# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.431230753660202*${_u_distance} variable latticeconst_converted equal 5.431230753660202*1 lattice diamond ${latticeconst_converted} lattice diamond 5.4312307536602 Lattice spacing in x,y,z = 5.43123 5.43123 5.43123 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.3123 54.3123 54.3123) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000803947 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style kim Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_002 pair_coeff * * Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160211.897623003 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(1*1*${_u_distance}) variable V0_metal equal 160211.897623003/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160211.897623003*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160211.897623003 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.608 | 4.608 | 4.608 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36719.515 -36719.515 -37043.297 -37043.297 313.15 313.15 160211.9 160211.9 2158.6216 2158.6216 1000 -36360.931 -36360.931 -36687.74 -36687.74 316.07729 316.07729 159912.89 159912.89 -423.16789 -423.16789 Loop time of 69.6859 on 1 procs for 1000 steps with 8000 atoms Performance: 1.240 ns/day, 19.357 hours/ns, 14.350 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.921 | 68.921 | 68.921 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08497 | 0.08497 | 0.08497 | 0.0 | 0.12 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.61517 | 0.61517 | 0.61517 | 0.0 | 0.88 Other | | 0.06454 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36360.931 -36360.931 -36687.74 -36687.74 316.07729 316.07729 159912.89 159912.89 -423.16789 -423.16789 2000 -36396.137 -36396.137 -36713.126 -36713.126 306.57921 306.57921 159889.9 159889.9 -139.35956 -139.35956 Loop time of 72.0334 on 1 procs for 1000 steps with 8000 atoms Performance: 1.199 ns/day, 20.009 hours/ns, 13.882 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.198 | 71.198 | 71.198 | 0.0 | 98.84 Neigh | 0.16487 | 0.16487 | 0.16487 | 0.0 | 0.23 Comm | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.15 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.51002 | 0.51002 | 0.51002 | 0.0 | 0.71 Other | | 0.05439 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5027 ave 5027 max 5027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226836 ave 226836 max 226836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226836 Ave neighs/atom = 28.3545 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36396.137 -36396.137 -36713.126 -36713.126 306.57921 306.57921 159889.9 159889.9 -139.35956 -139.35956 3000 -36373.554 -36373.554 -36708.409 -36708.409 323.8599 323.8599 160217.23 160217.23 -2016.0837 -2016.0837 Loop time of 66.2263 on 1 procs for 1000 steps with 8000 atoms Performance: 1.305 ns/day, 18.396 hours/ns, 15.100 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.459 | 65.459 | 65.459 | 0.0 | 98.84 Neigh | 0.092203 | 0.092203 | 0.092203 | 0.0 | 0.14 Comm | 0.086226 | 0.086226 | 0.086226 | 0.0 | 0.13 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.53345 | 0.53345 | 0.53345 | 0.0 | 0.81 Other | | 0.05527 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227286 ave 227286 max 227286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227286 Ave neighs/atom = 28.4108 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36373.554 -36373.554 -36708.409 -36708.409 323.8599 323.8599 160217.23 160217.23 -2016.0837 -2016.0837 4000 -36388.612 -36388.612 -36712.602 -36712.602 313.35089 313.35089 160120.9 160120.9 -1130.9403 -1130.9403 Loop time of 66.6767 on 1 procs for 1000 steps with 8000 atoms Performance: 1.296 ns/day, 18.521 hours/ns, 14.998 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.773 | 65.773 | 65.773 | 0.0 | 98.65 Neigh | 0.12561 | 0.12561 | 0.12561 | 0.0 | 0.19 Comm | 0.10706 | 0.10706 | 0.10706 | 0.0 | 0.16 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.61534 | 0.61534 | 0.61534 | 0.0 | 0.92 Other | | 0.05521 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227194 ave 227194 max 227194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227194 Ave neighs/atom = 28.3992 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36388.612 -36388.612 -36712.602 -36712.602 313.35089 313.35089 160120.9 160120.9 -1130.9403 -1130.9403 5000 -36372.798 -36372.798 -36709.456 -36709.456 325.60397 325.60397 159992.08 159992.08 -165.19202 -165.19202 Loop time of 64.3793 on 1 procs for 1000 steps with 8000 atoms Performance: 1.342 ns/day, 17.883 hours/ns, 15.533 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.803 | 63.803 | 63.803 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10571 | 0.10571 | 0.10571 | 0.0 | 0.16 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.41471 | 0.41471 | 0.41471 | 0.0 | 0.64 Other | | 0.05556 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226736 ave 226736 max 226736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226736 Ave neighs/atom = 28.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 322.245909422904, Press = -697.600525192744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36372.798 -36372.798 -36709.456 -36709.456 325.60397 325.60397 159992.08 159992.08 -165.19202 -165.19202 6000 -36390.863 -36390.863 -36711.059 -36711.059 309.68125 309.68125 159661.31 159661.31 1000.648 1000.648 Loop time of 59.743 on 1 procs for 1000 steps with 8000 atoms Performance: 1.446 ns/day, 16.595 hours/ns, 16.738 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.063 | 59.063 | 59.063 | 0.0 | 98.86 Neigh | 0.041329 | 0.041329 | 0.041329 | 0.0 | 0.07 Comm | 0.066138 | 0.066138 | 0.066138 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47624 | 0.47624 | 0.47624 | 0.0 | 0.80 Other | | 0.09622 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226928 ave 226928 max 226928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226928 Ave neighs/atom = 28.366 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.798216588405, Press = -79.4021451499468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36390.863 -36390.863 -36711.059 -36711.059 309.68125 309.68125 159661.31 159661.31 1000.648 1000.648 7000 -36380.271 -36380.271 -36705.898 -36705.898 314.93499 314.93499 159883.98 159883.98 -413.08351 -413.08351 Loop time of 67.0452 on 1 procs for 1000 steps with 8000 atoms Performance: 1.289 ns/day, 18.624 hours/ns, 14.915 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.333 | 66.333 | 66.333 | 0.0 | 98.94 Neigh | 0.041367 | 0.041367 | 0.041367 | 0.0 | 0.06 Comm | 0.066124 | 0.066124 | 0.066124 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.54874 | 0.54874 | 0.54874 | 0.0 | 0.82 Other | | 0.0556 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5022 ave 5022 max 5022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226964 ave 226964 max 226964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226964 Ave neighs/atom = 28.3705 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.476039786677, Press = -13.6679854026119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36380.271 -36380.271 -36705.898 -36705.898 314.93499 314.93499 159883.98 159883.98 -413.08351 -413.08351 8000 -36387.288 -36387.288 -36712.726 -36712.726 314.75111 314.75111 160057.48 160057.48 -667.97071 -667.97071 Loop time of 61.839 on 1 procs for 1000 steps with 8000 atoms Performance: 1.397 ns/day, 17.178 hours/ns, 16.171 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.954 | 60.954 | 60.954 | 0.0 | 98.57 Neigh | 0.18287 | 0.18287 | 0.18287 | 0.0 | 0.30 Comm | 0.08811 | 0.08811 | 0.08811 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55963 | 0.55963 | 0.55963 | 0.0 | 0.90 Other | | 0.05484 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226988 ave 226988 max 226988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226988 Ave neighs/atom = 28.3735 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.343997222282, Press = -4.23637702034397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36387.288 -36387.288 -36712.726 -36712.726 314.75111 314.75111 160057.48 160057.48 -667.97071 -667.97071 9000 -36378.866 -36378.866 -36707.371 -36707.371 317.71742 317.71742 159926.15 159926.15 -411.56448 -411.56448 Loop time of 59.2736 on 1 procs for 1000 steps with 8000 atoms Performance: 1.458 ns/day, 16.465 hours/ns, 16.871 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.37 | 58.37 | 58.37 | 0.0 | 98.48 Neigh | 0.029516 | 0.029516 | 0.029516 | 0.0 | 0.05 Comm | 0.087272 | 0.087272 | 0.087272 | 0.0 | 0.15 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.67112 | 0.67112 | 0.67112 | 0.0 | 1.13 Other | | 0.1156 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5040 ave 5040 max 5040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227360 ave 227360 max 227360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227360 Ave neighs/atom = 28.42 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.338227680697, Press = -13.1537477284911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36378.866 -36378.866 -36707.371 -36707.371 317.71742 317.71742 159926.15 159926.15 -411.56448 -411.56448 10000 -36384.446 -36384.446 -36709.827 -36709.827 314.69621 314.69621 159876.55 159876.55 180.07442 180.07442 Loop time of 63.1566 on 1 procs for 1000 steps with 8000 atoms Performance: 1.368 ns/day, 17.543 hours/ns, 15.834 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.28 | 62.28 | 62.28 | 0.0 | 98.61 Neigh | 0.05875 | 0.05875 | 0.05875 | 0.0 | 0.09 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.23 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.61392 | 0.61392 | 0.61392 | 0.0 | 0.97 Other | | 0.05628 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227178 ave 227178 max 227178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227178 Ave neighs/atom = 28.3972 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.277271797278, Press = -9.69952155439033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36384.446 -36384.446 -36709.827 -36709.827 314.69621 314.69621 159876.55 159876.55 180.07442 180.07442 11000 -36384.403 -36384.403 -36706.992 -36706.992 311.99585 311.99585 159901.21 159901.21 -159.24724 -159.24724 Loop time of 60.6005 on 1 procs for 1000 steps with 8000 atoms Performance: 1.426 ns/day, 16.833 hours/ns, 16.502 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.885 | 59.885 | 59.885 | 0.0 | 98.82 Neigh | 0.06043 | 0.06043 | 0.06043 | 0.0 | 0.10 Comm | 0.086876 | 0.086876 | 0.086876 | 0.0 | 0.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.49186 | 0.49186 | 0.49186 | 0.0 | 0.81 Other | | 0.07601 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227056 ave 227056 max 227056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227056 Ave neighs/atom = 28.382 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.150198641449, Press = -9.88890661416192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36384.403 -36384.403 -36706.992 -36706.992 311.99585 311.99585 159901.21 159901.21 -159.24724 -159.24724 12000 -36382.763 -36382.763 -36709.945 -36709.945 316.43835 316.43835 159772.02 159772.02 497.10454 497.10454 Loop time of 64.0152 on 1 procs for 1000 steps with 8000 atoms Performance: 1.350 ns/day, 17.782 hours/ns, 15.621 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.199 | 63.199 | 63.199 | 0.0 | 98.72 Neigh | 0.08 | 0.08 | 0.08 | 0.0 | 0.12 Comm | 0.067111 | 0.067111 | 0.067111 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.63354 | 0.63354 | 0.63354 | 0.0 | 0.99 Other | | 0.03597 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227112 ave 227112 max 227112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227112 Ave neighs/atom = 28.389 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.197305025563, Press = -4.16318299107999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36382.763 -36382.763 -36709.945 -36709.945 316.43835 316.43835 159772.02 159772.02 497.10454 497.10454 13000 -36377.722 -36377.722 -36708.665 -36708.665 320.07547 320.07547 159909.16 159909.16 -215.73495 -215.73495 Loop time of 63.2741 on 1 procs for 1000 steps with 8000 atoms Performance: 1.365 ns/day, 17.576 hours/ns, 15.804 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.47 | 62.47 | 62.47 | 0.0 | 98.73 Neigh | 0.04042 | 0.04042 | 0.04042 | 0.0 | 0.06 Comm | 0.047247 | 0.047247 | 0.047247 | 0.0 | 0.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.67996 | 0.67996 | 0.67996 | 0.0 | 1.07 Other | | 0.03609 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5065 ave 5065 max 5065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227166 ave 227166 max 227166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227166 Ave neighs/atom = 28.3957 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.209739639785, Press = -5.90780797128053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36377.722 -36377.722 -36708.665 -36708.665 320.07547 320.07547 159909.16 159909.16 -215.73495 -215.73495 14000 -36389.115 -36389.115 -36711.137 -36711.137 311.44709 311.44709 159844.82 159844.82 -252.11851 -252.11851 Loop time of 53.4588 on 1 procs for 1000 steps with 8000 atoms Performance: 1.616 ns/day, 14.850 hours/ns, 18.706 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.652 | 52.652 | 52.652 | 0.0 | 98.49 Neigh | 0.13603 | 0.13603 | 0.13603 | 0.0 | 0.25 Comm | 0.097722 | 0.097722 | 0.097722 | 0.0 | 0.18 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.50043 | 0.50043 | 0.50043 | 0.0 | 0.94 Other | | 0.07212 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227204 ave 227204 max 227204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227204 Ave neighs/atom = 28.4005 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.288008914884, Press = -6.57803491184052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36389.115 -36389.115 -36711.137 -36711.137 311.44709 311.44709 159844.82 159844.82 -252.11851 -252.11851 15000 -36382.032 -36382.032 -36707.908 -36707.908 315.17523 315.17523 159833.59 159833.59 73.035 73.035 Loop time of 59.5583 on 1 procs for 1000 steps with 8000 atoms Performance: 1.451 ns/day, 16.544 hours/ns, 16.790 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.687 | 58.687 | 58.687 | 0.0 | 98.54 Neigh | 0.20386 | 0.20386 | 0.20386 | 0.0 | 0.34 Comm | 0.087759 | 0.087759 | 0.087759 | 0.0 | 0.15 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.48501 | 0.48501 | 0.48501 | 0.0 | 0.81 Other | | 0.09467 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227128 ave 227128 max 227128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227128 Ave neighs/atom = 28.391 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.186775282232, Press = -7.99331938631118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36382.032 -36382.032 -36707.908 -36707.908 315.17523 315.17523 159833.59 159833.59 73.035 73.035 16000 -36390.3 -36390.3 -36711.966 -36711.966 311.10433 311.10433 159896.03 159896.03 -336.15701 -336.15701 Loop time of 68.0907 on 1 procs for 1000 steps with 8000 atoms Performance: 1.269 ns/day, 18.914 hours/ns, 14.686 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.127 | 67.127 | 67.127 | 0.0 | 98.59 Neigh | 0.22037 | 0.22037 | 0.22037 | 0.0 | 0.32 Comm | 0.10748 | 0.10748 | 0.10748 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.60061 | 0.60061 | 0.60061 | 0.0 | 0.88 Other | | 0.03494 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227292 ave 227292 max 227292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227292 Ave neighs/atom = 28.4115 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.176960360372, Press = -3.5407154768675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36390.3 -36390.3 -36711.966 -36711.966 311.10433 311.10433 159896.03 159896.03 -336.15701 -336.15701 17000 -36380.421 -36380.421 -36707.554 -36707.554 316.39141 316.39141 159986.67 159986.67 -814.19973 -814.19973 Loop time of 72.2822 on 1 procs for 1000 steps with 8000 atoms Performance: 1.195 ns/day, 20.078 hours/ns, 13.835 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.36 | 71.36 | 71.36 | 0.0 | 98.72 Neigh | 0.040962 | 0.040962 | 0.040962 | 0.0 | 0.06 Comm | 0.065507 | 0.065507 | 0.065507 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.72032 | 0.72032 | 0.72032 | 0.0 | 1.00 Other | | 0.09522 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227210 ave 227210 max 227210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227210 Ave neighs/atom = 28.4013 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.18382354138, Press = -4.2185924804646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36380.421 -36380.421 -36707.554 -36707.554 316.39141 316.39141 159986.67 159986.67 -814.19973 -814.19973 18000 -36387.246 -36387.246 -36707.739 -36707.739 309.96921 309.96921 159822.46 159822.46 -61.859024 -61.859024 Loop time of 72.0588 on 1 procs for 1000 steps with 8000 atoms Performance: 1.199 ns/day, 20.016 hours/ns, 13.878 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.115 | 71.115 | 71.115 | 0.0 | 98.69 Neigh | 0.041005 | 0.041005 | 0.041005 | 0.0 | 0.06 Comm | 0.086295 | 0.086295 | 0.086295 | 0.0 | 0.12 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.78086 | 0.78086 | 0.78086 | 0.0 | 1.08 Other | | 0.0354 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227188 ave 227188 max 227188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227188 Ave neighs/atom = 28.3985 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.095465204818, Press = -3.30204471399041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36387.246 -36387.246 -36707.739 -36707.739 309.96921 309.96921 159822.46 159822.46 -61.859024 -61.859024 19000 -36377.792 -36377.792 -36704.046 -36704.046 315.54048 315.54048 159867.46 159867.46 -371.07885 -371.07885 Loop time of 72.1994 on 1 procs for 1000 steps with 8000 atoms Performance: 1.197 ns/day, 20.055 hours/ns, 13.851 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.322 | 71.322 | 71.322 | 0.0 | 98.79 Neigh | 0.1167 | 0.1167 | 0.1167 | 0.0 | 0.16 Comm | 0.14641 | 0.14641 | 0.14641 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.55921 | 0.55921 | 0.55921 | 0.0 | 0.77 Other | | 0.0547 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227246 ave 227246 max 227246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227246 Ave neighs/atom = 28.4058 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.159272854437, Press = -4.35063891069109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36377.792 -36377.792 -36704.046 -36704.046 315.54048 315.54048 159867.46 159867.46 -371.07885 -371.07885 20000 -36388.502 -36388.502 -36709.971 -36709.971 310.9129 310.9129 159911.36 159911.36 -408.45038 -408.45038 Loop time of 66.0591 on 1 procs for 1000 steps with 8000 atoms Performance: 1.308 ns/day, 18.350 hours/ns, 15.138 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.178 | 65.178 | 65.178 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.63974 | 0.63974 | 0.63974 | 0.0 | 0.97 Other | | 0.1156 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5061 ave 5061 max 5061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227238 ave 227238 max 227238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227238 Ave neighs/atom = 28.4047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.118677669304, Press = -3.03961058121004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36388.502 -36388.502 -36709.971 -36709.971 310.9129 310.9129 159911.36 159911.36 -408.45038 -408.45038 21000 -36384.162 -36384.162 -36710.262 -36710.262 315.39148 315.39148 159696.5 159696.5 1018.3899 1018.3899 Loop time of 69.4944 on 1 procs for 1000 steps with 8000 atoms Performance: 1.243 ns/day, 19.304 hours/ns, 14.390 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.691 | 68.691 | 68.691 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084935 | 0.084935 | 0.084935 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.64341 | 0.64341 | 0.64341 | 0.0 | 0.93 Other | | 0.07514 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227220 ave 227220 max 227220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227220 Ave neighs/atom = 28.4025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.118014715144, Press = -1.47373314155282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36384.162 -36384.162 -36710.262 -36710.262 315.39148 315.39148 159696.5 159696.5 1018.3899 1018.3899 22000 -36386.19 -36386.19 -36708.416 -36708.416 311.64528 311.64528 159783.7 159783.7 155.62042 155.62042 Loop time of 66.9514 on 1 procs for 1000 steps with 8000 atoms Performance: 1.290 ns/day, 18.598 hours/ns, 14.936 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.151 | 66.151 | 66.151 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085164 | 0.085164 | 0.085164 | 0.0 | 0.13 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.59944 | 0.59944 | 0.59944 | 0.0 | 0.90 Other | | 0.1154 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5041 ave 5041 max 5041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227190 ave 227190 max 227190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227190 Ave neighs/atom = 28.3987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.098822600082, Press = -3.40007263828481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36386.19 -36386.19 -36708.416 -36708.416 311.64528 311.64528 159783.7 159783.7 155.62042 155.62042 23000 -36394.238 -36394.238 -36710.652 -36710.652 306.02396 306.02396 159776.11 159776.11 5.4497467 5.4497467 Loop time of 82.6864 on 1 procs for 1000 steps with 8000 atoms Performance: 1.045 ns/day, 22.968 hours/ns, 12.094 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.51 | 81.51 | 81.51 | 0.0 | 98.58 Neigh | 0.20243 | 0.20243 | 0.20243 | 0.0 | 0.24 Comm | 0.12572 | 0.12572 | 0.12572 | 0.0 | 0.15 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.75485 | 0.75485 | 0.75485 | 0.0 | 0.91 Other | | 0.09346 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5047 ave 5047 max 5047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227172 ave 227172 max 227172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227172 Ave neighs/atom = 28.3965 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.070361074829, Press = -1.2179728136761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36394.238 -36394.238 -36710.652 -36710.652 306.02396 306.02396 159776.11 159776.11 5.4497467 5.4497467 24000 -36382.908 -36382.908 -36708.726 -36708.726 315.11919 315.11919 159965.35 159965.35 -769.25636 -769.25636 Loop time of 80.0616 on 1 procs for 1000 steps with 8000 atoms Performance: 1.079 ns/day, 22.239 hours/ns, 12.490 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.098 | 79.098 | 79.098 | 0.0 | 98.80 Neigh | 0.040837 | 0.040837 | 0.040837 | 0.0 | 0.05 Comm | 0.04569 | 0.04569 | 0.04569 | 0.0 | 0.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.78192 | 0.78192 | 0.78192 | 0.0 | 0.98 Other | | 0.09474 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227190 ave 227190 max 227190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227190 Ave neighs/atom = 28.3987 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.002964736846, Press = -1.84098855947098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36382.908 -36382.908 -36708.726 -36708.726 315.11919 315.11919 159965.35 159965.35 -769.25636 -769.25636 25000 -36383.552 -36383.552 -36712.948 -36712.948 318.58004 318.58004 159890.79 159890.79 -356.39623 -356.39623 Loop time of 76.2224 on 1 procs for 1000 steps with 8000 atoms Performance: 1.134 ns/day, 21.173 hours/ns, 13.119 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.199 | 75.199 | 75.199 | 0.0 | 98.66 Neigh | 0.22777 | 0.22777 | 0.22777 | 0.0 | 0.30 Comm | 0.045754 | 0.045754 | 0.045754 | 0.0 | 0.06 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.69618 | 0.69618 | 0.69618 | 0.0 | 0.91 Other | | 0.05411 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226970 ave 226970 max 226970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226970 Ave neighs/atom = 28.3712 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.968371925079, Press = -1.28555824609104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36383.552 -36383.552 -36712.948 -36712.948 318.58004 318.58004 159890.79 159890.79 -356.39623 -356.39623 26000 -36386.474 -36386.474 -36708.675 -36708.675 311.62048 311.62048 159864.51 159864.51 -104.0166 -104.0166 Loop time of 74.3305 on 1 procs for 1000 steps with 8000 atoms Performance: 1.162 ns/day, 20.647 hours/ns, 13.453 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.491 | 73.491 | 73.491 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10583 | 0.10583 | 0.10583 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.58812 | 0.58812 | 0.58812 | 0.0 | 0.79 Other | | 0.1458 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227066 ave 227066 max 227066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227066 Ave neighs/atom = 28.3833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.963060819852, Press = -1.72988689931487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36386.474 -36386.474 -36708.675 -36708.675 311.62048 311.62048 159864.51 159864.51 -104.0166 -104.0166 27000 -36384.462 -36384.462 -36708.258 -36708.258 313.16379 313.16379 159940.19 159940.19 -644.79596 -644.79596 Loop time of 72.3184 on 1 procs for 1000 steps with 8000 atoms Performance: 1.195 ns/day, 20.088 hours/ns, 13.828 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.468 | 71.468 | 71.468 | 0.0 | 98.82 Neigh | 0.018107 | 0.018107 | 0.018107 | 0.0 | 0.03 Comm | 0.10465 | 0.10465 | 0.10465 | 0.0 | 0.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.62308 | 0.62308 | 0.62308 | 0.0 | 0.86 Other | | 0.1049 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227252 ave 227252 max 227252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227252 Ave neighs/atom = 28.4065 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.978755894589, Press = -2.14491566226132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36384.462 -36384.462 -36708.258 -36708.258 313.16379 313.16379 159940.19 159940.19 -644.79596 -644.79596 28000 -36390.179 -36390.179 -36713.448 -36713.448 312.65346 312.65346 159836.24 159836.24 180.23788 180.23788 Loop time of 68.1704 on 1 procs for 1000 steps with 8000 atoms Performance: 1.267 ns/day, 18.936 hours/ns, 14.669 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.479 | 67.479 | 67.479 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13727 | 0.13727 | 0.13727 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.5189 | 0.5189 | 0.5189 | 0.0 | 0.76 Other | | 0.03556 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227178 ave 227178 max 227178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227178 Ave neighs/atom = 28.3972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.949021458294, Press = -1.85745270596287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36390.179 -36390.179 -36713.448 -36713.448 312.65346 312.65346 159836.24 159836.24 180.23788 180.23788 29000 -36382.437 -36382.437 -36708.737 -36708.737 315.58556 315.58556 159816.28 159816.28 215.03804 215.03804 Loop time of 65.7762 on 1 procs for 1000 steps with 8000 atoms Performance: 1.314 ns/day, 18.271 hours/ns, 15.203 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.909 | 64.909 | 64.909 | 0.0 | 98.68 Neigh | 0.11193 | 0.11193 | 0.11193 | 0.0 | 0.17 Comm | 0.046599 | 0.046599 | 0.046599 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.61335 | 0.61335 | 0.61335 | 0.0 | 0.93 Other | | 0.09548 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5040 ave 5040 max 5040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227334 ave 227334 max 227334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227334 Ave neighs/atom = 28.4168 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907898193869, Press = -1.90331630540063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36382.437 -36382.437 -36708.737 -36708.737 315.58556 315.58556 159816.28 159816.28 215.03804 215.03804 30000 -36382.215 -36382.215 -36702.482 -36702.482 309.75018 309.75018 159921.28 159921.28 -374.22331 -374.22331 Loop time of 61.6188 on 1 procs for 1000 steps with 8000 atoms Performance: 1.402 ns/day, 17.116 hours/ns, 16.229 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.977 | 60.977 | 60.977 | 0.0 | 98.96 Neigh | 0.019067 | 0.019067 | 0.019067 | 0.0 | 0.03 Comm | 0.086369 | 0.086369 | 0.086369 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.48059 | 0.48059 | 0.48059 | 0.0 | 0.78 Other | | 0.05535 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227114 ave 227114 max 227114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227114 Ave neighs/atom = 28.3893 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936494215329, Press = -1.69831300758278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36382.215 -36382.215 -36702.482 -36702.482 309.75018 309.75018 159921.28 159921.28 -374.22331 -374.22331 31000 -36376.801 -36376.801 -36708.072 -36708.072 320.39296 320.39296 159707.22 159707.22 1025.2607 1025.2607 Loop time of 70.194 on 1 procs for 1000 steps with 8000 atoms Performance: 1.231 ns/day, 19.498 hours/ns, 14.246 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.333 | 69.333 | 69.333 | 0.0 | 98.77 Neigh | 0.041489 | 0.041489 | 0.041489 | 0.0 | 0.06 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.15 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.63573 | 0.63573 | 0.63573 | 0.0 | 0.91 Other | | 0.07642 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227332 ave 227332 max 227332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227332 Ave neighs/atom = 28.4165 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.989465195989, Press = -1.74254054064128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36376.801 -36376.801 -36708.072 -36708.072 320.39296 320.39296 159707.22 159707.22 1025.2607 1025.2607 32000 -36381.639 -36381.639 -36705.932 -36705.932 313.64386 313.64386 159811.2 159811.2 179.46072 179.46072 Loop time of 63.3431 on 1 procs for 1000 steps with 8000 atoms Performance: 1.364 ns/day, 17.595 hours/ns, 15.787 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.709 | 62.709 | 62.709 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10714 | 0.10714 | 0.10714 | 0.0 | 0.17 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.43115 | 0.43115 | 0.43115 | 0.0 | 0.68 Other | | 0.09578 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227186 ave 227186 max 227186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227186 Ave neighs/atom = 28.3983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.993702994743, Press = -0.57835339145119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36381.639 -36381.639 -36705.932 -36705.932 313.64386 313.64386 159811.2 159811.2 179.46072 179.46072 33000 -36375.981 -36375.981 -36707.519 -36707.519 320.6509 320.6509 159835.8 159835.8 107.89487 107.89487 Loop time of 67.3856 on 1 procs for 1000 steps with 8000 atoms Performance: 1.282 ns/day, 18.718 hours/ns, 14.840 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.736 | 66.736 | 66.736 | 0.0 | 99.04 Neigh | 0.021009 | 0.021009 | 0.021009 | 0.0 | 0.03 Comm | 0.047088 | 0.047088 | 0.047088 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.46602 | 0.46602 | 0.46602 | 0.0 | 0.69 Other | | 0.1159 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227100 ave 227100 max 227100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227100 Ave neighs/atom = 28.3875 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.999752456793, Press = -1.20495872571492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36375.981 -36375.981 -36707.519 -36707.519 320.6509 320.6509 159835.8 159835.8 107.89487 107.89487 34000 -36380.338 -36380.338 -36708.071 -36708.071 316.97124 316.97124 159794.22 159794.22 329.96064 329.96064 Loop time of 62.2892 on 1 procs for 1000 steps with 8000 atoms Performance: 1.387 ns/day, 17.303 hours/ns, 16.054 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.44 | 61.44 | 61.44 | 0.0 | 98.64 Neigh | 0.14151 | 0.14151 | 0.14151 | 0.0 | 0.23 Comm | 0.1282 | 0.1282 | 0.1282 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52403 | 0.52403 | 0.52403 | 0.0 | 0.84 Other | | 0.0553 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227346 ave 227346 max 227346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227346 Ave neighs/atom = 28.4183 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.019583354641, Press = -1.22136795306068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36380.338 -36380.338 -36708.071 -36708.071 316.97124 316.97124 159794.22 159794.22 329.96064 329.96064 35000 -36389.923 -36389.923 -36713.705 -36713.705 313.14968 313.14968 159818.5 159818.5 -17.792468 -17.792468 Loop time of 65.279 on 1 procs for 1000 steps with 8000 atoms Performance: 1.324 ns/day, 18.133 hours/ns, 15.319 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.451 | 64.451 | 64.451 | 0.0 | 98.73 Neigh | 0.097428 | 0.097428 | 0.097428 | 0.0 | 0.15 Comm | 0.096464 | 0.096464 | 0.096464 | 0.0 | 0.15 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.57928 | 0.57928 | 0.57928 | 0.0 | 0.89 Other | | 0.055 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227208 ave 227208 max 227208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227208 Ave neighs/atom = 28.401 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.060575032095, Press = -1.16606616437981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36389.923 -36389.923 -36713.705 -36713.705 313.14968 313.14968 159818.5 159818.5 -17.792468 -17.792468 36000 -36382.063 -36382.063 -36705.753 -36705.753 313.06098 313.06098 159890.83 159890.83 -288.71958 -288.71958 Loop time of 62.4515 on 1 procs for 1000 steps with 8000 atoms Performance: 1.383 ns/day, 17.348 hours/ns, 16.012 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.687 | 61.687 | 61.687 | 0.0 | 98.78 Neigh | 0.081239 | 0.081239 | 0.081239 | 0.0 | 0.13 Comm | 0.066312 | 0.066312 | 0.066312 | 0.0 | 0.11 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.54129 | 0.54129 | 0.54129 | 0.0 | 0.87 Other | | 0.07586 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227192 ave 227192 max 227192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227192 Ave neighs/atom = 28.399 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.056728569082, Press = -0.838720851886299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36382.063 -36382.063 -36705.753 -36705.753 313.06098 313.06098 159890.83 159890.83 -288.71958 -288.71958 37000 -36383.094 -36383.094 -36710.71 -36710.71 316.85861 316.85861 159920.68 159920.68 -413.4743 -413.4743 Loop time of 61.4538 on 1 procs for 1000 steps with 8000 atoms Performance: 1.406 ns/day, 17.070 hours/ns, 16.272 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.724 | 60.724 | 60.724 | 0.0 | 98.81 Neigh | 0.095724 | 0.095724 | 0.095724 | 0.0 | 0.16 Comm | 0.047605 | 0.047605 | 0.047605 | 0.0 | 0.08 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.55025 | 0.55025 | 0.55025 | 0.0 | 0.90 Other | | 0.03587 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5062 ave 5062 max 5062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227284 ave 227284 max 227284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227284 Ave neighs/atom = 28.4105 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.061707005075, Press = -1.62406776345433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36383.094 -36383.094 -36710.71 -36710.71 316.85861 316.85861 159920.68 159920.68 -413.4743 -413.4743 38000 -36383.747 -36383.747 -36706.639 -36706.639 312.28907 312.28907 159749.94 159749.94 312.74983 312.74983 Loop time of 59.9968 on 1 procs for 1000 steps with 8000 atoms Performance: 1.440 ns/day, 16.666 hours/ns, 16.668 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.171 | 59.171 | 59.171 | 0.0 | 98.62 Neigh | 0.098626 | 0.098626 | 0.098626 | 0.0 | 0.16 Comm | 0.13829 | 0.13829 | 0.13829 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.53263 | 0.53263 | 0.53263 | 0.0 | 0.89 Other | | 0.0566 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227130 ave 227130 max 227130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227130 Ave neighs/atom = 28.3912 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.100970866409, Press = -1.16993780522411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36383.747 -36383.747 -36706.639 -36706.639 312.28907 312.28907 159749.94 159749.94 312.74983 312.74983 39000 -36376.769 -36376.769 -36704.579 -36704.579 317.04619 317.04619 159833.78 159833.78 -108.46164 -108.46164 Loop time of 56.1224 on 1 procs for 1000 steps with 8000 atoms Performance: 1.539 ns/day, 15.590 hours/ns, 17.818 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.354 | 55.354 | 55.354 | 0.0 | 98.63 Neigh | 0.017568 | 0.017568 | 0.017568 | 0.0 | 0.03 Comm | 0.087038 | 0.087038 | 0.087038 | 0.0 | 0.16 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.54759 | 0.54759 | 0.54759 | 0.0 | 0.98 Other | | 0.116 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5039 ave 5039 max 5039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227124 ave 227124 max 227124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227124 Ave neighs/atom = 28.3905 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.115340445146, Press = -1.47716728394965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36376.769 -36376.769 -36704.579 -36704.579 317.04619 317.04619 159833.78 159833.78 -108.46164 -108.46164 40000 -36380.978 -36380.978 -36707.898 -36707.898 316.18458 316.18458 159876.56 159876.56 -417.04061 -417.04061 Loop time of 70.6873 on 1 procs for 1000 steps with 8000 atoms Performance: 1.222 ns/day, 19.635 hours/ns, 14.147 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.984 | 69.984 | 69.984 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12057 | 0.12057 | 0.12057 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.53336 | 0.53336 | 0.53336 | 0.0 | 0.75 Other | | 0.04975 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227302 ave 227302 max 227302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227302 Ave neighs/atom = 28.4127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.11051106592, Press = -1.15909494700641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36380.978 -36380.978 -36707.898 -36707.898 316.18458 316.18458 159876.56 159876.56 -417.04061 -417.04061 41000 -36388.983 -36388.983 -36709.874 -36709.874 310.35366 310.35366 159894.38 159894.38 -474.07039 -474.07039 Loop time of 69.006 on 1 procs for 1000 steps with 8000 atoms Performance: 1.252 ns/day, 19.168 hours/ns, 14.491 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.368 | 68.368 | 68.368 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085288 | 0.085288 | 0.085288 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47675 | 0.47675 | 0.47675 | 0.0 | 0.69 Other | | 0.07561 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227194 ave 227194 max 227194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227194 Ave neighs/atom = 28.3992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.075970360603, Press = -0.851012806908973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36388.983 -36388.983 -36709.874 -36709.874 310.35366 310.35366 159894.38 159894.38 -474.07039 -474.07039 42000 -36381.348 -36381.348 -36709.127 -36709.127 317.01561 317.01561 160018.05 160018.05 -997.91124 -997.91124 Loop time of 69.39 on 1 procs for 1000 steps with 8000 atoms Performance: 1.245 ns/day, 19.275 hours/ns, 14.411 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.549 | 68.549 | 68.549 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12541 | 0.12541 | 0.12541 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.66014 | 0.66014 | 0.66014 | 0.0 | 0.95 Other | | 0.05541 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227296 ave 227296 max 227296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227296 Ave neighs/atom = 28.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.078565668414, Press = -1.37112065900048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36381.348 -36381.348 -36709.127 -36709.127 317.01561 317.01561 160018.05 160018.05 -997.91124 -997.91124 43000 -36391.88 -36391.88 -36712.671 -36712.671 310.25711 310.25711 159862.6 159862.6 -108.56414 -108.56414 Loop time of 67.4832 on 1 procs for 1000 steps with 8000 atoms Performance: 1.280 ns/day, 18.745 hours/ns, 14.819 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.748 | 66.748 | 66.748 | 0.0 | 98.91 Neigh | 0.038648 | 0.038648 | 0.038648 | 0.0 | 0.06 Comm | 0.065572 | 0.065572 | 0.065572 | 0.0 | 0.10 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.53607 | 0.53607 | 0.53607 | 0.0 | 0.79 Other | | 0.09503 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227158 ave 227158 max 227158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227158 Ave neighs/atom = 28.3947 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.070711485729, Press = -0.988011843930579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36391.88 -36391.88 -36712.671 -36712.671 310.25711 310.25711 159862.6 159862.6 -108.56414 -108.56414 44000 -36382.17 -36382.17 -36706.954 -36706.954 314.1189 314.1189 159894.09 159894.09 -765.55261 -765.55261 Loop time of 65.2941 on 1 procs for 1000 steps with 8000 atoms Performance: 1.323 ns/day, 18.137 hours/ns, 15.315 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.419 | 64.419 | 64.419 | 0.0 | 98.66 Neigh | 0.080826 | 0.080826 | 0.080826 | 0.0 | 0.12 Comm | 0.14652 | 0.14652 | 0.14652 | 0.0 | 0.22 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.57264 | 0.57264 | 0.57264 | 0.0 | 0.88 Other | | 0.07529 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227228 ave 227228 max 227228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227228 Ave neighs/atom = 28.4035 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.04532082107, Press = -1.31595928436188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36382.17 -36382.17 -36706.954 -36706.954 314.1189 314.1189 159894.09 159894.09 -765.55261 -765.55261 45000 -36385.862 -36385.862 -36705.779 -36705.779 309.41188 309.41188 159934.1 159934.1 -667.35433 -667.35433 Loop time of 62.997 on 1 procs for 1000 steps with 8000 atoms Performance: 1.371 ns/day, 17.499 hours/ns, 15.874 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.229 | 62.229 | 62.229 | 0.0 | 98.78 Neigh | 0.072173 | 0.072173 | 0.072173 | 0.0 | 0.11 Comm | 0.087154 | 0.087154 | 0.087154 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55299 | 0.55299 | 0.55299 | 0.0 | 0.88 Other | | 0.05553 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227162 ave 227162 max 227162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227162 Ave neighs/atom = 28.3953 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.059991114981, Press = -0.825897521721063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36385.862 -36385.862 -36705.779 -36705.779 309.41188 309.41188 159934.1 159934.1 -667.35433 -667.35433 46000 -36382.285 -36382.285 -36708.613 -36708.613 315.61305 315.61305 159727.41 159727.41 173.52888 173.52888 Loop time of 74.8868 on 1 procs for 1000 steps with 8000 atoms Performance: 1.154 ns/day, 20.802 hours/ns, 13.353 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.866 | 73.866 | 73.866 | 0.0 | 98.64 Neigh | 0.080091 | 0.080091 | 0.080091 | 0.0 | 0.11 Comm | 0.085895 | 0.085895 | 0.085895 | 0.0 | 0.11 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.77051 | 0.77051 | 0.77051 | 0.0 | 1.03 Other | | 0.08462 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5065 ave 5065 max 5065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227308 ave 227308 max 227308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227308 Ave neighs/atom = 28.4135 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.074569071741, Press = -1.30220703787538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36382.285 -36382.285 -36708.613 -36708.613 315.61305 315.61305 159727.41 159727.41 173.52888 173.52888 47000 -36381.632 -36381.632 -36706.371 -36706.371 314.07578 314.07578 159869.3 159869.3 -361.20763 -361.20763 Loop time of 77.5766 on 1 procs for 1000 steps with 8000 atoms Performance: 1.114 ns/day, 21.549 hours/ns, 12.890 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.598 | 76.598 | 76.598 | 0.0 | 98.74 Neigh | 0.14234 | 0.14234 | 0.14234 | 0.0 | 0.18 Comm | 0.045514 | 0.045514 | 0.045514 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.71681 | 0.71681 | 0.71681 | 0.0 | 0.92 Other | | 0.07401 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227338 ave 227338 max 227338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227338 Ave neighs/atom = 28.4172 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.098811085279, Press = -1.33815897140813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36381.632 -36381.632 -36706.371 -36706.371 314.07578 314.07578 159869.3 159869.3 -361.20763 -361.20763 48000 -36389.542 -36389.542 -36711.887 -36711.887 311.76041 311.76041 159926.71 159926.71 -403.67291 -403.67291 Loop time of 79.6255 on 1 procs for 1000 steps with 8000 atoms Performance: 1.085 ns/day, 22.118 hours/ns, 12.559 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.703 | 78.703 | 78.703 | 0.0 | 98.84 Neigh | 0.039183 | 0.039183 | 0.039183 | 0.0 | 0.05 Comm | 0.12418 | 0.12418 | 0.12418 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.68461 | 0.68461 | 0.68461 | 0.0 | 0.86 Other | | 0.07414 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227308 ave 227308 max 227308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227308 Ave neighs/atom = 28.4135 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.100392196373, Press = -1.05563549599328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36389.542 -36389.542 -36711.887 -36711.887 311.76041 311.76041 159926.71 159926.71 -403.67291 -403.67291 49000 -36386.263 -36386.263 -36707.087 -36707.087 310.28932 310.28932 159821.84 159821.84 57.295232 57.295232 Loop time of 78.481 on 1 procs for 1000 steps with 8000 atoms Performance: 1.101 ns/day, 21.800 hours/ns, 12.742 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.371 | 77.371 | 77.371 | 0.0 | 98.59 Neigh | 0.1724 | 0.1724 | 0.1724 | 0.0 | 0.22 Comm | 0.065947 | 0.065947 | 0.065947 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.77742 | 0.77742 | 0.77742 | 0.0 | 0.99 Other | | 0.09432 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227290 ave 227290 max 227290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227290 Ave neighs/atom = 28.4112 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.116649828436, Press = -0.870450870815572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36386.263 -36386.263 -36707.087 -36707.087 310.28932 310.28932 159821.84 159821.84 57.295232 57.295232 50000 -36377.978 -36377.978 -36703.186 -36703.186 314.52981 314.52981 159807.78 159807.78 144.79222 144.79222 Loop time of 80.031 on 1 procs for 1000 steps with 8000 atoms Performance: 1.080 ns/day, 22.231 hours/ns, 12.495 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.992 | 78.992 | 78.992 | 0.0 | 98.70 Neigh | 0.041596 | 0.041596 | 0.041596 | 0.0 | 0.05 Comm | 0.08496 | 0.08496 | 0.08496 | 0.0 | 0.11 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.8177 | 0.8177 | 0.8177 | 0.0 | 1.02 Other | | 0.09447 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227346 ave 227346 max 227346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227346 Ave neighs/atom = 28.4183 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.133558781432, Press = -1.23671653901668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36377.978 -36377.978 -36703.186 -36703.186 314.52981 314.52981 159807.78 159807.78 144.79222 144.79222 51000 -36386.927 -36386.927 -36708.031 -36708.031 310.55927 310.55927 159835.72 159835.72 -239.48911 -239.48911 Loop time of 79.4694 on 1 procs for 1000 steps with 8000 atoms Performance: 1.087 ns/day, 22.075 hours/ns, 12.583 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.409 | 78.409 | 78.409 | 0.0 | 98.67 Neigh | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.20 Comm | 0.065265 | 0.065265 | 0.065265 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.77301 | 0.77301 | 0.77301 | 0.0 | 0.97 Other | | 0.06358 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227206 ave 227206 max 227206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227206 Ave neighs/atom = 28.4007 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.144614061522, Press = -1.14881967306051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36386.927 -36386.927 -36708.031 -36708.031 310.55927 310.55927 159835.72 159835.72 -239.48911 -239.48911 52000 -36381.725 -36381.725 -36706.45 -36706.45 314.06251 314.06251 159721.41 159721.41 603.00135 603.00135 Loop time of 77.9469 on 1 procs for 1000 steps with 8000 atoms Performance: 1.108 ns/day, 21.652 hours/ns, 12.829 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.97 | 76.97 | 76.97 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13532 | 0.13532 | 0.13532 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.76735 | 0.76735 | 0.76735 | 0.0 | 0.98 Other | | 0.07447 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5064 ave 5064 max 5064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227376 ave 227376 max 227376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227376 Ave neighs/atom = 28.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.176851954672, Press = -1.11809727946757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36381.725 -36381.725 -36706.45 -36706.45 314.06251 314.06251 159721.41 159721.41 603.00135 603.00135 53000 -36382.428 -36382.428 -36708.096 -36708.096 314.97395 314.97395 159895.54 159895.54 -331.47158 -331.47158 Loop time of 75.064 on 1 procs for 1000 steps with 8000 atoms Performance: 1.151 ns/day, 20.851 hours/ns, 13.322 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.31 | 74.31 | 74.31 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11444 | 0.11444 | 0.11444 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.60537 | 0.60537 | 0.60537 | 0.0 | 0.81 Other | | 0.03456 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227404 ave 227404 max 227404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227404 Ave neighs/atom = 28.4255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.187512591524, Press = -1.1428641901701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36382.428 -36382.428 -36708.096 -36708.096 314.97395 314.97395 159895.54 159895.54 -331.47158 -331.47158 54000 -36385.686 -36385.686 -36709.546 -36709.546 313.22578 313.22578 159826.55 159826.55 163.0381 163.0381 Loop time of 76.3172 on 1 procs for 1000 steps with 8000 atoms Performance: 1.132 ns/day, 21.199 hours/ns, 13.103 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.374 | 75.374 | 75.374 | 0.0 | 98.76 Neigh | 0.036313 | 0.036313 | 0.036313 | 0.0 | 0.05 Comm | 0.15578 | 0.15578 | 0.15578 | 0.0 | 0.20 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.6561 | 0.6561 | 0.6561 | 0.0 | 0.86 Other | | 0.09503 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227278 ave 227278 max 227278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227278 Ave neighs/atom = 28.4097 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214336570394, Press = -0.847468393559788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36385.686 -36385.686 -36709.546 -36709.546 313.22578 313.22578 159826.55 159826.55 163.0381 163.0381 55000 -36376.362 -36376.362 -36705.392 -36705.392 318.22532 318.22532 159853.08 159853.08 -429.16424 -429.16424 Loop time of 84.4408 on 1 procs for 1000 steps with 8000 atoms Performance: 1.023 ns/day, 23.456 hours/ns, 11.843 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.489 | 83.489 | 83.489 | 0.0 | 98.87 Neigh | 0.12785 | 0.12785 | 0.12785 | 0.0 | 0.15 Comm | 0.084735 | 0.084735 | 0.084735 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.68552 | 0.68552 | 0.68552 | 0.0 | 0.81 Other | | 0.0536 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227192 ave 227192 max 227192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227192 Ave neighs/atom = 28.399 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22804585632, Press = -0.647052484911731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36376.362 -36376.362 -36705.392 -36705.392 318.22532 318.22532 159853.08 159853.08 -429.16424 -429.16424 56000 -36385.143 -36385.143 -36707.365 -36707.365 311.64154 311.64154 159878.63 159878.63 -334.7742 -334.7742 Loop time of 85.7522 on 1 procs for 1000 steps with 8000 atoms Performance: 1.008 ns/day, 23.820 hours/ns, 11.662 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.91 | 84.91 | 84.91 | 0.0 | 99.02 Neigh | 0.060642 | 0.060642 | 0.060642 | 0.0 | 0.07 Comm | 0.083949 | 0.083949 | 0.083949 | 0.0 | 0.10 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.64351 | 0.64351 | 0.64351 | 0.0 | 0.75 Other | | 0.05372 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227228 ave 227228 max 227228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227228 Ave neighs/atom = 28.4035 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24513896645, Press = -0.959897208863042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36385.143 -36385.143 -36707.365 -36707.365 311.64154 311.64154 159878.63 159878.63 -334.7742 -334.7742 57000 -36388.866 -36388.866 -36710.843 -36710.843 311.40344 311.40344 159850.89 159850.89 -246.30785 -246.30785 Loop time of 86.1484 on 1 procs for 1000 steps with 8000 atoms Performance: 1.003 ns/day, 23.930 hours/ns, 11.608 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.355 | 85.355 | 85.355 | 0.0 | 99.08 Neigh | 0.041058 | 0.041058 | 0.041058 | 0.0 | 0.05 Comm | 0.064588 | 0.064588 | 0.064588 | 0.0 | 0.07 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.61406 | 0.61406 | 0.61406 | 0.0 | 0.71 Other | | 0.07405 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5065 ave 5065 max 5065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227232 ave 227232 max 227232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227232 Ave neighs/atom = 28.404 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247172877012, Press = -0.46126959001378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36388.866 -36388.866 -36710.843 -36710.843 311.40344 311.40344 159850.89 159850.89 -246.30785 -246.30785 58000 -36387.42 -36387.42 -36706.513 -36706.513 308.61438 308.61438 159930.39 159930.39 -626.24768 -626.24768 Loop time of 84.5777 on 1 procs for 1000 steps with 8000 atoms Performance: 1.022 ns/day, 23.494 hours/ns, 11.823 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.504 | 83.504 | 83.504 | 0.0 | 98.73 Neigh | 0.19058 | 0.19058 | 0.19058 | 0.0 | 0.23 Comm | 0.14588 | 0.14588 | 0.14588 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.66372 | 0.66372 | 0.66372 | 0.0 | 0.78 Other | | 0.07349 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5057 ave 5057 max 5057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227182 ave 227182 max 227182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227182 Ave neighs/atom = 28.3977 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.217480923417, Press = -0.973642600690039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36387.42 -36387.42 -36706.513 -36706.513 308.61438 308.61438 159930.39 159930.39 -626.24768 -626.24768 59000 -36380.544 -36380.544 -36706.398 -36706.398 315.15376 315.15376 159792.77 159792.77 257.03189 257.03189 Loop time of 83.2193 on 1 procs for 1000 steps with 8000 atoms Performance: 1.038 ns/day, 23.116 hours/ns, 12.016 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.394 | 82.394 | 82.394 | 0.0 | 99.01 Neigh | 0.040647 | 0.040647 | 0.040647 | 0.0 | 0.05 Comm | 0.084822 | 0.084822 | 0.084822 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.64518 | 0.64518 | 0.64518 | 0.0 | 0.78 Other | | 0.05453 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227148 ave 227148 max 227148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227148 Ave neighs/atom = 28.3935 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.210171517957, Press = -0.758686447834699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36380.544 -36380.544 -36706.398 -36706.398 315.15376 315.15376 159792.77 159792.77 257.03189 257.03189 60000 -36386.246 -36386.246 -36710.931 -36710.931 314.02302 314.02302 159773.08 159773.08 165.22071 165.22071 Loop time of 82.1391 on 1 procs for 1000 steps with 8000 atoms Performance: 1.052 ns/day, 22.816 hours/ns, 12.174 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.088 | 81.088 | 81.088 | 0.0 | 98.72 Neigh | 0.073288 | 0.073288 | 0.073288 | 0.0 | 0.09 Comm | 0.11382 | 0.11382 | 0.11382 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.75061 | 0.75061 | 0.75061 | 0.0 | 0.91 Other | | 0.1136 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227142 ave 227142 max 227142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227142 Ave neighs/atom = 28.3927 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 159835.219248015 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0