# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8809780403971668*${_u_distance} variable latticeconst_converted equal 2.8809780403971668*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88097804039717 Lattice spacing in x,y,z = 2.8809780 2.8809780 2.8809780 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809780 28.809780 28.809780) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_000 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23912.2170404509 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23912.2170404509/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23912.2170404509/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23912.2170404509/(1*1*${_u_distance}) variable V0_metal equal 23912.2170404509/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23912.2170404509*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23912.2170404509 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8119.0849 -8119.0849 -8200 -8200 313.15 313.15 23912.217 23912.217 3614.3172 3614.3172 1000 -8034.7316 -8034.7316 -8116.9191 -8116.9191 318.07431 318.07431 24192.555 24192.555 -939.11447 -939.11447 Loop time of 38.9916 on 1 procs for 1000 steps with 2000 atoms Performance: 2.216 ns/day, 10.831 hours/ns, 25.647 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.873 | 38.873 | 38.873 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025122 | 0.025122 | 0.025122 | 0.0 | 0.06 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.082678 | 0.082678 | 0.082678 | 0.0 | 0.21 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8034.7316 -8034.7316 -8116.9191 -8116.9191 318.07431 318.07431 24192.555 24192.555 -939.11447 -939.11447 2000 -8034.3447 -8034.3447 -8118.9608 -8118.9608 327.47303 327.47303 24196.98 24196.98 -1582.3756 -1582.3756 Loop time of 37.4834 on 1 procs for 1000 steps with 2000 atoms Performance: 2.305 ns/day, 10.412 hours/ns, 26.678 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.335 | 37.335 | 37.335 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025194 | 0.025194 | 0.025194 | 0.0 | 0.07 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.1128 | 0.1128 | 0.1128 | 0.0 | 0.30 Other | | 0.01021 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206564.0 ave 206564 max 206564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206564 Ave neighs/atom = 103.28200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8034.3447 -8034.3447 -8118.9608 -8118.9608 327.47303 327.47303 24196.98 24196.98 -1582.3756 -1582.3756 3000 -8036.7986 -8036.7986 -8119.7713 -8119.7713 321.11318 321.11318 24178.976 24178.976 -506.68684 -506.68684 Loop time of 35.8877 on 1 procs for 1000 steps with 2000 atoms Performance: 2.408 ns/day, 9.969 hours/ns, 27.865 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.73 | 35.73 | 35.73 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045353 | 0.045353 | 0.045353 | 0.0 | 0.13 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.10165 | 0.10165 | 0.10165 | 0.0 | 0.28 Other | | 0.01023 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206666.0 ave 206666 max 206666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206666 Ave neighs/atom = 103.33300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8036.7986 -8036.7986 -8119.7713 -8119.7713 321.11318 321.11318 24178.976 24178.976 -506.68684 -506.68684 4000 -8033.2416 -8033.2416 -8119.0169 -8119.0169 331.95953 331.95953 24178.751 24178.751 -451.00732 -451.00732 Loop time of 35.628 on 1 procs for 1000 steps with 2000 atoms Performance: 2.425 ns/day, 9.897 hours/ns, 28.068 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.511 | 35.511 | 35.511 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024977 | 0.024977 | 0.024977 | 0.0 | 0.07 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.081564 | 0.081564 | 0.081564 | 0.0 | 0.23 Other | | 0.01027 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206678.0 ave 206678 max 206678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206678 Ave neighs/atom = 103.33900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8033.2416 -8033.2416 -8119.0169 -8119.0169 331.95953 331.95953 24178.751 24178.751 -451.00732 -451.00732 5000 -8037.8415 -8037.8415 -8116.7136 -8116.7136 305.24303 305.24303 24165.256 24165.256 1124.7621 1124.7621 Loop time of 35.7604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.416 ns/day, 9.933 hours/ns, 27.964 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.623 | 35.623 | 35.623 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044931 | 0.044931 | 0.044931 | 0.0 | 0.13 Output | 2.14e-05 | 2.14e-05 | 2.14e-05 | 0.0 | 0.00 Modify | 0.081979 | 0.081979 | 0.081979 | 0.0 | 0.23 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206744.0 ave 206744 max 206744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206744 Ave neighs/atom = 103.37200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.786248607198, Press = 62.1634895028475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8037.8415 -8037.8415 -8116.7136 -8116.7136 305.24303 305.24303 24165.256 24165.256 1124.7621 1124.7621 6000 -8034.5199 -8034.5199 -8117.4716 -8117.4716 321.03154 321.03154 24203.412 24203.412 -2259.4054 -2259.4054 Loop time of 38.0001 on 1 procs for 1000 steps with 2000 atoms Performance: 2.274 ns/day, 10.556 hours/ns, 26.316 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.845 | 37.845 | 37.845 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038979 | 0.038979 | 0.038979 | 0.0 | 0.10 Output | 2.17e-05 | 2.17e-05 | 2.17e-05 | 0.0 | 0.00 Modify | 0.10533 | 0.10533 | 0.10533 | 0.0 | 0.28 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207024.0 ave 207024 max 207024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207024 Ave neighs/atom = 103.51200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.54231519117, Press = -2.22769991675479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8034.5199 -8034.5199 -8117.4716 -8117.4716 321.03154 321.03154 24203.412 24203.412 -2259.4054 -2259.4054 7000 -8036.1811 -8036.1811 -8114.7359 -8114.7359 304.01512 304.01512 24184.276 24184.276 -252.31571 -252.31571 Loop time of 35.7286 on 1 procs for 1000 steps with 2000 atoms Performance: 2.418 ns/day, 9.925 hours/ns, 27.989 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.609 | 35.609 | 35.609 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024791 | 0.024791 | 0.024791 | 0.0 | 0.07 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.084536 | 0.084536 | 0.084536 | 0.0 | 0.24 Other | | 0.0101 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206110.0 ave 206110 max 206110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206110 Ave neighs/atom = 103.05500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.244196593781, Press = -11.3932463845458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8036.1811 -8036.1811 -8114.7359 -8114.7359 304.01512 304.01512 24184.276 24184.276 -252.31571 -252.31571 8000 -8036.5388 -8036.5388 -8117.0829 -8117.0829 311.71402 311.71402 24156.754 24156.754 1349.8628 1349.8628 Loop time of 38.2097 on 1 procs for 1000 steps with 2000 atoms Performance: 2.261 ns/day, 10.614 hours/ns, 26.171 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.07 | 38.07 | 38.07 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024727 | 0.024727 | 0.024727 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.10481 | 0.10481 | 0.10481 | 0.0 | 0.27 Other | | 0.01016 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206482.0 ave 206482 max 206482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206482 Ave neighs/atom = 103.24100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.940472111775, Press = -11.1925400667063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8036.5388 -8036.5388 -8117.0829 -8117.0829 311.71402 311.71402 24156.754 24156.754 1349.8628 1349.8628 9000 -8034.8399 -8034.8399 -8115.7998 -8115.7998 313.323 313.323 24183.118 24183.118 -350.26498 -350.26498 Loop time of 38.466 on 1 procs for 1000 steps with 2000 atoms Performance: 2.246 ns/day, 10.685 hours/ns, 25.997 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.326 | 38.326 | 38.326 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024814 | 0.024814 | 0.024814 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.1054 | 0.1054 | 0.1054 | 0.0 | 0.27 Other | | 0.0102 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207028.0 ave 207028 max 207028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207028 Ave neighs/atom = 103.51400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.753916878213, Press = 10.4971474297885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8034.8399 -8034.8399 -8115.7998 -8115.7998 313.323 313.323 24183.118 24183.118 -350.26498 -350.26498 10000 -8038.7255 -8038.7255 -8120.7641 -8120.7641 317.49779 317.49779 24205.292 24205.292 -3030.4903 -3030.4903 Loop time of 36.4935 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.137 hours/ns, 27.402 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.372 | 36.372 | 36.372 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025186 | 0.025186 | 0.025186 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.085293 | 0.085293 | 0.085293 | 0.0 | 0.23 Other | | 0.01121 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206486.0 ave 206486 max 206486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206486 Ave neighs/atom = 103.24300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.66750217097, Press = -13.0150021847442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8038.7255 -8038.7255 -8120.7641 -8120.7641 317.49779 317.49779 24205.292 24205.292 -3030.4903 -3030.4903 11000 -8034.7538 -8034.7538 -8114.2763 -8114.2763 307.76019 307.76019 24147.34 24147.34 2870.3097 2870.3097 Loop time of 35.6719 on 1 procs for 1000 steps with 2000 atoms Performance: 2.422 ns/day, 9.909 hours/ns, 28.033 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.471 | 35.471 | 35.471 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044776 | 0.044776 | 0.044776 | 0.0 | 0.13 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.1454 | 0.1454 | 0.1454 | 0.0 | 0.41 Other | | 0.0103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206444.0 ave 206444 max 206444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206444 Ave neighs/atom = 103.22200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.588676958056, Press = -8.96034693197403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8034.7538 -8034.7538 -8114.2763 -8114.2763 307.76019 307.76019 24147.34 24147.34 2870.3097 2870.3097 12000 -8034.9583 -8034.9583 -8116.5262 -8116.5262 315.67636 315.67636 24165.225 24165.225 1281.6871 1281.6871 Loop time of 39.1126 on 1 procs for 1000 steps with 2000 atoms Performance: 2.209 ns/day, 10.865 hours/ns, 25.567 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.947 | 38.947 | 38.947 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024932 | 0.024932 | 0.024932 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.13074 | 0.13074 | 0.13074 | 0.0 | 0.33 Other | | 0.01024 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207212.0 ave 207212 max 207212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207212 Ave neighs/atom = 103.60600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.746935983049, Press = 6.20601755153158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8034.9583 -8034.9583 -8116.5262 -8116.5262 315.67636 315.67636 24165.225 24165.225 1281.6871 1281.6871 13000 -8034.6673 -8034.6673 -8115.5086 -8115.5086 312.86419 312.86419 24195.607 24195.607 -1234.1156 -1234.1156 Loop time of 36.9771 on 1 procs for 1000 steps with 2000 atoms Performance: 2.337 ns/day, 10.271 hours/ns, 27.044 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.797 | 36.797 | 36.797 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024891 | 0.024891 | 0.024891 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.12476 | 0.12476 | 0.12476 | 0.0 | 0.34 Other | | 0.03023 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207360.0 ave 207360 max 207360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207360 Ave neighs/atom = 103.68000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.213793760254, Press = -2.94474747030447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8034.6673 -8034.6673 -8115.5086 -8115.5086 312.86419 312.86419 24195.607 24195.607 -1234.1156 -1234.1156 14000 -8035.2882 -8035.2882 -8116.1837 -8116.1837 313.07401 313.07401 24170.837 24170.837 782.92986 782.92986 Loop time of 37.4349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.399 hours/ns, 26.713 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.288 | 37.288 | 37.288 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025023 | 0.025023 | 0.025023 | 0.0 | 0.07 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.30 Other | | 0.01031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206466.0 ave 206466 max 206466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206466 Ave neighs/atom = 103.23300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.297952760444, Press = -2.60662171521057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8035.2882 -8035.2882 -8116.1837 -8116.1837 313.07401 313.07401 24170.837 24170.837 782.92986 782.92986 15000 -8034.9812 -8034.9812 -8113.564 -8113.564 304.12357 304.12357 24173.439 24173.439 886.07638 886.07638 Loop time of 37.0029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.335 ns/day, 10.279 hours/ns, 27.025 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.842 | 36.842 | 36.842 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044921 | 0.044921 | 0.044921 | 0.0 | 0.12 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.10597 | 0.10597 | 0.10597 | 0.0 | 0.29 Other | | 0.01026 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207118.0 ave 207118 max 207118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207118 Ave neighs/atom = 103.55900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.368470370967, Press = -0.817933952230891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8034.9812 -8034.9812 -8113.564 -8113.564 304.12357 304.12357 24173.439 24173.439 886.07638 886.07638 16000 -8034.1172 -8034.1172 -8116.0083 -8116.0083 316.92698 316.92698 24208.859 24208.859 -2336.6576 -2336.6576 Loop time of 39.4254 on 1 procs for 1000 steps with 2000 atoms Performance: 2.191 ns/day, 10.951 hours/ns, 25.364 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.216 | 39.216 | 39.216 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084953 | 0.084953 | 0.084953 | 0.0 | 0.22 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.094629 | 0.094629 | 0.094629 | 0.0 | 0.24 Other | | 0.03021 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206690.0 ave 206690 max 206690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206690 Ave neighs/atom = 103.34500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.394880408967, Press = -2.4342034771276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8034.1172 -8034.1172 -8116.0083 -8116.0083 316.92698 316.92698 24208.859 24208.859 -2336.6576 -2336.6576 17000 -8037.0913 -8037.0913 -8115.5971 -8115.5971 303.8254 303.8254 24165.327 24165.327 1139.5622 1139.5622 Loop time of 37.9939 on 1 procs for 1000 steps with 2000 atoms Performance: 2.274 ns/day, 10.554 hours/ns, 26.320 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.796 | 37.796 | 37.796 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04469 | 0.04469 | 0.04469 | 0.0 | 0.12 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.14299 | 0.14299 | 0.14299 | 0.0 | 0.38 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206156.0 ave 206156 max 206156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206156 Ave neighs/atom = 103.07800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.525006279172, Press = -7.3458843339389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8037.0913 -8037.0913 -8115.5971 -8115.5971 303.8254 303.8254 24165.327 24165.327 1139.5622 1139.5622 18000 -8033.032 -8033.032 -8117.5715 -8117.5715 327.17658 327.17658 24145.85 24145.85 2352.7869 2352.7869 Loop time of 35.9325 on 1 procs for 1000 steps with 2000 atoms Performance: 2.405 ns/day, 9.981 hours/ns, 27.830 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.792 | 35.792 | 35.792 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025021 | 0.025021 | 0.025021 | 0.0 | 0.07 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.10502 | 0.10502 | 0.10502 | 0.0 | 0.29 Other | | 0.01032 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206822.0 ave 206822 max 206822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206822 Ave neighs/atom = 103.41100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.541249184431, Press = 1.7893904962022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8033.032 -8033.032 -8117.5715 -8117.5715 327.17658 327.17658 24145.85 24145.85 2352.7869 2352.7869 19000 -8036.8255 -8036.8255 -8116.429 -8116.429 308.07367 308.07367 24203.242 24203.242 -1974.3336 -1974.3336 Loop time of 37.9858 on 1 procs for 1000 steps with 2000 atoms Performance: 2.275 ns/day, 10.552 hours/ns, 26.326 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.805 | 37.805 | 37.805 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025169 | 0.025169 | 0.025169 | 0.0 | 0.07 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.14544 | 0.14544 | 0.14544 | 0.0 | 0.38 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207446.0 ave 207446 max 207446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207446 Ave neighs/atom = 103.72300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.590929767088, Press = 0.781464750526985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8036.8255 -8036.8255 -8116.429 -8116.429 308.07367 308.07367 24203.242 24203.242 -1974.3336 -1974.3336 20000 -8035.4587 -8035.4587 -8117.0481 -8117.0481 315.75947 315.75947 24182.167 24182.167 -522.68276 -522.68276 Loop time of 33.5411 on 1 procs for 1000 steps with 2000 atoms Performance: 2.576 ns/day, 9.317 hours/ns, 29.814 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.42 | 33.42 | 33.42 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024996 | 0.024996 | 0.024996 | 0.0 | 0.07 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.085886 | 0.085886 | 0.085886 | 0.0 | 0.26 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206278.0 ave 206278 max 206278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206278 Ave neighs/atom = 103.13900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.429144113882, Press = -3.2504240362716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8035.4587 -8035.4587 -8117.0481 -8117.0481 315.75947 315.75947 24182.167 24182.167 -522.68276 -522.68276 21000 -8036.5146 -8036.5146 -8117.3421 -8117.3421 312.81065 312.81065 24163.333 24163.333 843.49161 843.49161 Loop time of 32.9833 on 1 procs for 1000 steps with 2000 atoms Performance: 2.620 ns/day, 9.162 hours/ns, 30.318 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.862 | 32.862 | 32.862 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025011 | 0.025011 | 0.025011 | 0.0 | 0.08 Output | 0.0003536 | 0.0003536 | 0.0003536 | 0.0 | 0.00 Modify | 0.085664 | 0.085664 | 0.085664 | 0.0 | 0.26 Other | | 0.01033 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206618.0 ave 206618 max 206618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206618 Ave neighs/atom = 103.30900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.491529516116, Press = -1.74335522717039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8036.5146 -8036.5146 -8117.3421 -8117.3421 312.81065 312.81065 24163.333 24163.333 843.49161 843.49161 22000 -8033.7064 -8033.7064 -8116.9166 -8116.9166 322.03219 322.03219 24195.225 24195.225 -1384.4528 -1384.4528 Loop time of 32.5597 on 1 procs for 1000 steps with 2000 atoms Performance: 2.654 ns/day, 9.044 hours/ns, 30.713 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.438 | 32.438 | 32.438 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024776 | 0.024776 | 0.024776 | 0.0 | 0.08 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.085693 | 0.085693 | 0.085693 | 0.0 | 0.26 Other | | 0.01071 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206844.0 ave 206844 max 206844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206844 Ave neighs/atom = 103.42200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.520229608942, Press = -0.295808331355827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8033.7064 -8033.7064 -8116.9166 -8116.9166 322.03219 322.03219 24195.225 24195.225 -1384.4528 -1384.4528 23000 -8036.419 -8036.419 -8117.525 -8117.525 313.88893 313.88893 24181.704 24181.704 -563.39168 -563.39168 Loop time of 31.2757 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.688 hours/ns, 31.974 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.151 | 31.151 | 31.151 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026514 | 0.026514 | 0.026514 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.087508 | 0.087508 | 0.087508 | 0.0 | 0.28 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206356.0 ave 206356 max 206356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206356 Ave neighs/atom = 103.17800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.441989428728, Press = -4.18021248299223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8036.419 -8036.419 -8117.525 -8117.525 313.88893 313.88893 24181.704 24181.704 -563.39168 -563.39168 24000 -8032.8477 -8032.8477 -8114.3283 -8114.3283 315.33846 315.33846 24149.155 24149.155 2744.3802 2744.3802 Loop time of 30.6019 on 1 procs for 1000 steps with 2000 atoms Performance: 2.823 ns/day, 8.501 hours/ns, 32.678 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.482 | 30.482 | 30.482 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024704 | 0.024704 | 0.024704 | 0.0 | 0.08 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.085083 | 0.085083 | 0.085083 | 0.0 | 0.28 Other | | 0.01022 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206622.0 ave 206622 max 206622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206622 Ave neighs/atom = 103.31100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.452486564218, Press = -0.562847185118058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8032.8477 -8032.8477 -8114.3283 -8114.3283 315.33846 315.33846 24149.155 24149.155 2744.3802 2744.3802 25000 -8036.7425 -8036.7425 -8115.4019 -8115.4019 304.41985 304.41985 24190.821 24190.821 -858.5526 -858.5526 Loop time of 30.3145 on 1 procs for 1000 steps with 2000 atoms Performance: 2.850 ns/day, 8.421 hours/ns, 32.987 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.195 | 30.195 | 30.195 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024529 | 0.024529 | 0.024529 | 0.0 | 0.08 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.084848 | 0.084848 | 0.084848 | 0.0 | 0.28 Other | | 0.01014 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207226.0 ave 207226 max 207226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207226 Ave neighs/atom = 103.61300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.471782693118, Press = 1.46168559111687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8036.7425 -8036.7425 -8115.4019 -8115.4019 304.41985 304.41985 24190.821 24190.821 -858.5526 -858.5526 26000 -8033.8901 -8033.8901 -8114.5466 -8114.5466 312.14915 312.14915 24200.045 24200.045 -1548.0958 -1548.0958 Loop time of 30.079 on 1 procs for 1000 steps with 2000 atoms Performance: 2.872 ns/day, 8.355 hours/ns, 33.246 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.957 | 29.957 | 29.957 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026539 | 0.026539 | 0.026539 | 0.0 | 0.09 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.085272 | 0.085272 | 0.085272 | 0.0 | 0.28 Other | | 0.01027 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206294.0 ave 206294 max 206294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206294 Ave neighs/atom = 103.14700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.457529657756, Press = -3.66676777265335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8033.8901 -8033.8901 -8114.5466 -8114.5466 312.14915 312.14915 24200.045 24200.045 -1548.0958 -1548.0958 27000 -8037.0661 -8037.0661 -8116.8721 -8116.8721 308.85762 308.85762 24144.098 24144.098 2464.3406 2464.3406 Loop time of 29.8452 on 1 procs for 1000 steps with 2000 atoms Performance: 2.895 ns/day, 8.290 hours/ns, 33.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.725 | 29.725 | 29.725 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024548 | 0.024548 | 0.024548 | 0.0 | 0.08 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.084965 | 0.084965 | 0.084965 | 0.0 | 0.28 Other | | 0.01023 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206204.0 ave 206204 max 206204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206204 Ave neighs/atom = 103.10200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.363007394404, Press = -1.43178348810107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8037.0661 -8037.0661 -8116.8721 -8116.8721 308.85762 308.85762 24144.098 24144.098 2464.3406 2464.3406 28000 -8035.7355 -8035.7355 -8118.3514 -8118.3514 319.73235 319.73235 24186.049 24186.049 -915.96862 -915.96862 Loop time of 30.137 on 1 procs for 1000 steps with 2000 atoms Performance: 2.867 ns/day, 8.371 hours/ns, 33.182 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.016 | 30.016 | 30.016 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024797 | 0.024797 | 0.024797 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.085599 | 0.085599 | 0.085599 | 0.0 | 0.28 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207282.0 ave 207282 max 207282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207282 Ave neighs/atom = 103.64100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.376393830493, Press = 1.28282357515177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8035.7355 -8035.7355 -8118.3514 -8118.3514 319.73235 319.73235 24186.049 24186.049 -915.96862 -915.96862 29000 -8037.9966 -8037.9966 -8119.2098 -8119.2098 314.30361 314.30361 24197.763 24197.763 -2085.4964 -2085.4964 Loop time of 29.8625 on 1 procs for 1000 steps with 2000 atoms Performance: 2.893 ns/day, 8.295 hours/ns, 33.487 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.743 | 29.743 | 29.743 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024836 | 0.024836 | 0.024836 | 0.0 | 0.08 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.084805 | 0.084805 | 0.084805 | 0.0 | 0.28 Other | | 0.01023 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206864.0 ave 206864 max 206864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206864 Ave neighs/atom = 103.43200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.250258225114, Press = -2.48674584784854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8037.9966 -8037.9966 -8119.2098 -8119.2098 314.30361 314.30361 24197.763 24197.763 -2085.4964 -2085.4964 30000 -8033.0515 -8033.0515 -8114.8657 -8114.8657 316.62967 316.62967 24137.921 24137.921 3485.1562 3485.1562 Loop time of 29.9851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.881 ns/day, 8.329 hours/ns, 33.350 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.865 | 29.865 | 29.865 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024626 | 0.024626 | 0.024626 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.085447 | 0.085447 | 0.085447 | 0.0 | 0.28 Other | | 0.01052 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206458.0 ave 206458 max 206458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206458 Ave neighs/atom = 103.22900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.257604390197, Press = -2.40126148906455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8033.0515 -8033.0515 -8114.8657 -8114.8657 316.62967 316.62967 24137.921 24137.921 3485.1562 3485.1562 31000 -8036.9958 -8036.9958 -8117.2921 -8117.2921 310.75512 310.75512 24170.093 24170.093 306.12533 306.12533 Loop time of 29.8523 on 1 procs for 1000 steps with 2000 atoms Performance: 2.894 ns/day, 8.292 hours/ns, 33.498 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.732 | 29.732 | 29.732 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024977 | 0.024977 | 0.024977 | 0.0 | 0.08 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.085033 | 0.085033 | 0.085033 | 0.0 | 0.28 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207454.0 ave 207454 max 207454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207454 Ave neighs/atom = 103.72700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.256205987651, Press = 3.02769170138097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8036.9958 -8036.9958 -8117.2921 -8117.2921 310.75512 310.75512 24170.093 24170.093 306.12533 306.12533 32000 -8034.451 -8034.451 -8116.2547 -8116.2547 316.58886 316.58886 24197.868 24197.868 -1553.755 -1553.755 Loop time of 29.1013 on 1 procs for 1000 steps with 2000 atoms Performance: 2.969 ns/day, 8.084 hours/ns, 34.363 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.984 | 28.984 | 28.984 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024268 | 0.024268 | 0.024268 | 0.0 | 0.08 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.083229 | 0.083229 | 0.083229 | 0.0 | 0.29 Other | | 0.01006 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206914.0 ave 206914 max 206914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206914 Ave neighs/atom = 103.45700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.221228771314, Press = -1.2604785494526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8034.451 -8034.451 -8116.2547 -8116.2547 316.58886 316.58886 24197.868 24197.868 -1553.755 -1553.755 33000 -8039.4438 -8039.4438 -8119.1604 -8119.1604 308.51121 308.51121 24169.061 24169.061 44.5649 44.5649 Loop time of 29.5011 on 1 procs for 1000 steps with 2000 atoms Performance: 2.929 ns/day, 8.195 hours/ns, 33.897 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.382 | 29.382 | 29.382 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024545 | 0.024545 | 0.024545 | 0.0 | 0.08 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.084607 | 0.084607 | 0.084607 | 0.0 | 0.29 Other | | 0.01023 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206248.0 ave 206248 max 206248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206248 Ave neighs/atom = 103.12400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.193418205349, Press = -1.96085355717091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8039.4438 -8039.4438 -8119.1604 -8119.1604 308.51121 308.51121 24169.061 24169.061 44.5649 44.5649 34000 -8033.8674 -8033.8674 -8117.2402 -8117.2402 322.66148 322.66148 24168.996 24168.996 793.90402 793.90402 Loop time of 29.8602 on 1 procs for 1000 steps with 2000 atoms Performance: 2.893 ns/day, 8.295 hours/ns, 33.489 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.74 | 29.74 | 29.74 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024712 | 0.024712 | 0.024712 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.085257 | 0.085257 | 0.085257 | 0.0 | 0.29 Other | | 0.01031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206964.0 ave 206964 max 206964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206964 Ave neighs/atom = 103.48200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.173266198679, Press = -0.24779461953735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8033.8674 -8033.8674 -8117.2402 -8117.2402 322.66148 322.66148 24168.996 24168.996 793.90402 793.90402 35000 -8035.3262 -8035.3262 -8118.6956 -8118.6956 322.64796 322.64796 24187.645 24187.645 -1158.7694 -1158.7694 Loop time of 30.0512 on 1 procs for 1000 steps with 2000 atoms Performance: 2.875 ns/day, 8.348 hours/ns, 33.277 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.93 | 29.93 | 29.93 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024794 | 0.024794 | 0.024794 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.085745 | 0.085745 | 0.085745 | 0.0 | 0.29 Other | | 0.0103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207096.0 ave 207096 max 207096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207096 Ave neighs/atom = 103.54800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.190054174934, Press = 0.520878001564081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8035.3262 -8035.3262 -8118.6956 -8118.6956 322.64796 322.64796 24187.645 24187.645 -1158.7694 -1158.7694 36000 -8036.5361 -8036.5361 -8117.2555 -8117.2555 312.39258 312.39258 24190.504 24190.504 -1215.2249 -1215.2249 Loop time of 29.9073 on 1 procs for 1000 steps with 2000 atoms Performance: 2.889 ns/day, 8.308 hours/ns, 33.437 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.787 | 29.787 | 29.787 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024855 | 0.024855 | 0.024855 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.085315 | 0.085315 | 0.085315 | 0.0 | 0.29 Other | | 0.01023 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206714.0 ave 206714 max 206714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206714 Ave neighs/atom = 103.35700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.204259317874, Press = -2.56901908584482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8036.5361 -8036.5361 -8117.2555 -8117.2555 312.39258 312.39258 24190.504 24190.504 -1215.2249 -1215.2249 37000 -8038.944 -8038.944 -8119.5824 -8119.5824 312.07905 312.07905 24137.362 24137.362 2378.1253 2378.1253 Loop time of 29.8388 on 1 procs for 1000 steps with 2000 atoms Performance: 2.896 ns/day, 8.289 hours/ns, 33.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.717 | 29.717 | 29.717 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026278 | 0.026278 | 0.026278 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.085373 | 0.085373 | 0.085373 | 0.0 | 0.29 Other | | 0.01046 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206722.0 ave 206722 max 206722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206722 Ave neighs/atom = 103.36100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.248933726016, Press = -0.859374567802947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8038.944 -8038.944 -8119.5824 -8119.5824 312.07905 312.07905 24137.362 24137.362 2378.1253 2378.1253 38000 -8034.8353 -8034.8353 -8117.2804 -8117.2804 319.07102 319.07102 24191.823 24191.823 -1232.262 -1232.262 Loop time of 29.7808 on 1 procs for 1000 steps with 2000 atoms Performance: 2.901 ns/day, 8.272 hours/ns, 33.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.661 | 29.661 | 29.661 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024744 | 0.024744 | 0.024744 | 0.0 | 0.08 Output | 2.11e-05 | 2.11e-05 | 2.11e-05 | 0.0 | 0.00 Modify | 0.085127 | 0.085127 | 0.085127 | 0.0 | 0.29 Other | | 0.01023 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207694.0 ave 207694 max 207694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207694 Ave neighs/atom = 103.84700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.191749056806, Press = 1.05059291858505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8034.8353 -8034.8353 -8117.2804 -8117.2804 319.07102 319.07102 24191.823 24191.823 -1232.262 -1232.262 39000 -8038.3908 -8038.3908 -8117.3382 -8117.3382 305.53453 305.53453 24192.767 24192.767 -1596.7102 -1596.7102 Loop time of 29.3431 on 1 procs for 1000 steps with 2000 atoms Performance: 2.944 ns/day, 8.151 hours/ns, 34.080 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.224 | 29.224 | 29.224 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024466 | 0.024466 | 0.024466 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.084375 | 0.084375 | 0.084375 | 0.0 | 0.29 Other | | 0.01023 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206516.0 ave 206516 max 206516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206516 Ave neighs/atom = 103.25800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.197892316396, Press = -2.45766239775499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8038.3908 -8038.3908 -8117.3382 -8117.3382 305.53453 305.53453 24192.767 24192.767 -1596.7102 -1596.7102 40000 -8033.7942 -8033.7942 -8115.2234 -8115.2234 315.13942 315.13942 24165.3 24165.3 1099.1187 1099.1187 Loop time of 29.8265 on 1 procs for 1000 steps with 2000 atoms Performance: 2.897 ns/day, 8.285 hours/ns, 33.527 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.707 | 29.707 | 29.707 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024528 | 0.024528 | 0.024528 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.085088 | 0.085088 | 0.085088 | 0.0 | 0.29 Other | | 0.01016 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206534.0 ave 206534 max 206534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206534 Ave neighs/atom = 103.26700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.135680610746, Press = -0.802065898201922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8033.7942 -8033.7942 -8115.2234 -8115.2234 315.13942 315.13942 24165.3 24165.3 1099.1187 1099.1187 41000 -8037.2148 -8037.2148 -8115.1995 -8115.1995 301.80912 301.80912 24172.985 24172.985 434.69557 434.69557 Loop time of 29.3393 on 1 procs for 1000 steps with 2000 atoms Performance: 2.945 ns/day, 8.150 hours/ns, 34.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.221 | 29.221 | 29.221 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024343 | 0.024343 | 0.024343 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.084002 | 0.084002 | 0.084002 | 0.0 | 0.29 Other | | 0.01017 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206778.0 ave 206778 max 206778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206778 Ave neighs/atom = 103.38900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.144967090837, Press = -0.198450044514832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8037.2148 -8037.2148 -8115.1995 -8115.1995 301.80912 301.80912 24172.985 24172.985 434.69557 434.69557 42000 -8032.2907 -8032.2907 -8115.8289 -8115.8289 323.30153 323.30153 24194.642 24194.642 -1050.6915 -1050.6915 Loop time of 29.7064 on 1 procs for 1000 steps with 2000 atoms Performance: 2.908 ns/day, 8.252 hours/ns, 33.663 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.587 | 29.587 | 29.587 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024495 | 0.024495 | 0.024495 | 0.0 | 0.08 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.084931 | 0.084931 | 0.084931 | 0.0 | 0.29 Other | | 0.01009 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206706.0 ave 206706 max 206706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206706 Ave neighs/atom = 103.35300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.173495936572, Press = -0.967001574018964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8032.2907 -8032.2907 -8115.8289 -8115.8289 323.30153 323.30153 24194.642 24194.642 -1050.6915 -1050.6915 43000 -8034.7161 -8034.7161 -8117.3008 -8117.3008 319.6113 319.6113 24167.862 24167.862 717.526 717.526 Loop time of 30.1986 on 1 procs for 1000 steps with 2000 atoms Performance: 2.861 ns/day, 8.389 hours/ns, 33.114 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.077 | 30.077 | 30.077 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024744 | 0.024744 | 0.024744 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.086246 | 0.086246 | 0.086246 | 0.0 | 0.29 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206334.0 ave 206334 max 206334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206334 Ave neighs/atom = 103.16700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.211700359735, Press = -1.50533240664945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8034.7161 -8034.7161 -8117.3008 -8117.3008 319.6113 319.6113 24167.862 24167.862 717.526 717.526 44000 -8036.2661 -8036.2661 -8118.5306 -8118.5306 318.37201 318.37201 24167.581 24167.581 548.99832 548.99832 Loop time of 29.8277 on 1 procs for 1000 steps with 2000 atoms Performance: 2.897 ns/day, 8.285 hours/ns, 33.526 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.708 | 29.708 | 29.708 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024668 | 0.024668 | 0.024668 | 0.0 | 0.08 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.085033 | 0.085033 | 0.085033 | 0.0 | 0.29 Other | | 0.01027 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206774.0 ave 206774 max 206774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206774 Ave neighs/atom = 103.38700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.22949182919, Press = 0.727229847283746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8036.2661 -8036.2661 -8118.5306 -8118.5306 318.37201 318.37201 24167.581 24167.581 548.99832 548.99832 45000 -8034.6773 -8034.6773 -8115.3125 -8115.3125 312.06676 312.06676 24221.6 24221.6 -3066.624 -3066.624 Loop time of 29.9504 on 1 procs for 1000 steps with 2000 atoms Performance: 2.885 ns/day, 8.320 hours/ns, 33.388 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.83 | 29.83 | 29.83 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025171 | 0.025171 | 0.025171 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.084998 | 0.084998 | 0.084998 | 0.0 | 0.28 Other | | 0.01025 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206826.0 ave 206826 max 206826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206826 Ave neighs/atom = 103.41300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.289354989058, Press = -1.11416547858214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8034.6773 -8034.6773 -8115.3125 -8115.3125 312.06676 312.06676 24221.6 24221.6 -3066.624 -3066.624 46000 -8034.927 -8034.927 -8116.0277 -8116.0277 313.86812 313.86812 24161.628 24161.628 1420.1745 1420.1745 Loop time of 29.5234 on 1 procs for 1000 steps with 2000 atoms Performance: 2.926 ns/day, 8.201 hours/ns, 33.871 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.404 | 29.404 | 29.404 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024396 | 0.024396 | 0.024396 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.084557 | 0.084557 | 0.084557 | 0.0 | 0.29 Other | | 0.0102 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205724.0 ave 205724 max 205724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205724 Ave neighs/atom = 102.86200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.316144318635, Press = -2.38069310452678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8034.927 -8034.927 -8116.0277 -8116.0277 313.86812 313.86812 24161.628 24161.628 1420.1745 1420.1745 47000 -8034.0162 -8034.0162 -8113.8435 -8113.8435 308.94009 308.94009 24160.786 24160.786 1985.1875 1985.1875 Loop time of 29.9224 on 1 procs for 1000 steps with 2000 atoms Performance: 2.887 ns/day, 8.312 hours/ns, 33.420 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.802 | 29.802 | 29.802 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024582 | 0.024582 | 0.024582 | 0.0 | 0.08 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.085114 | 0.085114 | 0.085114 | 0.0 | 0.28 Other | | 0.01027 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206962.0 ave 206962 max 206962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206962 Ave neighs/atom = 103.48100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.422773277856, Press = 0.648450611928487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8034.0162 -8034.0162 -8113.8435 -8113.8435 308.94009 308.94009 24160.786 24160.786 1985.1875 1985.1875 48000 -8036.143 -8036.143 -8117.5873 -8117.5873 315.1976 315.1976 24190.754 24190.754 -1362.0174 -1362.0174 Loop time of 29.8243 on 1 procs for 1000 steps with 2000 atoms Performance: 2.897 ns/day, 8.285 hours/ns, 33.530 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.704 | 29.704 | 29.704 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024831 | 0.024831 | 0.024831 | 0.0 | 0.08 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.084946 | 0.084946 | 0.084946 | 0.0 | 0.28 Other | | 0.01025 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206926.0 ave 206926 max 206926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206926 Ave neighs/atom = 103.46300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.472683042926, Press = -0.762115450859392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8036.143 -8036.143 -8117.5873 -8117.5873 315.1976 315.1976 24190.754 24190.754 -1362.0174 -1362.0174 49000 -8038.6021 -8038.6021 -8118.5492 -8118.5492 309.40329 309.40329 24167.469 24167.469 394.73931 394.73931 Loop time of 29.7475 on 1 procs for 1000 steps with 2000 atoms Performance: 2.904 ns/day, 8.263 hours/ns, 33.616 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.629 | 29.629 | 29.629 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024395 | 0.024395 | 0.024395 | 0.0 | 0.08 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.084444 | 0.084444 | 0.084444 | 0.0 | 0.28 Other | | 0.01012 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206658.0 ave 206658 max 206658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206658 Ave neighs/atom = 103.32900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.509493644193, Press = -1.03090607428299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8038.6021 -8038.6021 -8118.5492 -8118.5492 309.40329 309.40329 24167.469 24167.469 394.73931 394.73931 50000 -8035.0256 -8035.0256 -8114.4857 -8114.4857 307.51883 307.51883 24186.833 24186.833 -241.07254 -241.07254 Loop time of 29.9227 on 1 procs for 1000 steps with 2000 atoms Performance: 2.887 ns/day, 8.312 hours/ns, 33.419 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.803 | 29.803 | 29.803 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024825 | 0.024825 | 0.024825 | 0.0 | 0.08 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.084999 | 0.084999 | 0.084999 | 0.0 | 0.28 Other | | 0.01023 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206988.0 ave 206988 max 206988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206988 Ave neighs/atom = 103.49400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.477657216823, Press = -0.52820245548875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8035.0256 -8035.0256 -8114.4857 -8114.4857 307.51883 307.51883 24186.833 24186.833 -241.07254 -241.07254 51000 -8037.9307 -8037.9307 -8116.1412 -8116.1412 302.68283 302.68283 24174.479 24174.479 287.42818 287.42818 Loop time of 29.8805 on 1 procs for 1000 steps with 2000 atoms Performance: 2.892 ns/day, 8.300 hours/ns, 33.467 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.761 | 29.761 | 29.761 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024696 | 0.024696 | 0.024696 | 0.0 | 0.08 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.084998 | 0.084998 | 0.084998 | 0.0 | 0.28 Other | | 0.01031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206466.0 ave 206466 max 206466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206466 Ave neighs/atom = 103.23300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.460634898161, Press = -1.17731156481029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8037.9307 -8037.9307 -8116.1412 -8116.1412 302.68283 302.68283 24174.479 24174.479 287.42818 287.42818 52000 -8031.4996 -8031.4996 -8115.6636 -8115.6636 325.72338 325.72338 24155.501 24155.501 2155.9412 2155.9412 Loop time of 29.7391 on 1 procs for 1000 steps with 2000 atoms Performance: 2.905 ns/day, 8.261 hours/ns, 33.626 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.619 | 29.619 | 29.619 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024711 | 0.024711 | 0.024711 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.084898 | 0.084898 | 0.084898 | 0.0 | 0.29 Other | | 0.0103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206710.0 ave 206710 max 206710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206710 Ave neighs/atom = 103.35500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.508487541042, Press = -1.06823659893656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8031.4996 -8031.4996 -8115.6636 -8115.6636 325.72338 325.72338 24155.501 24155.501 2155.9412 2155.9412 53000 -8035.6655 -8035.6655 -8115.3284 -8115.3284 308.30376 308.30376 24183.784 24183.784 -312.57881 -312.57881 Loop time of 30.0045 on 1 procs for 1000 steps with 2000 atoms Performance: 2.880 ns/day, 8.335 hours/ns, 33.328 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.884 | 29.884 | 29.884 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024645 | 0.024645 | 0.024645 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.08584 | 0.08584 | 0.08584 | 0.0 | 0.29 Other | | 0.01031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207036.0 ave 207036 max 207036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207036 Ave neighs/atom = 103.51800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.546202945988, Press = 0.886889587854014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8035.6655 -8035.6655 -8115.3284 -8115.3284 308.30376 308.30376 24183.784 24183.784 -312.57881 -312.57881 54000 -8035.5638 -8035.5638 -8115.9729 -8115.9729 311.19165 311.19165 24205.844 24205.844 -2047.2488 -2047.2488 Loop time of 29.8283 on 1 procs for 1000 steps with 2000 atoms Performance: 2.897 ns/day, 8.286 hours/ns, 33.525 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.709 | 29.709 | 29.709 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024611 | 0.024611 | 0.024611 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.084961 | 0.084961 | 0.084961 | 0.0 | 0.28 Other | | 0.01016 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206558.0 ave 206558 max 206558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206558 Ave neighs/atom = 103.27900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.616363284079, Press = -1.64922066979298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8035.5638 -8035.5638 -8115.9729 -8115.9729 311.19165 311.19165 24205.844 24205.844 -2047.2488 -2047.2488 55000 -8034.7108 -8034.7108 -8115.8967 -8115.8967 314.1977 314.1977 24163.02 24163.02 1383.8871 1383.8871 Loop time of 28.8394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.996 ns/day, 8.011 hours/ns, 34.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.722 | 28.722 | 28.722 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.083608 | 0.083608 | 0.083608 | 0.0 | 0.29 Other | | 0.009899 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206208.0 ave 206208 max 206208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206208 Ave neighs/atom = 103.10400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.645027488096, Press = -1.10700388082097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8034.7108 -8034.7108 -8115.8967 -8115.8967 314.1977 314.1977 24163.02 24163.02 1383.8871 1383.8871 56000 -8033.7554 -8033.7554 -8115.3319 -8115.3319 315.70978 315.70978 24178.726 24178.726 374.53616 374.53616 Loop time of 28.1123 on 1 procs for 1000 steps with 2000 atoms Performance: 3.073 ns/day, 7.809 hours/ns, 35.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.996 | 27.996 | 27.996 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023613 | 0.023613 | 0.023613 | 0.0 | 0.08 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.082653 | 0.082653 | 0.082653 | 0.0 | 0.29 Other | | 0.009794 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206880.0 ave 206880 max 206880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206880 Ave neighs/atom = 103.44000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.684547799643, Press = 0.120466809552793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8033.7554 -8033.7554 -8115.3319 -8115.3319 315.70978 315.70978 24178.726 24178.726 374.53616 374.53616 57000 -8034.4111 -8034.4111 -8117.107 -8117.107 320.0415 320.0415 24195.564 24195.564 -1424.6891 -1424.6891 Loop time of 28.3215 on 1 procs for 1000 steps with 2000 atoms Performance: 3.051 ns/day, 7.867 hours/ns, 35.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.205 | 28.205 | 28.205 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023856 | 0.023856 | 0.023856 | 0.0 | 0.08 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.083027 | 0.083027 | 0.083027 | 0.0 | 0.29 Other | | 0.009904 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206606.0 ave 206606 max 206606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206606 Ave neighs/atom = 103.30300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.671397023787, Press = -0.888252936188532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8034.4111 -8034.4111 -8117.107 -8117.107 320.0415 320.0415 24195.564 24195.564 -1424.6891 -1424.6891 58000 -8033.4289 -8033.4289 -8116.5035 -8116.5035 321.50743 321.50743 24152.898 24152.898 2430.6228 2430.6228 Loop time of 28.4052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.042 ns/day, 7.890 hours/ns, 35.205 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.288 | 28.288 | 28.288 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023997 | 0.023997 | 0.023997 | 0.0 | 0.08 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.082992 | 0.082992 | 0.082992 | 0.0 | 0.29 Other | | 0.009934 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206418.0 ave 206418 max 206418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206418 Ave neighs/atom = 103.20900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.722976755951, Press = -1.13936726576544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8033.4289 -8033.4289 -8116.5035 -8116.5035 321.50743 321.50743 24152.898 24152.898 2430.6228 2430.6228 59000 -8035.7949 -8035.7949 -8116.2428 -8116.2428 311.34181 311.34181 24179.285 24179.285 -60.002663 -60.002663 Loop time of 28.1209 on 1 procs for 1000 steps with 2000 atoms Performance: 3.072 ns/day, 7.811 hours/ns, 35.561 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.003 | 28.003 | 28.003 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023733 | 0.023733 | 0.023733 | 0.0 | 0.08 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.084635 | 0.084635 | 0.084635 | 0.0 | 0.30 Other | | 0.009816 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207224.0 ave 207224 max 207224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207224 Ave neighs/atom = 103.61200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.751763195471, Press = 1.31874091191164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8035.7949 -8035.7949 -8116.2428 -8116.2428 311.34181 311.34181 24179.285 24179.285 -60.002663 -60.002663 60000 -8035.5192 -8035.5192 -8114.9858 -8114.9858 307.54393 307.54393 24217.514 24217.514 -2556.2243 -2556.2243 Loop time of 28.5771 on 1 procs for 1000 steps with 2000 atoms Performance: 3.023 ns/day, 7.938 hours/ns, 34.993 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.46 | 28.46 | 28.46 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023836 | 0.023836 | 0.023836 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.082963 | 0.082963 | 0.082963 | 0.0 | 0.29 Other | | 0.009888 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206578.0 ave 206578 max 206578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206578 Ave neighs/atom = 103.28900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.762509898071, Press = -1.43543928925204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8035.5192 -8035.5192 -8114.9858 -8114.9858 307.54393 307.54393 24217.514 24217.514 -2556.2243 -2556.2243 61000 -8036.4316 -8036.4316 -8117.5512 -8117.5512 313.94132 313.94132 24163.626 24163.626 1110.1952 1110.1952 Loop time of 27.8407 on 1 procs for 1000 steps with 2000 atoms Performance: 3.103 ns/day, 7.734 hours/ns, 35.919 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.724 | 27.724 | 27.724 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025076 | 0.025076 | 0.025076 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.081966 | 0.081966 | 0.081966 | 0.0 | 0.29 Other | | 0.009766 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205968.0 ave 205968 max 205968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205968 Ave neighs/atom = 102.98400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.716990789992, Press = -1.09679633562272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8036.4316 -8036.4316 -8117.5512 -8117.5512 313.94132 313.94132 24163.626 24163.626 1110.1952 1110.1952 62000 -8037.9573 -8037.9573 -8116.2826 -8116.2826 303.12727 303.12727 24172.415 24172.415 335.37322 335.37322 Loop time of 28.4357 on 1 procs for 1000 steps with 2000 atoms Performance: 3.038 ns/day, 7.899 hours/ns, 35.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.319 | 28.319 | 28.319 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023763 | 0.023763 | 0.023763 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.083162 | 0.083162 | 0.083162 | 0.0 | 0.29 Other | | 0.009978 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207004.0 ave 207004 max 207004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207004 Ave neighs/atom = 103.50200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.726147221234, Press = 0.00776164092361786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8037.9573 -8037.9573 -8116.2826 -8116.2826 303.12727 303.12727 24172.415 24172.415 335.37322 335.37322 63000 -8034.2196 -8034.2196 -8115.8627 -8115.8627 315.96727 315.96727 24203.752 24203.752 -1724.5639 -1724.5639 Loop time of 27.8576 on 1 procs for 1000 steps with 2000 atoms Performance: 3.101 ns/day, 7.738 hours/ns, 35.897 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.742 | 27.742 | 27.742 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023592 | 0.023592 | 0.023592 | 0.0 | 0.08 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.082039 | 0.082039 | 0.082039 | 0.0 | 0.29 Other | | 0.009684 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206716.0 ave 206716 max 206716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206716 Ave neighs/atom = 103.35800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.737894340654, Press = -0.900453437759943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8034.2196 -8034.2196 -8115.8627 -8115.8627 315.96727 315.96727 24203.752 24203.752 -1724.5639 -1724.5639 64000 -8037.6587 -8037.6587 -8118.9202 -8118.9202 314.49032 314.49032 24144.895 24144.895 2350.7825 2350.7825 Loop time of 28.0923 on 1 procs for 1000 steps with 2000 atoms Performance: 3.076 ns/day, 7.803 hours/ns, 35.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.976 | 27.976 | 27.976 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023722 | 0.023722 | 0.023722 | 0.0 | 0.08 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.082737 | 0.082737 | 0.082737 | 0.0 | 0.29 Other | | 0.00989 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206294.0 ave 206294 max 206294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206294 Ave neighs/atom = 103.14700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.754227673052, Press = -1.26575711035324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8037.6587 -8037.6587 -8118.9202 -8118.9202 314.49032 314.49032 24144.895 24144.895 2350.7825 2350.7825 65000 -8034.8119 -8034.8119 -8116.6304 -8116.6304 316.64594 316.64594 24161.85 24161.85 1436.6805 1436.6805 Loop time of 28.6301 on 1 procs for 1000 steps with 2000 atoms Performance: 3.018 ns/day, 7.953 hours/ns, 34.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.512 | 28.512 | 28.512 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 0.08 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.084297 | 0.084297 | 0.084297 | 0.0 | 0.29 Other | | 0.009878 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207518.0 ave 207518 max 207518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207518 Ave neighs/atom = 103.75900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.791183873267, Press = 0.839363090221859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8034.8119 -8034.8119 -8116.6304 -8116.6304 316.64594 316.64594 24161.85 24161.85 1436.6805 1436.6805 66000 -8033.7651 -8033.7651 -8114.6112 -8114.6112 312.88302 312.88302 24241.841 24241.841 -4583.878 -4583.878 Loop time of 28.5138 on 1 procs for 1000 steps with 2000 atoms Performance: 3.030 ns/day, 7.921 hours/ns, 35.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.397 | 28.397 | 28.397 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023934 | 0.023934 | 0.023934 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.083191 | 0.083191 | 0.083191 | 0.0 | 0.29 Other | | 0.01001 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206976.0 ave 206976 max 206976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206976 Ave neighs/atom = 103.48800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.818695464907, Press = -0.535848037567354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8033.7651 -8033.7651 -8114.6112 -8114.6112 312.88302 312.88302 24241.841 24241.841 -4583.878 -4583.878 67000 -8037.5714 -8037.5714 -8117.6135 -8117.6135 309.77087 309.77087 24162.598 24162.598 965.02412 965.02412 Loop time of 28.1361 on 1 procs for 1000 steps with 2000 atoms Performance: 3.071 ns/day, 7.816 hours/ns, 35.542 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.02 | 28.02 | 28.02 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023874 | 0.023874 | 0.023874 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.082619 | 0.082619 | 0.082619 | 0.0 | 0.29 Other | | 0.009948 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205208.0 ave 205208 max 205208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205208 Ave neighs/atom = 102.60400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864527431824, Press = -1.17041716982158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8037.5714 -8037.5714 -8117.6135 -8117.6135 309.77087 309.77087 24162.598 24162.598 965.02412 965.02412 68000 -8034.3072 -8034.3072 -8116.1651 -8116.1651 316.79857 316.79857 24168.901 24168.901 958.82376 958.82376 Loop time of 27.9456 on 1 procs for 1000 steps with 2000 atoms Performance: 3.092 ns/day, 7.763 hours/ns, 35.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.83 | 27.83 | 27.83 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023573 | 0.023573 | 0.023573 | 0.0 | 0.08 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.082092 | 0.082092 | 0.082092 | 0.0 | 0.29 Other | | 0.009857 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207012.0 ave 207012 max 207012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207012 Ave neighs/atom = 103.50600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879244322925, Press = -0.434095552718454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8034.3072 -8034.3072 -8116.1651 -8116.1651 316.79857 316.79857 24168.901 24168.901 958.82376 958.82376 69000 -8036.9253 -8036.9253 -8117.7334 -8117.7334 312.73581 312.73581 24185.635 24185.635 -885.14345 -885.14345 Loop time of 28.0697 on 1 procs for 1000 steps with 2000 atoms Performance: 3.078 ns/day, 7.797 hours/ns, 35.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.953 | 27.953 | 27.953 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 0.09 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.082516 | 0.082516 | 0.082516 | 0.0 | 0.29 Other | | 0.009857 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206698.0 ave 206698 max 206698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206698 Ave neighs/atom = 103.34900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.877072357642, Press = -0.148557421190735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8036.9253 -8036.9253 -8117.7334 -8117.7334 312.73581 312.73581 24185.635 24185.635 -885.14345 -885.14345 70000 -8031.9613 -8031.9613 -8113.7103 -8113.7103 316.37724 316.37724 24199.743 24199.743 -920.49746 -920.49746 Loop time of 28.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 3.031 ns/day, 7.918 hours/ns, 35.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.386 | 28.386 | 28.386 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024048 | 0.024048 | 0.024048 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.082749 | 0.082749 | 0.082749 | 0.0 | 0.29 Other | | 0.009923 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206740.0 ave 206740 max 206740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206740 Ave neighs/atom = 103.37000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898590793506, Press = -0.929671980277101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8031.9613 -8031.9613 -8113.7103 -8113.7103 316.37724 316.37724 24199.743 24199.743 -920.49746 -920.49746 71000 -8036.4797 -8036.4797 -8117.3658 -8117.3658 313.03768 313.03768 24152.36 24152.36 2098.7098 2098.7098 Loop time of 28.2468 on 1 procs for 1000 steps with 2000 atoms Performance: 3.059 ns/day, 7.846 hours/ns, 35.402 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.13 | 28.13 | 28.13 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023737 | 0.023737 | 0.023737 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.082706 | 0.082706 | 0.082706 | 0.0 | 0.29 Other | | 0.009896 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206036.0 ave 206036 max 206036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206036 Ave neighs/atom = 103.01800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.928034625297, Press = -1.05753529918813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8036.4797 -8036.4797 -8117.3658 -8117.3658 313.03768 313.03768 24152.36 24152.36 2098.7098 2098.7098 72000 -8031.2884 -8031.2884 -8112.9486 -8112.9486 316.03332 316.03332 24190.596 24190.596 -47.180061 -47.180061 Loop time of 28.2253 on 1 procs for 1000 steps with 2000 atoms Performance: 3.061 ns/day, 7.840 hours/ns, 35.429 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.109 | 28.109 | 28.109 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023839 | 0.023839 | 0.023839 | 0.0 | 0.08 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.082627 | 0.082627 | 0.082627 | 0.0 | 0.29 Other | | 0.009816 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207334.0 ave 207334 max 207334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207334 Ave neighs/atom = 103.66700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 24178.4811167843 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0