3187.7345 -3187.7345 Loop time of 13.1953 on 1 procs for 1000 steps with 2000 atoms Performance: 6.548 ns/day, 3.665 hours/ns, 75.785 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.033 | 13.033 | 13.033 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024654 | 0.024654 | 0.024654 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12691 | 0.12691 | 0.12691 | 0.0 | 0.96 Other | | 0.01117 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.116594792436, Press = 1.93649951889874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17636.781 -17636.781 -17716.365 -17716.365 308.00091 308.00091 31811.455 31811.455 -3187.7345 -3187.7345 19000 -17635.084 -17635.084 -17716.192 -17716.192 313.89394 313.89394 31796.508 31796.508 -1175.2594 -1175.2594 Loop time of 13.1583 on 1 procs for 1000 steps with 2000 atoms Performance: 6.566 ns/day, 3.655 hours/ns, 75.998 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.975 | 12.975 | 12.975 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044755 | 0.044755 | 0.044755 | 0.0 | 0.34 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.10691 | 0.10691 | 0.10691 | 0.0 | 0.81 Other | | 0.03133 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.318678870081, Press = -0.353759578865293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17635.084 -17635.084 -17716.192 -17716.192 313.89394 313.89394 31796.508 31796.508 -1175.2594 -1175.2594 20000 -17634.638 -17634.638 -17715.216 -17715.216 311.8474 311.8474 31781.298 31781.298 87.058724 87.058724 Loop time of 13.1966 on 1 procs for 1000 steps with 2000 atoms Performance: 6.547 ns/day, 3.666 hours/ns, 75.777 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.784 | 12.784 | 12.784 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12472 | 0.12472 | 0.12472 | 0.0 | 0.95 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25684 | 0.25684 | 0.25684 | 0.0 | 1.95 Other | | 0.03137 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.416517802387, Press = 1.13089949977093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17634.638 -17634.638 -17715.216 -17715.216 311.8474 311.8474 31781.298 31781.298 87.058724 87.058724 21000 -17634.998 -17634.998 -17717.096 -17717.096 317.73068 317.73068 31753.979 31753.979 2824.4516 2824.4516 Loop time of 13.1629 on 1 procs for 1000 steps with 2000 atoms Performance: 6.564 ns/day, 3.656 hours/ns, 75.971 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.981 | 12.981 | 12.981 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044451 | 0.044451 | 0.044451 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12608 | 0.12608 | 0.12608 | 0.0 | 0.96 Other | | 0.01115 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.342951249351, Press = -0.467572875916364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17634.998 -17634.998 -17717.096 -17717.096 317.73068 317.73068 31753.979 31753.979 2824.4516 2824.4516 22000 -17632.507 -17632.507 -17715.901 -17715.901 322.74565 322.74565 31782.766 31782.766 320.76289 320.76289 Loop time of 13.251 on 1 procs for 1000 steps with 2000 atoms Performance: 6.520 ns/day, 3.681 hours/ns, 75.466 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.078 | 13.078 | 13.078 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024707 | 0.024707 | 0.024707 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13666 | 0.13666 | 0.13666 | 0.0 | 1.03 Other | | 0.01123 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.408424807218, Press = 5.27120180941162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17632.507 -17632.507 -17715.901 -17715.901 322.74565 322.74565 31782.766 31782.766 320.76289 320.76289 23000 -17636.634 -17636.634 -17716.59 -17716.59 309.43831 309.43831 31795.485 31795.485 -1186.9909 -1186.9909 Loop time of 13.1282 on 1 procs for 1000 steps with 2000 atoms Performance: 6.581 ns/day, 3.647 hours/ns, 76.172 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.946 | 12.946 | 12.946 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024518 | 0.024518 | 0.024518 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14664 | 0.14664 | 0.14664 | 0.0 | 1.12 Other | | 0.01116 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.556386340616, Press = 3.08354076762545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17636.634 -17636.634 -17716.59 -17716.59 309.43831 309.43831 31795.485 31795.485 -1186.9909 -1186.9909 24000 -17635.055 -17635.055 -17715.562 -17715.562 311.57122 311.57122 31788.34 31788.34 132.11837 132.11837 Loop time of 13.112 on 1 procs for 1000 steps with 2000 atoms Performance: 6.589 ns/day, 3.642 hours/ns, 76.266 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.89 | 12.89 | 12.89 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044559 | 0.044559 | 0.044559 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16632 | 0.16632 | 0.16632 | 0.0 | 1.27 Other | | 0.0115 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.558606292073, Press = 2.14202088590182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17635.055 -17635.055 -17715.562 -17715.562 311.57122 311.57122 31788.34 31788.34 132.11837 132.11837 25000 -17637.68 -17637.68 -17716.2 -17716.2 303.88091 303.88091 31779.051 31779.051 488.52752 488.52752 Loop time of 13.2953 on 1 procs for 1000 steps with 2000 atoms Performance: 6.499 ns/day, 3.693 hours/ns, 75.214 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.053 | 13.053 | 13.053 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084597 | 0.084597 | 0.084597 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14677 | 0.14677 | 0.14677 | 0.0 | 1.10 Other | | 0.01113 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.690318618867, Press = 4.52619941086136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17637.68 -17637.68 -17716.2 -17716.2 303.88091 303.88091 31779.051 31779.051 488.52752 488.52752 26000 -17633.538 -17633.538 -17715.117 -17715.117 315.72171 315.72171 31812.698 31812.698 -2647.3204 -2647.3204 Loop time of 13.1854 on 1 procs for 1000 steps with 2000 atoms Performance: 6.553 ns/day, 3.663 hours/ns, 75.842 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.903 | 12.903 | 12.903 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044722 | 0.044722 | 0.044722 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20639 | 0.20639 | 0.20639 | 0.0 | 1.57 Other | | 0.0312 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.667034887195, Press = -1.44470251151312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17633.538 -17633.538 -17715.117 -17715.117 315.72171 315.72171 31812.698 31812.698 -2647.3204 -2647.3204 27000 -17636.619 -17636.619 -17718.41 -17718.41 316.53905 316.53905 31758.061 31758.061 2069.328 2069.328 Loop time of 13.4776 on 1 procs for 1000 steps with 2000 atoms Performance: 6.411 ns/day, 3.744 hours/ns, 74.197 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.194 | 13.194 | 13.194 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065013 | 0.065013 | 0.065013 | 0.0 | 0.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20688 | 0.20688 | 0.20688 | 0.0 | 1.54 Other | | 0.01133 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.677520412551, Press = 0.154082114721459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17636.619 -17636.619 -17718.41 -17718.41 316.53905 316.53905 31758.061 31758.061 2069.328 2069.328 28000 -17637.476 -17637.476 -17716.571 -17716.571 306.10361 306.10361 31773.285 31773.285 1277.098 1277.098 Loop time of 13.1051 on 1 procs for 1000 steps with 2000 atoms Performance: 6.593 ns/day, 3.640 hours/ns, 76.306 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.869 | 12.869 | 12.869 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064247 | 0.064247 | 0.064247 | 0.0 | 0.49 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14093 | 0.14093 | 0.14093 | 0.0 | 1.08 Other | | 0.03114 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.688651592108, Press = 2.45793469735474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17637.476 -17637.476 -17716.571 -17716.571 306.10361 306.10361 31773.285 31773.285 1277.098 1277.098 29000 -17637.441 -17637.441 -17717.987 -17717.987 311.71946 311.71946 31804.905 31804.905 -2214.8777 -2214.8777 Loop time of 12.1691 on 1 procs for 1000 steps with 2000 atoms Performance: 7.100 ns/day, 3.380 hours/ns, 82.175 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.964 | 11.964 | 11.964 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044477 | 0.044477 | 0.044477 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14933 | 0.14933 | 0.14933 | 0.0 | 1.23 Other | | 0.01111 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.687563087694, Press = -0.0844632080687532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17637.441 -17637.441 -17717.987 -17717.987 311.71946 311.71946 31804.905 31804.905 -2214.8777 -2214.8777 30000 -17635.907 -17635.907 -17717.654 -17717.654 316.36917 316.36917 31788.038 31788.038 -763.31866 -763.31866 Loop time of 11.6195 on 1 procs for 1000 steps with 2000 atoms Performance: 7.436 ns/day, 3.228 hours/ns, 86.062 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.457 | 11.457 | 11.457 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024394 | 0.024394 | 0.024394 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12709 | 0.12709 | 0.12709 | 0.0 | 1.09 Other | | 0.01114 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111987 ave 111987 max 111987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111987 Ave neighs/atom = 55.9935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.708650977721, Press = 0.452785907496477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17635.907 -17635.907 -17717.654 -17717.654 316.36917 316.36917 31788.038 31788.038 -763.31866 -763.31866 31000 -17636.793 -17636.793 -17717.113 -17717.113 310.85041 310.85041 31786.416 31786.416 -394.40869 -394.40869 Loop time of 10.0917 on 1 procs for 1000 steps with 2000 atoms Performance: 8.561 ns/day, 2.803 hours/ns, 99.091 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9292 | 9.9292 | 9.9292 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024209 | 0.024209 | 0.024209 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12727 | 0.12727 | 0.12727 | 0.0 | 1.26 Other | | 0.01098 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.725382845679, Press = 0.652699801823623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17636.793 -17636.793 -17717.113 -17717.113 310.85041 310.85041 31786.416 31786.416 -394.40869 -394.40869 32000 -17634.601 -17634.601 -17717.38 -17717.38 320.36248 320.36248 31800.827 31800.827 -1868.0495 -1868.0495 Loop time of 10.8758 on 1 procs for 1000 steps with 2000 atoms Performance: 7.944 ns/day, 3.021 hours/ns, 91.948 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.673 | 10.673 | 10.673 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044368 | 0.044368 | 0.044368 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14756 | 0.14756 | 0.14756 | 0.0 | 1.36 Other | | 0.01114 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.714410833777, Press = 0.887323120872623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17634.601 -17634.601 -17717.38 -17717.38 320.36248 320.36248 31800.827 31800.827 -1868.0495 -1868.0495 33000 -17636.152 -17636.152 -17717.888 -17717.888 316.32912 316.32912 31791.669 31791.669 -957.53249 -957.53249 Loop time of 10.2508 on 1 procs for 1000 steps with 2000 atoms Performance: 8.429 ns/day, 2.847 hours/ns, 97.553 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.068 | 10.068 | 10.068 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044198 | 0.044198 | 0.044198 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1275 | 0.1275 | 0.1275 | 0.0 | 1.24 Other | | 0.01115 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.763759886662, Press = 0.679922181708627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17636.152 -17636.152 -17717.888 -17717.888 316.32912 316.32912 31791.669 31791.669 -957.53249 -957.53249 34000 -17634.117 -17634.117 -17714.83 -17714.83 312.36961 312.36961 31791.806 31791.806 -992.52021 -992.52021 Loop time of 12.5493 on 1 procs for 1000 steps with 2000 atoms Performance: 6.885 ns/day, 3.486 hours/ns, 79.686 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.346 | 12.346 | 12.346 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064539 | 0.064539 | 0.064539 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12773 | 0.12773 | 0.12773 | 0.0 | 1.02 Other | | 0.01105 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.720466407989, Press = 1.37172298901463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17634.117 -17634.117 -17714.83 -17714.83 312.36961 312.36961 31791.806 31791.806 -992.52021 -992.52021 35000 -17634.01 -17634.01 -17716.349 -17716.349 318.66242 318.66242 31752.191 31752.191 2953.0049 2953.0049 Loop time of 11.725 on 1 procs for 1000 steps with 2000 atoms Performance: 7.369 ns/day, 3.257 hours/ns, 85.288 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.522 | 11.522 | 11.522 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084211 | 0.084211 | 0.084211 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10766 | 0.10766 | 0.10766 | 0.0 | 0.92 Other | | 0.01116 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.634966116755, Press = 0.367495920638973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17634.01 -17634.01 -17716.349 -17716.349 318.66242 318.66242 31752.191 31752.191 2953.0049 2953.0049 36000 -17637.809 -17637.809 -17718.949 -17718.949 314.01934 314.01934 31746.516 31746.516 3093.5295 3093.5295 Loop time of 11.1088 on 1 procs for 1000 steps with 2000 atoms Performance: 7.778 ns/day, 3.086 hours/ns, 90.019 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084959 | 0.084959 | 0.084959 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 1.33 Other | | 0.01109 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.636724806527, Press = 2.4710980042746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17637.809 -17637.809 -17718.949 -17718.949 314.01934 314.01934 31746.516 31746.516 3093.5295 3093.5295 37000 -17631.16 -17631.16 -17715.088 -17715.088 324.80856 324.80856 31794.509 31794.509 -1479.6677 -1479.6677 Loop time of 10.452 on 1 procs for 1000 steps with 2000 atoms Performance: 8.266 ns/day, 2.903 hours/ns, 95.676 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.239 | 10.239 | 10.239 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054047 | 0.054047 | 0.054047 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 1.22 Other | | 0.03115 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.639571710485, Press = 1.3891060115182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17631.16 -17631.16 -17715.088 -17715.088 324.80856 324.80856 31794.509 31794.509 -1479.6677 -1479.6677 38000 -17637.112 -17637.112 -17717.326 -17717.326 310.4372 310.4372 31787.161 31787.161 -766.17229 -766.17229 Loop time of 11.2472 on 1 procs for 1000 steps with 2000 atoms Performance: 7.682 ns/day, 3.124 hours/ns, 88.911 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.931 | 10.931 | 10.931 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056992 | 0.056992 | 0.056992 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22834 | 0.22834 | 0.22834 | 0.0 | 2.03 Other | | 0.03123 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111985 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.6758586856, Press = 1.59285079449233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17637.112 -17637.112 -17717.326 -17717.326 310.4372 310.4372 31787.161 31787.161 -766.17229 -766.17229 39000 -17634.944 -17634.944 -17714.354 -17714.354 307.32378 307.32378 31796.682 31796.682 -1625.9961 -1625.9961 Loop time of 10.912 on 1 procs for 1000 steps with 2000 atoms Performance: 7.918 ns/day, 3.031 hours/ns, 91.642 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.767 | 10.767 | 10.767 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024225 | 0.024225 | 0.024225 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10939 | 0.10939 | 0.10939 | 0.0 | 1.00 Other | | 0.01115 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.709074887765, Press = 0.312790628510613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17634.944 -17634.944 -17714.354 -17714.354 307.32378 307.32378 31796.682 31796.682 -1625.9961 -1625.9961 40000 -17635.45 -17635.45 -17715.365 -17715.365 309.27623 309.27623 31777.8 31777.8 237.38262 237.38262 Loop time of 10.9422 on 1 procs for 1000 steps with 2000 atoms Performance: 7.896 ns/day, 3.039 hours/ns, 91.389 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.759 | 10.759 | 10.759 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024137 | 0.024137 | 0.024137 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14765 | 0.14765 | 0.14765 | 0.0 | 1.35 Other | | 0.01114 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.695894551819, Press = -0.470911922086973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17635.45 -17635.45 -17715.365 -17715.365 309.27623 309.27623 31777.8 31777.8 237.38262 237.38262 41000 -17636.974 -17636.974 -17716.589 -17716.589 308.11849 308.11849 31773.14 31773.14 763.17499 763.17499 Loop time of 11.9462 on 1 procs for 1000 steps with 2000 atoms Performance: 7.232 ns/day, 3.318 hours/ns, 83.709 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.623 | 11.623 | 11.623 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024304 | 0.024304 | 0.024304 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26755 | 0.26755 | 0.26755 | 0.0 | 2.24 Other | | 0.0311 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.723050692243, Press = 2.26805807301062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17636.974 -17636.974 -17716.589 -17716.589 308.11849 308.11849 31773.14 31773.14 763.17499 763.17499 42000 -17636.022 -17636.022 -17718.203 -17718.203 318.04835 318.04835 31779.521 31779.521 352.11984 352.11984 Loop time of 12.1948 on 1 procs for 1000 steps with 2000 atoms Performance: 7.085 ns/day, 3.387 hours/ns, 82.002 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.972 | 11.972 | 11.972 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043547 | 0.043547 | 0.043547 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14835 | 0.14835 | 0.14835 | 0.0 | 1.22 Other | | 0.03121 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.723338302792, Press = 0.425300951310162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17636.022 -17636.022 -17718.203 -17718.203 318.04835 318.04835 31779.521 31779.521 352.11984 352.11984 43000 -17637.879 -17637.879 -17717.289 -17717.289 307.3221 307.3221 31783.04 31783.04 -615.54027 -615.54027 Loop time of 10.6673 on 1 procs for 1000 steps with 2000 atoms Performance: 8.100 ns/day, 2.963 hours/ns, 93.745 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.465 | 10.465 | 10.465 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024079 | 0.024079 | 0.024079 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14756 | 0.14756 | 0.14756 | 0.0 | 1.38 Other | | 0.03107 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.761932512015, Press = 1.98592347201494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17637.879 -17637.879 -17717.289 -17717.289 307.3221 307.3221 31783.04 31783.04 -615.54027 -615.54027 44000 -17634.534 -17634.534 -17715.364 -17715.364 312.81899 312.81899 31796.961 31796.961 -1515.6515 -1515.6515 Loop time of 12.2693 on 1 procs for 1000 steps with 2000 atoms Performance: 7.042 ns/day, 3.408 hours/ns, 81.504 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.103 | 12.103 | 12.103 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024213 | 0.024213 | 0.024213 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13114 | 0.13114 | 0.13114 | 0.0 | 1.07 Other | | 0.01113 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111990 ave 111990 max 111990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111990 Ave neighs/atom = 55.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.713013334338, Press = 0.150589278478794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17634.534 -17634.534 -17715.364 -17715.364 312.81899 312.81899 31796.961 31796.961 -1515.6515 -1515.6515 45000 -17637.686 -17637.686 -17719.019 -17719.019 314.76519 314.76519 31760.794 31760.794 1437.1909 1437.1909 Loop time of 10.7602 on 1 procs for 1000 steps with 2000 atoms Performance: 8.030 ns/day, 2.989 hours/ns, 92.935 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.557 | 10.557 | 10.557 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045231 | 0.045231 | 0.045231 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12687 | 0.12687 | 0.12687 | 0.0 | 1.18 Other | | 0.03118 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.671388456989, Press = 0.807696733626544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17637.686 -17637.686 -17719.019 -17719.019 314.76519 314.76519 31760.794 31760.794 1437.1909 1437.1909 46000 -17634.074 -17634.074 -17715.997 -17715.997 317.05088 317.05088 31798.624 31798.624 -1895.3576 -1895.3576 Loop time of 13.4787 on 1 procs for 1000 steps with 2000 atoms Performance: 6.410 ns/day, 3.744 hours/ns, 74.191 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.255 | 13.255 | 13.255 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064119 | 0.064119 | 0.064119 | 0.0 | 0.48 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.80 Other | | 0.05114 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.700955162297, Press = 0.998314145238126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17634.074 -17634.074 -17715.997 -17715.997 317.05088 317.05088 31798.624 31798.624 -1895.3576 -1895.3576 47000 -17636.027 -17636.027 -17715.984 -17715.984 309.44356 309.44356 31786.888 31786.888 -693.46024 -693.46024 Loop time of 12.1114 on 1 procs for 1000 steps with 2000 atoms Performance: 7.134 ns/day, 3.364 hours/ns, 82.567 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.848 | 11.848 | 11.848 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024025 | 0.024025 | 0.024025 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22846 | 0.22846 | 0.22846 | 0.0 | 1.89 Other | | 0.01104 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.71581201189, Press = 0.690591109324474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17636.027 -17636.027 -17715.984 -17715.984 309.44356 309.44356 31786.888 31786.888 -693.46024 -693.46024 48000 -17639.64 -17639.64 -17719.162 -17719.162 307.75843 307.75843 31784.999 31784.999 -1301.7388 -1301.7388 Loop time of 13.5339 on 1 procs for 1000 steps with 2000 atoms Performance: 6.384 ns/day, 3.759 hours/ns, 73.889 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.37 | 13.37 | 13.37 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064029 | 0.064029 | 0.064029 | 0.0 | 0.47 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.088222 | 0.088222 | 0.088222 | 0.0 | 0.65 Other | | 0.01112 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.670137130887, Press = 1.04582312824232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17639.64 -17639.64 -17719.162 -17719.162 307.75843 307.75843 31784.999 31784.999 -1301.7388 -1301.7388 49000 -17634.018 -17634.018 -17715.764 -17715.764 316.36708 316.36708 31778.102 31778.102 -137.6744 -137.6744 Loop time of 13.3872 on 1 procs for 1000 steps with 2000 atoms Performance: 6.454 ns/day, 3.719 hours/ns, 74.698 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.102 | 13.102 | 13.102 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044277 | 0.044277 | 0.044277 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20936 | 0.20936 | 0.20936 | 0.0 | 1.56 Other | | 0.03107 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.613128968753, Press = 0.693808571448511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17634.018 -17634.018 -17715.764 -17715.764 316.36708 316.36708 31778.102 31778.102 -137.6744 -137.6744 50000 -17636.926 -17636.926 -17718.012 -17718.012 313.81099 313.81099 31827.965 31827.965 -5176.6558 -5176.6558 Loop time of 13.7554 on 1 procs for 1000 steps with 2000 atoms Performance: 6.281 ns/day, 3.821 hours/ns, 72.699 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.532 | 13.532 | 13.532 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043915 | 0.043915 | 0.043915 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16871 | 0.16871 | 0.16871 | 0.0 | 1.23 Other | | 0.01104 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.569955787428, Press = 0.236337907156058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17636.926 -17636.926 -17718.012 -17718.012 313.81099 313.81099 31827.965 31827.965 -5176.6558 -5176.6558 51000 -17633.896 -17633.896 -17715.211 -17715.211 314.69747 314.69747 31780.447 31780.447 118.78449 118.78449 Loop time of 13.4987 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.750 hours/ns, 74.081 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.295 | 13.295 | 13.295 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 1.10 Other | | 0.03104 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111985 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.623376593469, Press = -0.519131857509752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17633.896 -17633.896 -17715.211 -17715.211 314.69747 314.69747 31780.447 31780.447 118.78449 118.78449 52000 -17635.83 -17635.83 -17716.457 -17716.457 312.03399 312.03399 31766.161 31766.161 1101.0606 1101.0606 Loop time of 12.9792 on 1 procs for 1000 steps with 2000 atoms Performance: 6.657 ns/day, 3.605 hours/ns, 77.046 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.735 | 12.735 | 12.735 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023916 | 0.023916 | 0.023916 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17958 | 0.17958 | 0.17958 | 0.0 | 1.38 Other | | 0.0411 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111984 ave 111984 max 111984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111984 Ave neighs/atom = 55.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.626132253749, Press = 0.567586364560373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17635.83 -17635.83 -17716.457 -17716.457 312.03399 312.03399 31766.161 31766.161 1101.0606 1101.0606 53000 -17639.17 -17639.17 -17716.805 -17716.805 300.45465 300.45465 31770.047 31770.047 625.60328 625.60328 Loop time of 13.015 on 1 procs for 1000 steps with 2000 atoms Performance: 6.639 ns/day, 3.615 hours/ns, 76.835 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.773 | 12.773 | 12.773 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042679 | 0.042679 | 0.042679 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1683 | 0.1683 | 0.1683 | 0.0 | 1.29 Other | | 0.03105 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.635546442704, Press = 1.74486600074708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17639.17 -17639.17 -17716.805 -17716.805 300.45465 300.45465 31770.047 31770.047 625.60328 625.60328 54000 -17634.146 -17634.146 -17714.52 -17714.52 311.05376 311.05376 31820.454 31820.454 -3665.699 -3665.699 Loop time of 12.9915 on 1 procs for 1000 steps with 2000 atoms Performance: 6.651 ns/day, 3.609 hours/ns, 76.973 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.652 | 12.652 | 12.652 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0642 | 0.0642 | 0.0642 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2638 | 0.2638 | 0.2638 | 0.0 | 2.03 Other | | 0.011 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.636186079348, Press = 0.376400941706844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17634.146 -17634.146 -17714.52 -17714.52 311.05376 311.05376 31820.454 31820.454 -3665.699 -3665.699 55000 -17637.192 -17637.192 -17719.03 -17719.03 316.72098 316.72098 31797.879 31797.879 -1561.9072 -1561.9072 Loop time of 13.132 on 1 procs for 1000 steps with 2000 atoms Performance: 6.579 ns/day, 3.648 hours/ns, 76.150 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.853 | 12.853 | 12.853 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023969 | 0.023969 | 0.023969 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24449 | 0.24449 | 0.24449 | 0.0 | 1.86 Other | | 0.01094 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111987 ave 111987 max 111987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111987 Ave neighs/atom = 55.9935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.671119058424, Press = 1.15078772771697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17637.192 -17637.192 -17719.03 -17719.03 316.72098 316.72098 31797.879 31797.879 -1561.9072 -1561.9072 56000 -17631.65 -17631.65 -17714.337 -17714.337 320.00668 320.00668 31799.266 31799.266 -1564.1838 -1564.1838 Loop time of 13.285 on 1 procs for 1000 steps with 2000 atoms Performance: 6.504 ns/day, 3.690 hours/ns, 75.273 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.039 | 13.039 | 13.039 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055052 | 0.055052 | 0.055052 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17955 | 0.17955 | 0.17955 | 0.0 | 1.35 Other | | 0.01103 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.68762156471, Press = 0.753903210485761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17631.65 -17631.65 -17714.337 -17714.337 320.00668 320.00668 31799.266 31799.266 -1564.1838 -1564.1838 57000 -17637.336 -17637.336 -17716.625 -17716.625 306.85671 306.85671 31770.943 31770.943 946.59319 946.59319 Loop time of 13.2274 on 1 procs for 1000 steps with 2000 atoms Performance: 6.532 ns/day, 3.674 hours/ns, 75.600 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.029 | 13.029 | 13.029 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038156 | 0.038156 | 0.038156 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14945 | 0.14945 | 0.14945 | 0.0 | 1.13 Other | | 0.01129 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.726915784545, Press = 0.548504561465127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17637.336 -17637.336 -17716.625 -17716.625 306.85671 306.85671 31770.943 31770.943 946.59319 946.59319 58000 -17631.918 -17631.918 -17712.05 -17712.05 310.11984 310.11984 31815.419 31815.419 -2808.8759 -2808.8759 Loop time of 13.0412 on 1 procs for 1000 steps with 2000 atoms Performance: 6.625 ns/day, 3.623 hours/ns, 76.680 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.833 | 12.833 | 12.833 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024042 | 0.024042 | 0.024042 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15319 | 0.15319 | 0.15319 | 0.0 | 1.17 Other | | 0.03104 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.733143195031, Press = -0.20748962005918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17631.918 -17631.918 -17712.05 -17712.05 310.11984 310.11984 31815.419 31815.419 -2808.8759 -2808.8759 59000 -17637.633 -17637.633 -17718.013 -17718.013 311.07961 311.07961 31790.08 31790.08 -985.35753 -985.35753 Loop time of 13.027 on 1 procs for 1000 steps with 2000 atoms Performance: 6.632 ns/day, 3.619 hours/ns, 76.764 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.793 | 12.793 | 12.793 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053431 | 0.053431 | 0.053431 | 0.0 | 0.41 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16951 | 0.16951 | 0.16951 | 0.0 | 1.30 Other | | 0.01101 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111986 ave 111986 max 111986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111986 Ave neighs/atom = 55.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.777476494138, Press = -0.0530662620580752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17637.633 -17637.633 -17718.013 -17718.013 311.07961 311.07961 31790.08 31790.08 -985.35753 -985.35753 60000 -17634.856 -17634.856 -17716.659 -17716.659 316.58299 316.58299 31778.392 31778.392 -54.303208 -54.303208 Loop time of 13.0246 on 1 procs for 1000 steps with 2000 atoms Performance: 6.634 ns/day, 3.618 hours/ns, 76.778 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.819 | 12.819 | 12.819 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023827 | 0.023827 | 0.023827 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17042 | 0.17042 | 0.17042 | 0.0 | 1.31 Other | | 0.01098 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.777922663557, Press = 0.557220312258039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17634.856 -17634.856 -17716.659 -17716.659 316.58299 316.58299 31778.392 31778.392 -54.303208 -54.303208 61000 -17636.991 -17636.991 -17715.593 -17715.593 304.19785 304.19785 31765.37 31765.37 1668.0182 1668.0182 Loop time of 13.1233 on 1 procs for 1000 steps with 2000 atoms Performance: 6.584 ns/day, 3.645 hours/ns, 76.200 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.929 | 12.929 | 12.929 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02397 | 0.02397 | 0.02397 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15877 | 0.15877 | 0.15877 | 0.0 | 1.21 Other | | 0.01115 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.71965264267, Press = -0.411966668296614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17636.991 -17636.991 -17715.593 -17715.593 304.19785 304.19785 31765.37 31765.37 1668.0182 1668.0182 62000 -17637.911 -17637.911 -17718.935 -17718.935 313.57012 313.57012 31790.89 31790.89 -1299.2703 -1299.2703 Loop time of 13.0045 on 1 procs for 1000 steps with 2000 atoms Performance: 6.644 ns/day, 3.612 hours/ns, 76.896 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.7 | 12.7 | 12.7 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064475 | 0.064475 | 0.064475 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20872 | 0.20872 | 0.20872 | 0.0 | 1.61 Other | | 0.03092 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111985 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.696432947975, Press = 0.328710022539726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17637.911 -17637.911 -17718.935 -17718.935 313.57012 313.57012 31790.89 31790.89 -1299.2703 -1299.2703 63000 -17633.986 -17633.986 -17714.751 -17714.751 312.56679 312.56679 31803.797 31803.797 -1752.81 -1752.81 Loop time of 13.0483 on 1 procs for 1000 steps with 2000 atoms Performance: 6.622 ns/day, 3.625 hours/ns, 76.638 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.817 | 12.817 | 12.817 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044029 | 0.044029 | 0.044029 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17604 | 0.17604 | 0.17604 | 0.0 | 1.35 Other | | 0.01091 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.659276495696, Press = 0.906576935178522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17633.986 -17633.986 -17714.751 -17714.751 312.56679 312.56679 31803.797 31803.797 -1752.81 -1752.81 64000 -17641.425 -17641.425 -17718.48 -17718.48 298.21194 298.21194 31775.882 31775.882 282.65255 282.65255 Loop time of 13.1238 on 1 procs for 1000 steps with 2000 atoms Performance: 6.583 ns/day, 3.646 hours/ns, 76.197 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.895 | 12.895 | 12.895 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023896 | 0.023896 | 0.023896 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17395 | 0.17395 | 0.17395 | 0.0 | 1.33 Other | | 0.03094 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111985 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.613112543264, Press = -0.245612590260289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17641.425 -17641.425 -17718.48 -17718.48 298.21194 298.21194 31775.882 31775.882 282.65255 282.65255 65000 -17635.435 -17635.435 -17717.807 -17717.807 318.78773 318.78773 31767.797 31767.797 1723.7442 1723.7442 Loop time of 13.1239 on 1 procs for 1000 steps with 2000 atoms Performance: 6.583 ns/day, 3.646 hours/ns, 76.197 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.961 | 12.961 | 12.961 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023606 | 0.023606 | 0.023606 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12835 | 0.12835 | 0.12835 | 0.0 | 0.98 Other | | 0.011 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.615455875282, Press = 0.92843054967896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17635.435 -17635.435 -17717.807 -17717.807 318.78773 318.78773 31767.797 31767.797 1723.7442 1723.7442 66000 -17637.935 -17637.935 -17717.109 -17717.109 306.40949 306.40949 31785.294 31785.294 -623.31935 -623.31935 Loop time of 11.9721 on 1 procs for 1000 steps with 2000 atoms Performance: 7.217 ns/day, 3.326 hours/ns, 83.527 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.809 | 11.809 | 11.809 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023821 | 0.023821 | 0.023821 | 0.0 | 0.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.91 Other | | 0.03099 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111986 ave 111986 max 111986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111986 Ave neighs/atom = 55.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.651310550999, Press = 1.47539051130615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17637.935 -17637.935 -17717.109 -17717.109 306.40949 306.40949 31785.294 31785.294 -623.31935 -623.31935 67000 -17634.297 -17634.297 -17717.036 -17717.036 320.20917 320.20917 31812.465 31812.465 -2540.7946 -2540.7946 Loop time of 11.7733 on 1 procs for 1000 steps with 2000 atoms Performance: 7.339 ns/day, 3.270 hours/ns, 84.938 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.609 | 11.609 | 11.609 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064276 | 0.064276 | 0.064276 | 0.0 | 0.55 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.089366 | 0.089366 | 0.089366 | 0.0 | 0.76 Other | | 0.01094 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.63209255605, Press = -0.0902909679970921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17634.297 -17634.297 -17717.036 -17717.036 320.20917 320.20917 31812.465 31812.465 -2540.7946 -2540.7946 68000 -17638.102 -17638.102 -17719.935 -17719.935 316.70464 316.70464 31779.726 31779.726 -591.1697 -591.1697 Loop time of 12.893 on 1 procs for 1000 steps with 2000 atoms Performance: 6.701 ns/day, 3.581 hours/ns, 77.561 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.65 | 12.65 | 12.65 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023755 | 0.023755 | 0.023755 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16858 | 0.16858 | 0.16858 | 0.0 | 1.31 Other | | 0.05093 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.591725573829, Press = 0.00799047410418413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17638.102 -17638.102 -17719.935 -17719.935 316.70464 316.70464 31779.726 31779.726 -591.1697 -591.1697 69000 -17634.798 -17634.798 -17716.707 -17716.707 316.99642 316.99642 31767.692 31767.692 1484.4812 1484.4812 Loop time of 12.8299 on 1 procs for 1000 steps with 2000 atoms Performance: 6.734 ns/day, 3.564 hours/ns, 77.943 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.647 | 12.647 | 12.647 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043937 | 0.043937 | 0.043937 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12799 | 0.12799 | 0.12799 | 0.0 | 1.00 Other | | 0.01083 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.541540893858, Press = 0.962045819843939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17634.798 -17634.798 -17716.707 -17716.707 316.99642 316.99642 31767.692 31767.692 1484.4812 1484.4812 70000 -17639.09 -17639.09 -17716.479 -17716.479 299.50168 299.50168 31815.955 31815.955 -3179.2295 -3179.2295 Loop time of 12.239 on 1 procs for 1000 steps with 2000 atoms Performance: 7.059 ns/day, 3.400 hours/ns, 81.706 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.916 | 11.916 | 11.916 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063847 | 0.063847 | 0.063847 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20852 | 0.20852 | 0.20852 | 0.0 | 1.70 Other | | 0.05092 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.506148062537, Press = 0.707544595623131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17639.09 -17639.09 -17716.479 -17716.479 299.50168 299.50168 31815.955 31815.955 -3179.2295 -3179.2295 71000 -17634.903 -17634.903 -17716.602 -17716.602 316.18387 316.18387 31777.842 31777.842 721.60916 721.60916 Loop time of 11.8087 on 1 procs for 1000 steps with 2000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.683 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.646 | 11.646 | 11.646 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02371 | 0.02371 | 0.02371 | 0.0 | 0.20 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.12842 | 0.12842 | 0.12842 | 0.0 | 1.09 Other | | 0.01077 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.482799915432, Press = -0.155342457256208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17634.903 -17634.903 -17716.602 -17716.602 316.18387 316.18387 31777.842 31777.842 721.60916 721.60916 72000 -17639.647 -17639.647 -17717.353 -17717.353 300.7308 300.7308 31764.266 31764.266 856.14437 856.14437 Loop time of 12.6899 on 1 procs for 1000 steps with 2000 atoms Performance: 6.809 ns/day, 3.525 hours/ns, 78.803 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.487 | 12.487 | 12.487 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043831 | 0.043831 | 0.043831 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 1.17 Other | | 0.01086 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.439196184114, Press = 0.219664067630678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17639.647 -17639.647 -17717.353 -17717.353 300.7308 300.7308 31764.266 31764.266 856.14437 856.14437 73000 -17638.317 -17638.317 -17718.159 -17718.159 308.99694 308.99694 31793.389 31793.389 -1552.6409 -1552.6409 Loop time of 12.6389 on 1 procs for 1000 steps with 2000 atoms Performance: 6.836 ns/day, 3.511 hours/ns, 79.121 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.396 | 12.396 | 12.396 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043329 | 0.043329 | 0.043329 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16907 | 0.16907 | 0.16907 | 0.0 | 1.34 Other | | 0.03076 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.440624455968, Press = 0.48865296703717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17638.317 -17638.317 -17718.159 -17718.159 308.99694 308.99694 31793.389 31793.389 -1552.6409 -1552.6409 74000 -17636.558 -17636.558 -17716.912 -17716.912 310.97746 310.97746 31805.744 31805.744 -2571.1453 -2571.1453 Loop time of 12.1309 on 1 procs for 1000 steps with 2000 atoms Performance: 7.122 ns/day, 3.370 hours/ns, 82.434 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.907 | 11.907 | 11.907 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043677 | 0.043677 | 0.043677 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16891 | 0.16891 | 0.16891 | 0.0 | 1.39 Other | | 0.0109 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.431902557999, Press = 0.204776857702041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17636.558 -17636.558 -17716.912 -17716.912 310.97746 310.97746 31805.744 31805.744 -2571.1453 -2571.1453 75000 -17629.792 -17629.792 -17715.302 -17715.302 330.93173 330.93173 31778.063 31778.063 277.13773 277.13773 Loop time of 12.1329 on 1 procs for 1000 steps with 2000 atoms Performance: 7.121 ns/day, 3.370 hours/ns, 82.421 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.795 | 11.795 | 11.795 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043625 | 0.043625 | 0.043625 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2529 | 0.2529 | 0.2529 | 0.0 | 2.08 Other | | 0.04138 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111986 ave 111986 max 111986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111986 Ave neighs/atom = 55.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.434884382849, Press = -0.370650901591638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17629.792 -17629.792 -17715.302 -17715.302 330.93173 330.93173 31778.063 31778.063 277.13773 277.13773 76000 -17636.159 -17636.159 -17718.842 -17718.842 319.99269 319.99269 31757.842 31757.842 1707.9923 1707.9923 Loop time of 12.9259 on 1 procs for 1000 steps with 2000 atoms Performance: 6.684 ns/day, 3.591 hours/ns, 77.364 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.707 | 12.707 | 12.707 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068269 | 0.068269 | 0.068269 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11927 | 0.11927 | 0.11927 | 0.0 | 0.92 Other | | 0.03094 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.487579963024, Press = 0.398381121738467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17636.159 -17636.159 -17718.842 -17718.842 319.99269 319.99269 31757.842 31757.842 1707.9923 1707.9923 77000 -17635.217 -17635.217 -17715.736 -17715.736 311.6152 311.6152 31776.6 31776.6 546.27816 546.27816 Loop time of 11.9604 on 1 procs for 1000 steps with 2000 atoms Performance: 7.224 ns/day, 3.322 hours/ns, 83.610 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.797 | 11.797 | 11.797 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043496 | 0.043496 | 0.043496 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10937 | 0.10937 | 0.10937 | 0.0 | 0.91 Other | | 0.01096 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.483996533591, Press = 0.59531194589614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17635.217 -17635.217 -17715.736 -17715.736 311.6152 311.6152 31776.6 31776.6 546.27816 546.27816 78000 -17638.459 -17638.459 -17716.301 -17716.301 301.25905 301.25905 31788.164 31788.164 -1487.4672 -1487.4672 Loop time of 12.3536 on 1 procs for 1000 steps with 2000 atoms Performance: 6.994 ns/day, 3.432 hours/ns, 80.948 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.17 | 12.17 | 12.17 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043567 | 0.043567 | 0.043567 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10953 | 0.10953 | 0.10953 | 0.0 | 0.89 Other | | 0.03075 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.473568564089, Press = -0.0250770232548722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17638.459 -17638.459 -17716.301 -17716.301 301.25905 301.25905 31788.164 31788.164 -1487.4672 -1487.4672 79000 -17635.919 -17635.919 -17717.828 -17717.828 316.99675 316.99675 31781.532 31781.532 -358.10602 -358.10602 Loop time of 10.6246 on 1 procs for 1000 steps with 2000 atoms Performance: 8.132 ns/day, 2.951 hours/ns, 94.121 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.371 | 10.371 | 10.371 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063606 | 0.063606 | 0.063606 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15904 | 0.15904 | 0.15904 | 0.0 | 1.50 Other | | 0.03088 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111987 ave 111987 max 111987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111987 Ave neighs/atom = 55.9935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.433160081945, Press = 0.527619610739675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17635.919 -17635.919 -17717.828 -17717.828 316.99675 316.99675 31781.532 31781.532 -358.10602 -358.10602 80000 -17634.651 -17634.651 -17716.581 -17716.581 317.07716 317.07716 31743.816 31743.816 3390.0434 3390.0434 Loop time of 12.4239 on 1 procs for 1000 steps with 2000 atoms Performance: 6.954 ns/day, 3.451 hours/ns, 80.490 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.239 | 12.239 | 12.239 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023579 | 0.023579 | 0.023579 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 1.21 Other | | 0.01104 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.424946645426, Press = 0.864647514861598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17634.651 -17634.651 -17716.581 -17716.581 317.07716 317.07716 31743.816 31743.816 3390.0434 3390.0434 81000 -17636.843 -17636.843 -17718.345 -17718.345 315.42032 315.42032 31778.201 31778.201 -280.0056 -280.0056 Loop time of 11.6107 on 1 procs for 1000 steps with 2000 atoms Performance: 7.441 ns/day, 3.225 hours/ns, 86.128 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.273 | 11.273 | 11.273 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063685 | 0.063685 | 0.063685 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24351 | 0.24351 | 0.24351 | 0.0 | 2.10 Other | | 0.03087 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.387033286054, Press = 0.460948098512106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17636.843 -17636.843 -17718.345 -17718.345 315.42032 315.42032 31778.201 31778.201 -280.0056 -280.0056 82000 -17635.065 -17635.065 -17718.208 -17718.208 321.76998 321.76998 31811.46 31811.46 -3032.8024 -3032.8024 Loop time of 12.4345 on 1 procs for 1000 steps with 2000 atoms Performance: 6.948 ns/day, 3.454 hours/ns, 80.422 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.142 | 12.142 | 12.142 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043805 | 0.043805 | 0.043805 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23719 | 0.23719 | 0.23719 | 0.0 | 1.91 Other | | 0.01101 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.363115070699, Press = -0.391422533371867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17635.065 -17635.065 -17718.208 -17718.208 321.76998 321.76998 31811.46 31811.46 -3032.8024 -3032.8024 83000 -17638.578 -17638.578 -17717.76 -17717.76 306.44094 306.44094 31744.194 31744.194 3324.4418 3324.4418 Loop time of 12.8427 on 1 procs for 1000 steps with 2000 atoms Performance: 6.728 ns/day, 3.567 hours/ns, 77.866 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.597 | 12.597 | 12.597 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064045 | 0.064045 | 0.064045 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17099 | 0.17099 | 0.17099 | 0.0 | 1.33 Other | | 0.01085 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111990 ave 111990 max 111990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111990 Ave neighs/atom = 55.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.335659160165, Press = -0.316206056527714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17638.578 -17638.578 -17717.76 -17717.76 306.44094 306.44094 31744.194 31744.194 3324.4418 3324.4418 84000 -17634.044 -17634.044 -17715.685 -17715.685 315.95879 315.95879 31782.582 31782.582 10.889022 10.889022 Loop time of 12.6944 on 1 procs for 1000 steps with 2000 atoms Performance: 6.806 ns/day, 3.526 hours/ns, 78.775 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.49 | 12.49 | 12.49 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044273 | 0.044273 | 0.044273 | 0.0 | 0.35 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 1.18 Other | | 0.01105 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111990 ave 111990 max 111990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111990 Ave neighs/atom = 55.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.325488429465, Press = 0.579977373027443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17634.044 -17634.044 -17715.685 -17715.685 315.95879 315.95879 31782.582 31782.582 10.889022 10.889022 85000 -17636.622 -17636.622 -17715.928 -17715.928 306.92353 306.92353 31783.6 31783.6 251.42198 251.42198 Loop time of 12.8814 on 1 procs for 1000 steps with 2000 atoms Performance: 6.707 ns/day, 3.578 hours/ns, 77.631 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.659 | 12.659 | 12.659 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043739 | 0.043739 | 0.043739 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16793 | 0.16793 | 0.16793 | 0.0 | 1.30 Other | | 0.01077 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.291600000248, Press = 0.732381318043022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17636.622 -17636.622 -17715.928 -17715.928 306.92353 306.92353 31783.6 31783.6 251.42198 251.42198 86000 -17636.711 -17636.711 -17715.737 -17715.737 305.83939 305.83939 31765.567 31765.567 1108.1043 1108.1043 Loop time of 12.948 on 1 procs for 1000 steps with 2000 atoms Performance: 6.673 ns/day, 3.597 hours/ns, 77.232 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.744 | 12.744 | 12.744 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063759 | 0.063759 | 0.063759 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12947 | 0.12947 | 0.12947 | 0.0 | 1.00 Other | | 0.01084 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111985 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.291840343186, Press = 0.784581558536005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17636.711 -17636.711 -17715.737 -17715.737 305.83939 305.83939 31765.567 31765.567 1108.1043 1108.1043 87000 -17633.852 -17633.852 -17715.783 -17715.783 317.07957 317.07957 31784.109 31784.109 -166.61422 -166.61422 Loop time of 12.7784 on 1 procs for 1000 steps with 2000 atoms Performance: 6.761 ns/day, 3.550 hours/ns, 78.257 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.496 | 12.496 | 12.496 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043572 | 0.043572 | 0.043572 | 0.0 | 0.34 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18819 | 0.18819 | 0.18819 | 0.0 | 1.47 Other | | 0.05088 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111982 ave 111982 max 111982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111982 Ave neighs/atom = 55.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.291342231743, Press = 0.905163855382259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17633.852 -17633.852 -17715.783 -17715.783 317.07957 317.07957 31784.109 31784.109 -166.61422 -166.61422 88000 -17636.755 -17636.755 -17716.874 -17716.874 310.0687 310.0687 31788.614 31788.614 -1037.0448 -1037.0448 Loop time of 12.2239 on 1 procs for 1000 steps with 2000 atoms Performance: 7.068 ns/day, 3.396 hours/ns, 81.807 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.08 | 12.08 | 12.08 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043914 | 0.043914 | 0.043914 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088606 | 0.088606 | 0.088606 | 0.0 | 0.72 Other | | 0.01088 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.305292208122, Press = -0.51666651782568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17636.755 -17636.755 -17716.874 -17716.874 310.0687 310.0687 31788.614 31788.614 -1037.0448 -1037.0448 89000 -17635.856 -17635.856 -17716.722 -17716.722 312.96007 312.96007 31752.269 31752.269 3179.6598 3179.6598 Loop time of 12.9402 on 1 procs for 1000 steps with 2000 atoms Performance: 6.677 ns/day, 3.594 hours/ns, 77.279 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.666 | 12.666 | 12.666 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064283 | 0.064283 | 0.064283 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19862 | 0.19862 | 0.19862 | 0.0 | 1.53 Other | | 0.01091 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.343160597359, Press = 0.245774760750433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17635.856 -17635.856 -17716.722 -17716.722 312.96007 312.96007 31752.269 31752.269 3179.6598 3179.6598 90000 -17633.908 -17633.908 -17715.267 -17715.267 314.86639 314.86639 31790.231 31790.231 -825.43768 -825.43768 Loop time of 12.0778 on 1 procs for 1000 steps with 2000 atoms Performance: 7.154 ns/day, 3.355 hours/ns, 82.796 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.81 | 11.81 | 11.81 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067725 | 0.067725 | 0.067725 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18899 | 0.18899 | 0.18899 | 0.0 | 1.56 Other | | 0.01078 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.348816695331, Press = 0.490562251798071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17633.908 -17633.908 -17715.267 -17715.267 314.86639 314.86639 31790.231 31790.231 -825.43768 -825.43768 91000 -17637.95 -17637.95 -17719.386 -17719.386 315.16905 315.16905 31802.855 31802.855 -2287.6434 -2287.6434 Loop time of 12.8892 on 1 procs for 1000 steps with 2000 atoms Performance: 6.703 ns/day, 3.580 hours/ns, 77.584 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.705 | 12.705 | 12.705 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023993 | 0.023993 | 0.023993 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14938 | 0.14938 | 0.14938 | 0.0 | 1.16 Other | | 0.01101 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.360542028954, Press = 0.0855823150227661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17637.95 -17637.95 -17719.386 -17719.386 315.16905 315.16905 31802.855 31802.855 -2287.6434 -2287.6434 92000 -17635.092 -17635.092 -17717.309 -17717.309 318.18897 318.18897 31778.388 31778.388 147.74147 147.74147 Loop time of 12.7486 on 1 procs for 1000 steps with 2000 atoms Performance: 6.777 ns/day, 3.541 hours/ns, 78.440 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.453 | 12.453 | 12.453 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043515 | 0.043515 | 0.043515 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24127 | 0.24127 | 0.24127 | 0.0 | 1.89 Other | | 0.01084 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.370162822041, Press = -0.167721345181747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17635.092 -17635.092 -17717.309 -17717.309 318.18897 318.18897 31778.388 31778.388 147.74147 147.74147 93000 -17635.602 -17635.602 -17718.83 -17718.83 322.10116 322.10116 31790.693 31790.693 -1721.4373 -1721.4373 Loop time of 11.6054 on 1 procs for 1000 steps with 2000 atoms Performance: 7.445 ns/day, 3.224 hours/ns, 86.167 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.382 | 11.382 | 11.382 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063687 | 0.063687 | 0.063687 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 1.28 Other | | 0.01067 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.400059146595, Press = 1.06111619724202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17635.602 -17635.602 -17718.83 -17718.83 322.10116 322.10116 31790.693 31790.693 -1721.4373 -1721.4373 94000 -17633.708 -17633.708 -17716.401 -17716.401 320.02718 320.02718 31778.434 31778.434 711.7983 711.7983 Loop time of 11.2879 on 1 procs for 1000 steps with 2000 atoms Performance: 7.654 ns/day, 3.136 hours/ns, 88.590 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063416 | 0.063416 | 0.063416 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.249 | 0.249 | 0.249 | 0.0 | 2.21 Other | | 0.03087 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111981 ave 111981 max 111981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111981 Ave neighs/atom = 55.9905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407716472311, Press = -0.217727742360452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17633.708 -17633.708 -17716.401 -17716.401 320.02718 320.02718 31778.434 31778.434 711.7983 711.7983 95000 -17637.416 -17637.416 -17719.385 -17719.385 317.22892 317.22892 31742.531 31742.531 3263.891 3263.891 Loop time of 10.921 on 1 procs for 1000 steps with 2000 atoms Performance: 7.911 ns/day, 3.034 hours/ns, 91.567 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.777 | 10.777 | 10.777 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043385 | 0.043385 | 0.043385 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.089798 | 0.089798 | 0.089798 | 0.0 | 0.82 Other | | 0.01086 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.423650086859, Press = 1.24807206339232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17637.416 -17637.416 -17719.385 -17719.385 317.22892 317.22892 31742.531 31742.531 3263.891 3263.891 96000 -17633.242 -17633.242 -17716.346 -17716.346 321.62197 321.62197 31793.865 31793.865 -1348.4017 -1348.4017 Loop time of 12.7016 on 1 procs for 1000 steps with 2000 atoms Performance: 6.802 ns/day, 3.528 hours/ns, 78.730 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.418 | 12.418 | 12.418 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04338 | 0.04338 | 0.04338 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20885 | 0.20885 | 0.20885 | 0.0 | 1.64 Other | | 0.03085 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.444985869525, Press = 0.751539247738592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17633.242 -17633.242 -17716.346 -17716.346 321.62197 321.62197 31793.865 31793.865 -1348.4017 -1348.4017 97000 -17635.71 -17635.71 -17716.581 -17716.581 312.97976 312.97976 31800.752 31800.752 -2339.819 -2339.819 Loop time of 11.4888 on 1 procs for 1000 steps with 2000 atoms Performance: 7.520 ns/day, 3.191 hours/ns, 87.041 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.286 | 11.286 | 11.286 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043392 | 0.043392 | 0.043392 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 1.30 Other | | 0.01069 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.441420617336, Press = -0.171425531220411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17635.71 -17635.71 -17716.581 -17716.581 312.97976 312.97976 31800.752 31800.752 -2339.819 -2339.819 98000 -17635.649 -17635.649 -17718.053 -17718.053 318.91139 318.91139 31721.433 31721.433 6067.1415 6067.1415 Loop time of 12.1673 on 1 procs for 1000 steps with 2000 atoms Performance: 7.101 ns/day, 3.380 hours/ns, 82.187 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.933 | 11.933 | 11.933 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053561 | 0.053561 | 0.053561 | 0.0 | 0.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16984 | 0.16984 | 0.16984 | 0.0 | 1.40 Other | | 0.01081 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.434213845295, Press = 0.249081742291765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17635.649 -17635.649 -17718.053 -17718.053 318.91139 318.91139 31721.433 31721.433 6067.1415 6067.1415 99000 -17635.937 -17635.937 -17717.741 -17717.741 316.58954 316.58954 31793.385 31793.385 -757.94911 -757.94911 Loop time of 11.9859 on 1 procs for 1000 steps with 2000 atoms Performance: 7.208 ns/day, 3.329 hours/ns, 83.431 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.732 | 11.732 | 11.732 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043371 | 0.043371 | 0.043371 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17968 | 0.17968 | 0.17968 | 0.0 | 1.50 Other | | 0.03076 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.441078952304, Press = 0.210317643977524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17635.937 -17635.937 -17717.741 -17717.741 316.58954 316.58954 31793.385 31793.385 -757.94911 -757.94911 100000 -17636.196 -17636.196 -17716.401 -17716.401 310.40261 310.40261 31769.534 31769.534 1153.9053 1153.9053 Loop time of 9.64462 on 1 procs for 1000 steps with 2000 atoms Performance: 8.958 ns/day, 2.679 hours/ns, 103.685 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4201 | 9.4201 | 9.4201 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043339 | 0.043339 | 0.043339 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15036 | 0.15036 | 0.15036 | 0.0 | 1.56 Other | | 0.03076 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.439624391272, Press = 0.256310823857457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17636.196 -17636.196 -17716.401 -17716.401 310.40261 310.40261 31769.534 31769.534 1153.9053 1153.9053 101000 -17632.817 -17632.817 -17715.611 -17715.611 320.42065 320.42065 31771.405 31771.405 1067.9926 1067.9926 Loop time of 9.58352 on 1 procs for 1000 steps with 2000 atoms Performance: 9.015 ns/day, 2.662 hours/ns, 104.346 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4204 | 9.4204 | 9.4204 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043645 | 0.043645 | 0.043645 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10865 | 0.10865 | 0.10865 | 0.0 | 1.13 Other | | 0.01084 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111987 ave 111987 max 111987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111987 Ave neighs/atom = 55.9935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.430217901599, Press = -0.245045199703106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17632.817 -17632.817 -17715.611 -17715.611 320.42065 320.42065 31771.405 31771.405 1067.9926 1067.9926 102000 -17637.293 -17637.293 -17718.055 -17718.055 312.5569 312.5569 31754.841 31754.841 2327.2619 2327.2619 Loop time of 11.5379 on 1 procs for 1000 steps with 2000 atoms Performance: 7.488 ns/day, 3.205 hours/ns, 86.671 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.333 | 11.333 | 11.333 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17044 | 0.17044 | 0.17044 | 0.0 | 1.48 Other | | 0.01099 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.427158557128, Press = 0.281038038709111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17637.293 -17637.293 -17718.055 -17718.055 312.5569 312.5569 31754.841 31754.841 2327.2619 2327.2619 103000 -17637.445 -17637.445 -17718.011 -17718.011 311.79654 311.79654 31781.926 31781.926 -599.33236 -599.33236 Loop time of 12.7594 on 1 procs for 1000 steps with 2000 atoms Performance: 6.771 ns/day, 3.544 hours/ns, 78.374 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.534 | 12.534 | 12.534 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023574 | 0.023574 | 0.023574 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19057 | 0.19057 | 0.19057 | 0.0 | 1.49 Other | | 0.01076 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.390202591156, Press = 0.556694988022466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17637.445 -17637.445 -17718.011 -17718.011 311.79654 311.79654 31781.926 31781.926 -599.33236 -599.33236 104000 -17635.937 -17635.937 -17717.394 -17717.394 315.24778 315.24778 31771.83 31771.83 892.21451 892.21451 Loop time of 10.7135 on 1 procs for 1000 steps with 2000 atoms Performance: 8.065 ns/day, 2.976 hours/ns, 93.340 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043678 | 0.043678 | 0.043678 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20048 | 0.20048 | 0.20048 | 0.0 | 1.87 Other | | 0.03103 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.388325867013, Press = 0.0333918472834529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17635.937 -17635.937 -17717.394 -17717.394 315.24778 315.24778 31771.83 31771.83 892.21451 892.21451 105000 -17634.083 -17634.083 -17714.772 -17714.772 312.27539 312.27539 31786.819 31786.819 -806.19432 -806.19432 Loop time of 11.0894 on 1 procs for 1000 steps with 2000 atoms Performance: 7.791 ns/day, 3.080 hours/ns, 90.176 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043438 | 0.043438 | 0.043438 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11924 | 0.11924 | 0.11924 | 0.0 | 1.08 Other | | 0.01084 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.378776086323, Press = -0.0480988915314843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17634.083 -17634.083 -17714.772 -17714.772 312.27539 312.27539 31786.819 31786.819 -806.19432 -806.19432 106000 -17636.58 -17636.58 -17718.025 -17718.025 315.20174 315.20174 31727.365 31727.365 5163.9107 5163.9107 Loop time of 11.9627 on 1 procs for 1000 steps with 2000 atoms Performance: 7.222 ns/day, 3.323 hours/ns, 83.593 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.658 | 11.658 | 11.658 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083642 | 0.083642 | 0.083642 | 0.0 | 0.70 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20983 | 0.20983 | 0.20983 | 0.0 | 1.75 Other | | 0.01079 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111985 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.379161218832, Press = 0.203992084540261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17636.58 -17636.58 -17718.025 -17718.025 315.20174 315.20174 31727.365 31727.365 5163.9107 5163.9107 107000 -17634.683 -17634.683 -17714.722 -17714.722 309.75717 309.75717 31766.958 31766.958 1406.7055 1406.7055 Loop time of 10.8537 on 1 procs for 1000 steps with 2000 atoms Performance: 7.960 ns/day, 3.015 hours/ns, 92.135 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.63 | 10.63 | 10.63 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063455 | 0.063455 | 0.063455 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14999 | 0.14999 | 0.14999 | 0.0 | 1.38 Other | | 0.01068 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.37491676074, Press = 0.509797902046419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17634.683 -17634.683 -17714.722 -17714.722 309.75717 309.75717 31766.958 31766.958 1406.7055 1406.7055 108000 -17635.985 -17635.985 -17717.552 -17717.552 315.67414 315.67414 31821.518 31821.518 -4224.9526 -4224.9526 Loop time of 11.4953 on 1 procs for 1000 steps with 2000 atoms Performance: 7.516 ns/day, 3.193 hours/ns, 86.992 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.26 | 11.26 | 11.26 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063456 | 0.063456 | 0.063456 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 1.40 Other | | 0.01134 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111987 ave 111987 max 111987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111987 Ave neighs/atom = 55.9935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.371301041774, Press = 0.334632850085867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17635.985 -17635.985 -17717.552 -17717.552 315.67414 315.67414 31821.518 31821.518 -4224.9526 -4224.9526 109000 -17637.029 -17637.029 -17716.968 -17716.968 309.37018 309.37018 31772.199 31772.199 437.85537 437.85537 Loop time of 12.7854 on 1 procs for 1000 steps with 2000 atoms Performance: 6.758 ns/day, 3.551 hours/ns, 78.215 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.53 | 12.53 | 12.53 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073666 | 0.073666 | 0.073666 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17058 | 0.17058 | 0.17058 | 0.0 | 1.33 Other | | 0.01087 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.337466710496, Press = 0.385482876134317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17637.029 -17637.029 -17716.968 -17716.968 309.37018 309.37018 31772.199 31772.199 437.85537 437.85537 110000 -17633.782 -17633.782 -17714.374 -17714.374 311.89619 311.89619 31780.374 31780.374 256.83812 256.83812 Loop time of 11.288 on 1 procs for 1000 steps with 2000 atoms Performance: 7.654 ns/day, 3.136 hours/ns, 88.590 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.104 | 11.104 | 11.104 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04378 | 0.04378 | 0.04378 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10961 | 0.10961 | 0.10961 | 0.0 | 0.97 Other | | 0.03067 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.351287388186, Press = 0.311349849182976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17633.782 -17633.782 -17714.374 -17714.374 311.89619 311.89619 31780.374 31780.374 256.83812 256.83812 111000 -17636.536 -17636.536 -17715.967 -17715.967 307.40869 307.40869 31777.359 31777.359 100.56239 100.56239 Loop time of 11.0107 on 1 procs for 1000 steps with 2000 atoms Performance: 7.847 ns/day, 3.059 hours/ns, 90.821 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024109 | 0.024109 | 0.024109 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.089942 | 0.089942 | 0.089942 | 0.0 | 0.82 Other | | 0.03092 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.361859189343, Press = 0.996242543950829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17636.536 -17636.536 -17715.967 -17715.967 307.40869 307.40869 31777.359 31777.359 100.56239 100.56239 112000 -17632.035 -17632.035 -17714.287 -17714.287 318.323 318.323 31809.697 31809.697 -2701.2362 -2701.2362 Loop time of 11.4301 on 1 procs for 1000 steps with 2000 atoms Performance: 7.559 ns/day, 3.175 hours/ns, 87.488 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.226 | 11.226 | 11.226 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043662 | 0.043662 | 0.043662 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14985 | 0.14985 | 0.14985 | 0.0 | 1.31 Other | | 0.01088 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.379669541852, Press = 0.564841170911572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17632.035 -17632.035 -17714.287 -17714.287 318.323 318.323 31809.697 31809.697 -2701.2362 -2701.2362 113000 -17636.782 -17636.782 -17717.447 -17717.447 312.18451 312.18451 31789.074 31789.074 -1026.0035 -1026.0035 Loop time of 11.5053 on 1 procs for 1000 steps with 2000 atoms Performance: 7.510 ns/day, 3.196 hours/ns, 86.917 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.321 | 11.321 | 11.321 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023274 | 0.023274 | 0.023274 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.11051 | 0.11051 | 0.11051 | 0.0 | 0.96 Other | | 0.05084 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111980 ave 111980 max 111980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111980 Ave neighs/atom = 55.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.382242411083, Press = 0.122428313864786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17636.782 -17636.782 -17717.447 -17717.447 312.18451 312.18451 31789.074 31789.074 -1026.0035 -1026.0035 114000 -17635.597 -17635.597 -17716.171 -17716.171 311.83145 311.83145 31731.464 31731.464 4251.3918 4251.3918 Loop time of 12.7676 on 1 procs for 1000 steps with 2000 atoms Performance: 6.767 ns/day, 3.547 hours/ns, 78.323 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.564 | 12.564 | 12.564 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02333 | 0.02333 | 0.02333 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 1.17 Other | | 0.03081 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.405667406885, Press = 0.141312920832142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17635.597 -17635.597 -17716.171 -17716.171 311.83145 311.83145 31731.464 31731.464 4251.3918 4251.3918 115000 -17638.007 -17638.007 -17718.031 -17718.031 309.70168 309.70168 31787.531 31787.531 -916.32023 -916.32023 Loop time of 12.7755 on 1 procs for 1000 steps with 2000 atoms Performance: 6.763 ns/day, 3.549 hours/ns, 78.275 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.492 | 12.492 | 12.492 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04364 | 0.04364 | 0.04364 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20919 | 0.20919 | 0.20919 | 0.0 | 1.64 Other | | 0.03104 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111990 ave 111990 max 111990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111990 Ave neighs/atom = 55.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.396649283389, Press = 0.951182184445241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17638.007 -17638.007 -17718.031 -17718.031 309.70168 309.70168 31787.531 31787.531 -916.32023 -916.32023 116000 -17634.717 -17634.717 -17717.276 -17717.276 319.51256 319.51256 31768.106 31768.106 1136.0275 1136.0275 Loop time of 12.1669 on 1 procs for 1000 steps with 2000 atoms Performance: 7.101 ns/day, 3.380 hours/ns, 82.190 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.004 | 12.004 | 12.004 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02355 | 0.02355 | 0.02355 | 0.0 | 0.19 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.1286 | 0.1286 | 0.1286 | 0.0 | 1.06 Other | | 0.0107 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111984 ave 111984 max 111984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111984 Ave neighs/atom = 55.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.377600411135, Press = 0.458624490254609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17634.717 -17634.717 -17717.276 -17717.276 319.51256 319.51256 31768.106 31768.106 1136.0275 1136.0275 117000 -17639.045 -17639.045 -17719.402 -17719.402 310.98988 310.98988 31780.515 31780.515 -238.8453 -238.8453 Loop time of 12.4579 on 1 procs for 1000 steps with 2000 atoms Performance: 6.935 ns/day, 3.461 hours/ns, 80.271 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.255 | 12.255 | 12.255 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04361 | 0.04361 | 0.04361 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 1.19 Other | | 0.01069 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.363838772002, Press = 0.980034446854539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17639.045 -17639.045 -17719.402 -17719.402 310.98988 310.98988 31780.515 31780.515 -238.8453 -238.8453 118000 -17637.985 -17637.985 -17719.691 -17719.691 316.20941 316.20941 31790.923 31790.923 -1182.9681 -1182.9681 Loop time of 10.6853 on 1 procs for 1000 steps with 2000 atoms Performance: 8.086 ns/day, 2.968 hours/ns, 93.586 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.484 | 10.484 | 10.484 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040553 | 0.040553 | 0.040553 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1304 | 0.1304 | 0.1304 | 0.0 | 1.22 Other | | 0.03078 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.366458932239, Press = 0.166721699625974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17637.985 -17637.985 -17719.691 -17719.691 316.20941 316.20941 31790.923 31790.923 -1182.9681 -1182.9681 119000 -17633.902 -17633.902 -17715.904 -17715.904 317.35926 317.35926 31773.525 31773.525 633.56301 633.56301 Loop time of 11.2272 on 1 procs for 1000 steps with 2000 atoms Performance: 7.696 ns/day, 3.119 hours/ns, 89.069 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043307 | 0.043307 | 0.043307 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15429 | 0.15429 | 0.15429 | 0.0 | 1.37 Other | | 0.01074 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.364816362719, Press = 0.198576981303012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17633.902 -17633.902 -17715.904 -17715.904 317.35926 317.35926 31773.525 31773.525 633.56301 633.56301 120000 -17638.444 -17638.444 -17719.677 -17719.677 314.38171 314.38171 31779.102 31779.102 -574.77285 -574.77285 Loop time of 10.5434 on 1 procs for 1000 steps with 2000 atoms Performance: 8.195 ns/day, 2.929 hours/ns, 94.846 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.359 | 10.359 | 10.359 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023593 | 0.023593 | 0.023593 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12992 | 0.12992 | 0.12992 | 0.0 | 1.23 Other | | 0.03057 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111993 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.343132639353, Press = 0.23640050628492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17638.444 -17638.444 -17719.677 -17719.677 314.38171 314.38171 31779.102 31779.102 -574.77285 -574.77285 121000 -17635.683 -17635.683 -17717.394 -17717.394 316.22816 316.22816 31766.42 31766.42 1219.2389 1219.2389 Loop time of 9.47088 on 1 procs for 1000 steps with 2000 atoms Performance: 9.123 ns/day, 2.631 hours/ns, 105.587 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3067 | 9.3067 | 9.3067 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043165 | 0.043165 | 0.043165 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11005 | 0.11005 | 0.11005 | 0.0 | 1.16 Other | | 0.01091 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.338754327272, Press = -0.295136989688032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17635.683 -17635.683 -17717.394 -17717.394 316.22816 316.22816 31766.42 31766.42 1219.2389 1219.2389 122000 -17634.977 -17634.977 -17715.384 -17715.384 311.18558 311.18558 31747.623 31747.623 3027.2105 3027.2105 Loop time of 10.4806 on 1 procs for 1000 steps with 2000 atoms Performance: 8.244 ns/day, 2.911 hours/ns, 95.414 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.237 | 10.237 | 10.237 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023234 | 0.023234 | 0.023234 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16982 | 0.16982 | 0.16982 | 0.0 | 1.62 Other | | 0.05071 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.317956689814, Press = 0.806909077259353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17634.977 -17634.977 -17715.384 -17715.384 311.18558 311.18558 31747.623 31747.623 3027.2105 3027.2105 123000 -17639.655 -17639.655 -17719.039 -17719.039 307.22366 307.22366 31778.427 31778.427 -306.52555 -306.52555 Loop time of 10.8771 on 1 procs for 1000 steps with 2000 atoms Performance: 7.943 ns/day, 3.021 hours/ns, 91.936 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.693 | 10.693 | 10.693 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063079 | 0.063079 | 0.063079 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11044 | 0.11044 | 0.11044 | 0.0 | 1.02 Other | | 0.01077 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111991 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 31779.852230183 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0