# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5577528923749933*${_u_distance} variable latticeconst_converted equal 3.5577528923749933*1 lattice diamond ${latticeconst_converted} lattice diamond 3.55775289237499 Lattice spacing in x,y,z = 3.5577529 3.5577529 3.5577529 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.577529 35.577529 35.577529) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.002 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45032.6330876461 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45032.6330876461/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45032.6330876461/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45032.6330876461/(1*1*${_u_distance}) variable V0_metal equal 45032.6330876461/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45032.6330876461*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45032.6330876461 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58261.946 -58261.946 -58585.729 -58585.729 313.15 313.15 45032.633 45032.633 7679.6348 7679.6348 1000 -57909.167 -57909.167 -58228.572 -58228.572 308.91653 308.91653 45189.726 45189.726 2970.2744 2970.2744 Loop time of 65.1444 on 1 procs for 1000 steps with 8000 atoms Performance: 1.326 ns/day, 18.096 hours/ns, 15.351 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.71 | 64.71 | 64.71 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054732 | 0.054732 | 0.054732 | 0.0 | 0.08 Output | 6.81e-05 | 6.81e-05 | 6.81e-05 | 0.0 | 0.00 Modify | 0.34467 | 0.34467 | 0.34467 | 0.0 | 0.53 Other | | 0.03486 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976000.0 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -57909.167 -57909.167 -58228.572 -58228.572 308.91653 308.91653 45189.726 45189.726 2970.2744 2970.2744 2000 -57942.474 -57942.474 -58249.732 -58249.732 297.16792 297.16792 45206.607 45206.607 769.82796 769.82796 Loop time of 67.5756 on 1 procs for 1000 steps with 8000 atoms Performance: 1.279 ns/day, 18.771 hours/ns, 14.798 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.154 | 67.154 | 67.154 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059202 | 0.059202 | 0.059202 | 0.0 | 0.09 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.32954 | 0.32954 | 0.32954 | 0.0 | 0.49 Other | | 0.03239 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8929.00 ave 8929 max 8929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921092.0 ave 921092 max 921092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921092 Ave neighs/atom = 115.13650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -57942.474 -57942.474 -58249.732 -58249.732 297.16792 297.16792 45206.607 45206.607 769.82796 769.82796 3000 -57928.658 -57928.658 -58249.66 -58249.66 310.46141 310.46141 45228.532 45228.532 -2375.541 -2375.541 Loop time of 64.4009 on 1 procs for 1000 steps with 8000 atoms Performance: 1.342 ns/day, 17.889 hours/ns, 15.528 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.99 | 63.99 | 63.99 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058266 | 0.058266 | 0.058266 | 0.0 | 0.09 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.32011 | 0.32011 | 0.32011 | 0.0 | 0.50 Other | | 0.0322 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8856.00 ave 8856 max 8856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921586.0 ave 921586 max 921586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921586 Ave neighs/atom = 115.19825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -57928.658 -57928.658 -58249.66 -58249.66 310.46141 310.46141 45228.532 45228.532 -2375.541 -2375.541 4000 -57931.584 -57931.584 -58263.031 -58263.031 320.56367 320.56367 45234.622 45234.622 -2124.2394 -2124.2394 Loop time of 72.3974 on 1 procs for 1000 steps with 8000 atoms Performance: 1.193 ns/day, 20.110 hours/ns, 13.813 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.881 | 71.881 | 71.881 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068452 | 0.068452 | 0.068452 | 0.0 | 0.09 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.41563 | 0.41563 | 0.41563 | 0.0 | 0.57 Other | | 0.03274 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8889.00 ave 8889 max 8889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919438.0 ave 919438 max 919438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919438 Ave neighs/atom = 114.92975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -57931.584 -57931.584 -58263.031 -58263.031 320.56367 320.56367 45234.622 45234.622 -2124.2394 -2124.2394 5000 -57936.474 -57936.474 -58252.824 -58252.824 305.9622 305.9622 45241.593 45241.593 -3248.3049 -3248.3049 Loop time of 68.2093 on 1 procs for 1000 steps with 8000 atoms Performance: 1.267 ns/day, 18.947 hours/ns, 14.661 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.718 | 67.718 | 67.718 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078733 | 0.078733 | 0.078733 | 0.0 | 0.12 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.36032 | 0.36032 | 0.36032 | 0.0 | 0.53 Other | | 0.05243 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8852.00 ave 8852 max 8852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921498.0 ave 921498 max 921498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921498 Ave neighs/atom = 115.18725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.788263125594, Press = 1515.69201948736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -57936.474 -57936.474 -58252.824 -58252.824 305.9622 305.9622 45241.593 45241.593 -3248.3049 -3248.3049 6000 -57926.575 -57926.575 -58256.503 -58256.503 319.09378 319.09378 45220.952 45220.952 -673.54209 -673.54209 Loop time of 64.4236 on 1 procs for 1000 steps with 8000 atoms Performance: 1.341 ns/day, 17.895 hours/ns, 15.522 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.027 | 64.027 | 64.027 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057985 | 0.057985 | 0.057985 | 0.0 | 0.09 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.30591 | 0.30591 | 0.30591 | 0.0 | 0.47 Other | | 0.03227 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8799.00 ave 8799 max 8799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920432.0 ave 920432 max 920432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920432 Ave neighs/atom = 115.05400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.725419454104, Press = 191.927450722253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -57926.575 -57926.575 -58256.503 -58256.503 319.09378 319.09378 45220.952 45220.952 -673.54209 -673.54209 7000 -57938.225 -57938.225 -58258.934 -58258.934 310.178 310.178 45198.581 45198.581 868.08382 868.08382 Loop time of 72.2592 on 1 procs for 1000 steps with 8000 atoms Performance: 1.196 ns/day, 20.072 hours/ns, 13.839 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.807 | 71.807 | 71.807 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059214 | 0.059214 | 0.059214 | 0.0 | 0.08 Output | 5.69e-05 | 5.69e-05 | 5.69e-05 | 0.0 | 0.00 Modify | 0.36008 | 0.36008 | 0.36008 | 0.0 | 0.50 Other | | 0.03283 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8811.00 ave 8811 max 8811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921128.0 ave 921128 max 921128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921128 Ave neighs/atom = 115.14100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.994802032123, Press = 67.4022326065573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -57938.225 -57938.225 -58258.934 -58258.934 310.178 310.178 45198.581 45198.581 868.08382 868.08382 8000 -57928.078 -57928.078 -58258.064 -58258.064 319.15041 319.15041 45196.52 45196.52 2076.135 2076.135 Loop time of 132.557 on 1 procs for 1000 steps with 8000 atoms Performance: 0.652 ns/day, 36.821 hours/ns, 7.544 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.59 | 131.59 | 131.59 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18038 | 0.18038 | 0.18038 | 0.0 | 0.14 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.68262 | 0.68262 | 0.68262 | 0.0 | 0.51 Other | | 0.1026 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890.00 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921910.0 ave 921910 max 921910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921910 Ave neighs/atom = 115.23875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.087115923904, Press = 33.2074293863717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -57928.078 -57928.078 -58258.064 -58258.064 319.15041 319.15041 45196.52 45196.52 2076.135 2076.135 9000 -57934.215 -57934.215 -58255.743 -58255.743 310.97065 310.97065 45194.258 45194.258 1696.1248 1696.1248 Loop time of 123.311 on 1 procs for 1000 steps with 8000 atoms Performance: 0.701 ns/day, 34.253 hours/ns, 8.110 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.37 | 122.37 | 122.37 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2301 | 0.2301 | 0.2301 | 0.0 | 0.19 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.64679 | 0.64679 | 0.64679 | 0.0 | 0.52 Other | | 0.06153 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923340.0 ave 923340 max 923340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923340 Ave neighs/atom = 115.41750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.029663717159, Press = 20.3811323828854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -57934.215 -57934.215 -58255.743 -58255.743 310.97065 310.97065 45194.258 45194.258 1696.1248 1696.1248 10000 -57935.042 -57935.042 -58257.585 -58257.585 311.95154 311.95154 45197.022 45197.022 1493.8599 1493.8599 Loop time of 125.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.687 ns/day, 34.947 hours/ns, 7.949 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.03 | 125.03 | 125.03 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070333 | 0.070333 | 0.070333 | 0.0 | 0.06 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.61736 | 0.61736 | 0.61736 | 0.0 | 0.49 Other | | 0.09283 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8868.00 ave 8868 max 8868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922050.0 ave 922050 max 922050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922050 Ave neighs/atom = 115.25625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.119979601468, Press = 7.1606965094012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -57935.042 -57935.042 -58257.585 -58257.585 311.95154 311.95154 45197.022 45197.022 1493.8599 1493.8599 11000 -57926.535 -57926.535 -58255.46 -58255.46 318.12351 318.12351 45227.374 45227.374 -1704.0096 -1704.0096 Loop time of 125.468 on 1 procs for 1000 steps with 8000 atoms Performance: 0.689 ns/day, 34.852 hours/ns, 7.970 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.75 | 124.75 | 124.75 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089069 | 0.089069 | 0.089069 | 0.0 | 0.07 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.57264 | 0.57264 | 0.57264 | 0.0 | 0.46 Other | | 0.05236 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860.00 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922948.0 ave 922948 max 922948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922948 Ave neighs/atom = 115.36850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.072764261152, Press = -3.3846659633164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -57926.535 -57926.535 -58255.46 -58255.46 318.12351 318.12351 45227.374 45227.374 -1704.0096 -1704.0096 12000 -57936.955 -57936.955 -58259.719 -58259.719 312.16619 312.16619 45242.065 45242.065 -3707.3771 -3707.3771 Loop time of 122.185 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.940 hours/ns, 8.184 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.4 | 121.4 | 121.4 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16113 | 0.16113 | 0.16113 | 0.0 | 0.13 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.56745 | 0.56745 | 0.56745 | 0.0 | 0.46 Other | | 0.0524 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831.00 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920594.0 ave 920594 max 920594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920594 Ave neighs/atom = 115.07425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.127234013468, Press = 6.87961334992063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -57936.955 -57936.955 -58259.719 -58259.719 312.16619 312.16619 45242.065 45242.065 -3707.3771 -3707.3771 13000 -57927.313 -57927.313 -58254.718 -58254.718 316.65419 316.65419 45223.014 45223.014 -1072.0489 -1072.0489 Loop time of 118.238 on 1 procs for 1000 steps with 8000 atoms Performance: 0.731 ns/day, 32.844 hours/ns, 8.458 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.37 | 117.37 | 117.37 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14883 | 0.14883 | 0.14883 | 0.0 | 0.13 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.6662 | 0.6662 | 0.6662 | 0.0 | 0.56 Other | | 0.05272 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830.00 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920126.0 ave 920126 max 920126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920126 Ave neighs/atom = 115.01575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.210375071493, Press = 12.9756102389304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -57927.313 -57927.313 -58254.718 -58254.718 316.65419 316.65419 45223.014 45223.014 -1072.0489 -1072.0489 14000 -57937.157 -57937.157 -58255.841 -58255.841 308.21911 308.21911 45217.07 45217.07 -1245.5203 -1245.5203 Loop time of 107.218 on 1 procs for 1000 steps with 8000 atoms Performance: 0.806 ns/day, 29.783 hours/ns, 9.327 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.51 | 106.51 | 106.51 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14646 | 0.14646 | 0.14646 | 0.0 | 0.14 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.52378 | 0.52378 | 0.52378 | 0.0 | 0.49 Other | | 0.03303 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8885.00 ave 8885 max 8885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921124.0 ave 921124 max 921124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921124 Ave neighs/atom = 115.14050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.154476944845, Press = 13.2249796235542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -57937.157 -57937.157 -58255.841 -58255.841 308.21911 308.21911 45217.07 45217.07 -1245.5203 -1245.5203 15000 -57929.912 -57929.912 -58256.928 -58256.928 316.27743 316.27743 45208.657 45208.657 278.12141 278.12141 Loop time of 115.077 on 1 procs for 1000 steps with 8000 atoms Performance: 0.751 ns/day, 31.966 hours/ns, 8.690 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.35 | 114.35 | 114.35 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09915 | 0.09915 | 0.09915 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.57768 | 0.57768 | 0.57768 | 0.0 | 0.50 Other | | 0.05239 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8837.00 ave 8837 max 8837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920142.0 ave 920142 max 920142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920142 Ave neighs/atom = 115.01775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.096619210735, Press = 14.8350906857704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -57929.912 -57929.912 -58256.928 -58256.928 316.27743 316.27743 45208.657 45208.657 278.12141 278.12141 16000 -57933.351 -57933.351 -58253.162 -58253.162 309.30893 309.30893 45180.036 45180.036 2847.6199 2847.6199 Loop time of 106.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.810 ns/day, 29.628 hours/ns, 9.376 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.92 | 105.92 | 105.92 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.11 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.50459 | 0.50459 | 0.50459 | 0.0 | 0.47 Other | | 0.1124 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8854.00 ave 8854 max 8854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921968.0 ave 921968 max 921968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921968 Ave neighs/atom = 115.24600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.964630626164, Press = 16.8868653606756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -57933.351 -57933.351 -58253.162 -58253.162 309.30893 309.30893 45180.036 45180.036 2847.6199 2847.6199 17000 -57937.528 -57937.528 -58258.677 -58258.677 310.60353 310.60353 45167.466 45167.466 4576.789 4576.789 Loop time of 103.882 on 1 procs for 1000 steps with 8000 atoms Performance: 0.832 ns/day, 28.856 hours/ns, 9.626 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.06 | 103.06 | 103.06 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1197 | 0.1197 | 0.1197 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.60661 | 0.60661 | 0.60661 | 0.0 | 0.58 Other | | 0.09251 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8864.00 ave 8864 max 8864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922372.0 ave 922372 max 922372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922372 Ave neighs/atom = 115.29650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.932090003507, Press = 10.4071430386601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -57937.528 -57937.528 -58258.677 -58258.677 310.60353 310.60353 45167.466 45167.466 4576.789 4576.789 18000 -57929.507 -57929.507 -58249.836 -58249.836 309.81101 309.81101 45195.879 45195.879 1392.1862 1392.1862 Loop time of 106.694 on 1 procs for 1000 steps with 8000 atoms Performance: 0.810 ns/day, 29.637 hours/ns, 9.373 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.92 | 105.92 | 105.92 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14057 | 0.14057 | 0.14057 | 0.0 | 0.13 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.60036 | 0.60036 | 0.60036 | 0.0 | 0.56 Other | | 0.03254 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8857.00 ave 8857 max 8857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923952.0 ave 923952 max 923952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923952 Ave neighs/atom = 115.49400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.921848351673, Press = 6.03184008585465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -57929.507 -57929.507 -58249.836 -58249.836 309.81101 309.81101 45195.879 45195.879 1392.1862 1392.1862 19000 -57929.022 -57929.022 -58258.397 -58258.397 318.55886 318.55886 45204.542 45204.542 805.84292 805.84292 Loop time of 112.132 on 1 procs for 1000 steps with 8000 atoms Performance: 0.771 ns/day, 31.148 hours/ns, 8.918 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.45 | 111.45 | 111.45 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12008 | 0.12008 | 0.12008 | 0.0 | 0.11 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.51257 | 0.51257 | 0.51257 | 0.0 | 0.46 Other | | 0.05147 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8878.00 ave 8878 max 8878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921964.0 ave 921964 max 921964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921964 Ave neighs/atom = 115.24550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.963272246555, Press = 6.07909915408777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -57929.022 -57929.022 -58258.397 -58258.397 318.55886 318.55886 45204.542 45204.542 805.84292 805.84292 20000 -57935.049 -57935.049 -58254.851 -58254.851 309.30059 309.30059 45206.68 45206.68 114.88423 114.88423 Loop time of 105.377 on 1 procs for 1000 steps with 8000 atoms Performance: 0.820 ns/day, 29.271 hours/ns, 9.490 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.76 | 104.76 | 104.76 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 0.10 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.46658 | 0.46658 | 0.46658 | 0.0 | 0.44 Other | | 0.05281 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8829.00 ave 8829 max 8829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922230.0 ave 922230 max 922230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922230 Ave neighs/atom = 115.27875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.071236640672, Press = 5.21470759991679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -57935.049 -57935.049 -58254.851 -58254.851 309.30059 309.30059 45206.68 45206.68 114.88423 114.88423 21000 -57925.558 -57925.558 -58252.513 -58252.513 316.21868 316.21868 45214.389 45214.389 -103.48804 -103.48804 Loop time of 99.6461 on 1 procs for 1000 steps with 8000 atoms Performance: 0.867 ns/day, 27.679 hours/ns, 10.036 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.991 | 98.991 | 98.991 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07954 | 0.07954 | 0.07954 | 0.0 | 0.08 Output | 5.32e-05 | 5.32e-05 | 5.32e-05 | 0.0 | 0.00 Modify | 0.46326 | 0.46326 | 0.46326 | 0.0 | 0.46 Other | | 0.1123 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8861.00 ave 8861 max 8861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921220.0 ave 921220 max 921220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921220 Ave neighs/atom = 115.15250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.1389793749, Press = 3.87866859995385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -57925.558 -57925.558 -58252.513 -58252.513 316.21868 316.21868 45214.389 45214.389 -103.48804 -103.48804 22000 -57930.405 -57930.405 -58254.595 -58254.595 313.54466 313.54466 45224.68 45224.68 -1510.4567 -1510.4567 Loop time of 102.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.841 ns/day, 28.550 hours/ns, 9.730 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.02 | 102.02 | 102.02 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099522 | 0.099522 | 0.099522 | 0.0 | 0.10 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.60609 | 0.60609 | 0.60609 | 0.0 | 0.59 Other | | 0.05255 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8902.00 ave 8902 max 8902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921346.0 ave 921346 max 921346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921346 Ave neighs/atom = 115.16825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.117567173622, Press = 2.65258944045818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -57930.405 -57930.405 -58254.595 -58254.595 313.54466 313.54466 45224.68 45224.68 -1510.4567 -1510.4567 23000 -57939.237 -57939.237 -58259.815 -58259.815 310.05165 310.05165 45235.861 45235.861 -2746.2503 -2746.2503 Loop time of 100.763 on 1 procs for 1000 steps with 8000 atoms Performance: 0.857 ns/day, 27.990 hours/ns, 9.924 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.974 | 99.974 | 99.974 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10137 | 0.10137 | 0.10137 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.61382 | 0.61382 | 0.61382 | 0.0 | 0.61 Other | | 0.07306 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8853.00 ave 8853 max 8853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920374.0 ave 920374 max 920374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920374 Ave neighs/atom = 115.04675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.066878457152, Press = 3.77230772784079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -57939.237 -57939.237 -58259.815 -58259.815 310.05165 310.05165 45235.861 45235.861 -2746.2503 -2746.2503 24000 -57930.1 -57930.1 -58251.351 -58251.351 310.70211 310.70211 45239.524 45239.524 -3425.7791 -3425.7791 Loop time of 85.6366 on 1 procs for 1000 steps with 8000 atoms Performance: 1.009 ns/day, 23.788 hours/ns, 11.677 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.063 | 85.063 | 85.063 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058733 | 0.058733 | 0.058733 | 0.0 | 0.07 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.48282 | 0.48282 | 0.48282 | 0.0 | 0.56 Other | | 0.03232 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831.00 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920970.0 ave 920970 max 920970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920970 Ave neighs/atom = 115.12125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.005876885212, Press = 5.92471737761034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -57930.1 -57930.1 -58251.351 -58251.351 310.70211 310.70211 45239.524 45239.524 -3425.7791 -3425.7791 25000 -57929.207 -57929.207 -58258.386 -58258.386 318.36895 318.36895 45222.332 45222.332 -1289.4081 -1289.4081 Loop time of 79.7432 on 1 procs for 1000 steps with 8000 atoms Performance: 1.083 ns/day, 22.151 hours/ns, 12.540 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.187 | 79.187 | 79.187 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078987 | 0.078987 | 0.078987 | 0.0 | 0.10 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.44434 | 0.44434 | 0.44434 | 0.0 | 0.56 Other | | 0.03242 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8872.00 ave 8872 max 8872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919526.0 ave 919526 max 919526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919526 Ave neighs/atom = 114.94075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.985344760914, Press = 8.09393603594099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -57929.207 -57929.207 -58258.386 -58258.386 318.36895 318.36895 45222.332 45222.332 -1289.4081 -1289.4081 26000 -57934.073 -57934.073 -58259.49 -58259.49 314.73173 314.73173 45192.273 45192.273 1803.9773 1803.9773 Loop time of 82.1044 on 1 procs for 1000 steps with 8000 atoms Performance: 1.052 ns/day, 22.807 hours/ns, 12.180 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.588 | 81.588 | 81.588 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098956 | 0.098956 | 0.098956 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.38467 | 0.38467 | 0.38467 | 0.0 | 0.47 Other | | 0.03265 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8829.00 ave 8829 max 8829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921178.0 ave 921178 max 921178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921178 Ave neighs/atom = 115.14725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.04741789058, Press = 10.3814552352694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -57934.073 -57934.073 -58259.49 -58259.49 314.73173 314.73173 45192.273 45192.273 1803.9773 1803.9773 27000 -57924.252 -57924.252 -58251.39 -58251.39 316.39619 316.39619 45176.042 45176.042 4206.2567 4206.2567 Loop time of 83.9187 on 1 procs for 1000 steps with 8000 atoms Performance: 1.030 ns/day, 23.311 hours/ns, 11.916 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.328 | 83.328 | 83.328 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079298 | 0.079298 | 0.079298 | 0.0 | 0.09 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.44807 | 0.44807 | 0.44807 | 0.0 | 0.53 Other | | 0.06287 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832.00 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922202.0 ave 922202 max 922202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922202 Ave neighs/atom = 115.27525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.111756382388, Press = 7.14003066622412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -57924.252 -57924.252 -58251.39 -58251.39 316.39619 316.39619 45176.042 45176.042 4206.2567 4206.2567 28000 -57934.433 -57934.433 -58256.981 -58256.981 311.95627 311.95627 45188.74 45188.74 2315.4599 2315.4599 Loop time of 74.1426 on 1 procs for 1000 steps with 8000 atoms Performance: 1.165 ns/day, 20.595 hours/ns, 13.488 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.632 | 73.632 | 73.632 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089196 | 0.089196 | 0.089196 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.38785 | 0.38785 | 0.38785 | 0.0 | 0.52 Other | | 0.03363 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8894.00 ave 8894 max 8894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923184.0 ave 923184 max 923184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923184 Ave neighs/atom = 115.39800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.12838716982, Press = 4.3308592091848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -57934.433 -57934.433 -58256.981 -58256.981 311.95627 311.95627 45188.74 45188.74 2315.4599 2315.4599 29000 -57939.513 -57939.513 -58262.779 -58262.779 312.65091 312.65091 45198.887 45198.887 1208.2061 1208.2061 Loop time of 68.702 on 1 procs for 1000 steps with 8000 atoms Performance: 1.258 ns/day, 19.084 hours/ns, 14.556 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.186 | 68.186 | 68.186 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098664 | 0.098664 | 0.098664 | 0.0 | 0.14 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.38511 | 0.38511 | 0.38511 | 0.0 | 0.56 Other | | 0.03229 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860.00 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922430.0 ave 922430 max 922430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922430 Ave neighs/atom = 115.30375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.121857751407, Press = 3.47871915640132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -57939.513 -57939.513 -58262.779 -58262.779 312.65091 312.65091 45198.887 45198.887 1208.2061 1208.2061 30000 -57931.083 -57931.083 -58252.723 -58252.723 311.07829 311.07829 45211.996 45211.996 -91.727892 -91.727892 Loop time of 64.9962 on 1 procs for 1000 steps with 8000 atoms Performance: 1.329 ns/day, 18.055 hours/ns, 15.386 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.544 | 64.544 | 64.544 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07888 | 0.07888 | 0.07888 | 0.0 | 0.12 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.34137 | 0.34137 | 0.34137 | 0.0 | 0.53 Other | | 0.03219 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8858.00 ave 8858 max 8858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922858.0 ave 922858 max 922858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922858 Ave neighs/atom = 115.35725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.083502740312, Press = 2.36121886243277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -57931.083 -57931.083 -58252.723 -58252.723 311.07829 311.07829 45211.996 45211.996 -91.727892 -91.727892 31000 -57933.24 -57933.24 -58250.192 -58250.192 306.54468 306.54468 45244.027 45244.027 -3866.4805 -3866.4805 Loop time of 64.988 on 1 procs for 1000 steps with 8000 atoms Performance: 1.329 ns/day, 18.052 hours/ns, 15.387 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.548 | 64.548 | 64.548 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079379 | 0.079379 | 0.079379 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.30812 | 0.30812 | 0.30812 | 0.0 | 0.47 Other | | 0.05247 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865.00 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921124.0 ave 921124 max 921124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921124 Ave neighs/atom = 115.14050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.027569089836, Press = 0.447058707185077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -57933.24 -57933.24 -58250.192 -58250.192 306.54468 306.54468 45244.027 45244.027 -3866.4805 -3866.4805 32000 -57936.951 -57936.951 -58255.927 -58255.927 308.50161 308.50161 45256.369 45256.369 -5052.1065 -5052.1065 Loop time of 66.1418 on 1 procs for 1000 steps with 8000 atoms Performance: 1.306 ns/day, 18.373 hours/ns, 15.119 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.705 | 65.705 | 65.705 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05862 | 0.05862 | 0.05862 | 0.0 | 0.09 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.34561 | 0.34561 | 0.34561 | 0.0 | 0.52 Other | | 0.03213 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828.00 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919532.0 ave 919532 max 919532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919532 Ave neighs/atom = 114.94150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.026042398381, Press = 3.44517849926563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -57936.951 -57936.951 -58255.927 -58255.927 308.50161 308.50161 45256.369 45256.369 -5052.1065 -5052.1065 33000 -57931.643 -57931.643 -58255.303 -58255.303 313.0324 313.0324 45237.32 45237.32 -2828.4653 -2828.4653 Loop time of 64.4309 on 1 procs for 1000 steps with 8000 atoms Performance: 1.341 ns/day, 17.897 hours/ns, 15.520 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.007 | 64.007 | 64.007 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058384 | 0.058384 | 0.058384 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.33392 | 0.33392 | 0.33392 | 0.0 | 0.52 Other | | 0.03201 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8800.00 ave 8800 max 8800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919042.0 ave 919042 max 919042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919042 Ave neighs/atom = 114.88025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.070242119076, Press = 4.83035307654097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -57931.643 -57931.643 -58255.303 -58255.303 313.0324 313.0324 45237.32 45237.32 -2828.4653 -2828.4653 34000 -57925.802 -57925.802 -58251.14 -58251.14 314.65475 314.65475 45219.647 45219.647 -1043.8516 -1043.8516 Loop time of 65.3145 on 1 procs for 1000 steps with 8000 atoms Performance: 1.323 ns/day, 18.143 hours/ns, 15.311 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.897 | 64.897 | 64.897 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059331 | 0.059331 | 0.059331 | 0.0 | 0.09 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.32577 | 0.32577 | 0.32577 | 0.0 | 0.50 Other | | 0.03233 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8926.00 ave 8926 max 8926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920024.0 ave 920024 max 920024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920024 Ave neighs/atom = 115.00300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.099032333068, Press = 4.80200426864289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -57925.802 -57925.802 -58251.14 -58251.14 314.65475 314.65475 45219.647 45219.647 -1043.8516 -1043.8516 35000 -57936.173 -57936.173 -58259.188 -58259.188 312.40823 312.40823 45199.245 45199.245 1061.2739 1061.2739 Loop time of 63.8213 on 1 procs for 1000 steps with 8000 atoms Performance: 1.354 ns/day, 17.728 hours/ns, 15.669 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.405 | 63.405 | 63.405 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079063 | 0.079063 | 0.079063 | 0.0 | 0.12 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.30522 | 0.30522 | 0.30522 | 0.0 | 0.48 Other | | 0.03216 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8835.00 ave 8835 max 8835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920096.0 ave 920096 max 920096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920096 Ave neighs/atom = 115.01200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.135188735305, Press = 4.53451085630684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -57936.173 -57936.173 -58259.188 -58259.188 312.40823 312.40823 45199.245 45199.245 1061.2739 1061.2739 36000 -57938.849 -57938.849 -58261.326 -58261.326 311.88763 311.88763 45183.071 45183.071 2876.7674 2876.7674 Loop time of 65.3254 on 1 procs for 1000 steps with 8000 atoms Performance: 1.323 ns/day, 18.146 hours/ns, 15.308 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.885 | 64.885 | 64.885 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078937 | 0.078937 | 0.078937 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.32933 | 0.32933 | 0.32933 | 0.0 | 0.50 Other | | 0.03248 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8852.00 ave 8852 max 8852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922628.0 ave 922628 max 922628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922628 Ave neighs/atom = 115.32850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.139499984594, Press = 3.39491772540486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -57938.849 -57938.849 -58261.326 -58261.326 311.88763 311.88763 45183.071 45183.071 2876.7674 2876.7674 37000 -57930.886 -57930.886 -58254.09 -58254.09 312.59014 312.59014 45173.631 45173.631 3890.0109 3890.0109 Loop time of 66.112 on 1 procs for 1000 steps with 8000 atoms Performance: 1.307 ns/day, 18.364 hours/ns, 15.126 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.676 | 65.676 | 65.676 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079037 | 0.079037 | 0.079037 | 0.0 | 0.12 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.32476 | 0.32476 | 0.32476 | 0.0 | 0.49 Other | | 0.03222 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8851.00 ave 8851 max 8851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923006.0 ave 923006 max 923006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923006 Ave neighs/atom = 115.37575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.099037148139, Press = 0.46126162396467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -57930.886 -57930.886 -58254.09 -58254.09 312.59014 312.59014 45173.631 45173.631 3890.0109 3890.0109 38000 -57940.218 -57940.218 -58260.555 -58260.555 309.81738 309.81738 45208.031 45208.031 -134.95578 -134.95578 Loop time of 65.1945 on 1 procs for 1000 steps with 8000 atoms Performance: 1.325 ns/day, 18.110 hours/ns, 15.339 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.774 | 64.774 | 64.774 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058504 | 0.058504 | 0.058504 | 0.0 | 0.09 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.32962 | 0.32962 | 0.32962 | 0.0 | 0.51 Other | | 0.03226 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855.00 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922796.0 ave 922796 max 922796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922796 Ave neighs/atom = 115.34950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.074146738296, Press = 0.466690648729223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -57940.218 -57940.218 -58260.555 -58260.555 309.81738 309.81738 45208.031 45208.031 -134.95578 -134.95578 39000 -57934.567 -57934.567 -58256.205 -58256.205 311.07677 311.07677 45222.1 45222.1 -1385.8134 -1385.8134 Loop time of 60.2771 on 1 procs for 1000 steps with 8000 atoms Performance: 1.433 ns/day, 16.744 hours/ns, 16.590 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.88 | 59.88 | 59.88 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058692 | 0.058692 | 0.058692 | 0.0 | 0.10 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.30609 | 0.30609 | 0.30609 | 0.0 | 0.51 Other | | 0.03224 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8847.00 ave 8847 max 8847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921462.0 ave 921462 max 921462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921462 Ave neighs/atom = 115.18275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.064303354055, Press = 2.04730366288427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -57934.567 -57934.567 -58256.205 -58256.205 311.07677 311.07677 45222.1 45222.1 -1385.8134 -1385.8134 40000 -57932.149 -57932.149 -58253.424 -58253.424 310.72504 310.72504 45227.533 45227.533 -1754.6284 -1754.6284 Loop time of 58.9927 on 1 procs for 1000 steps with 8000 atoms Performance: 1.465 ns/day, 16.387 hours/ns, 16.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.6 | 58.6 | 58.6 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058029 | 0.058029 | 0.058029 | 0.0 | 0.10 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.30311 | 0.30311 | 0.30311 | 0.0 | 0.51 Other | | 0.03204 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8829.00 ave 8829 max 8829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920986.0 ave 920986 max 920986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920986 Ave neighs/atom = 115.12325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.067546048011, Press = 2.76144332654534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -57932.149 -57932.149 -58253.424 -58253.424 310.72504 310.72504 45227.533 45227.533 -1754.6284 -1754.6284 41000 -57937.446 -57937.446 -58259.475 -58259.475 311.45504 311.45504 45229.305 45229.305 -2244.1835 -2244.1835 Loop time of 59.609 on 1 procs for 1000 steps with 8000 atoms Performance: 1.449 ns/day, 16.558 hours/ns, 16.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.213 | 59.213 | 59.213 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058329 | 0.058329 | 0.058329 | 0.0 | 0.10 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.30549 | 0.30549 | 0.30549 | 0.0 | 0.51 Other | | 0.03233 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8872.00 ave 8872 max 8872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920778.0 ave 920778 max 920778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920778 Ave neighs/atom = 115.09725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.07581397753, Press = 3.72464408927703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -57937.446 -57937.446 -58259.475 -58259.475 311.45504 311.45504 45229.305 45229.305 -2244.1835 -2244.1835 42000 -57929.204 -57929.204 -58254.175 -58254.175 314.30027 314.30027 45227.896 45227.896 -1766.9968 -1766.9968 Loop time of 60.1831 on 1 procs for 1000 steps with 8000 atoms Performance: 1.436 ns/day, 16.718 hours/ns, 16.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.786 | 59.786 | 59.786 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058741 | 0.058741 | 0.058741 | 0.0 | 0.10 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.30605 | 0.30605 | 0.30605 | 0.0 | 0.51 Other | | 0.03251 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876.00 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920714.0 ave 920714 max 920714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920714 Ave neighs/atom = 115.08925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.073362476719, Press = 7.36176514009906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -57929.204 -57929.204 -58254.175 -58254.175 314.30027 314.30027 45227.896 45227.896 -1766.9968 -1766.9968 43000 -57938.175 -57938.175 -58261.599 -58261.599 312.80318 312.80318 45189.766 45189.766 1853.6349 1853.6349 Loop time of 60.1454 on 1 procs for 1000 steps with 8000 atoms Performance: 1.437 ns/day, 16.707 hours/ns, 16.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.748 | 59.748 | 59.748 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058338 | 0.058338 | 0.058338 | 0.0 | 0.10 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.30665 | 0.30665 | 0.30665 | 0.0 | 0.51 Other | | 0.03238 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8829.00 ave 8829 max 8829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920540.0 ave 920540 max 920540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920540 Ave neighs/atom = 115.06750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.066800207162, Press = 5.48270079204834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -57938.175 -57938.175 -58261.599 -58261.599 312.80318 312.80318 45189.766 45189.766 1853.6349 1853.6349 44000 -57929.289 -57929.289 -58253.585 -58253.585 313.6471 313.6471 45185.938 45185.938 2866.2637 2866.2637 Loop time of 59.5714 on 1 procs for 1000 steps with 8000 atoms Performance: 1.450 ns/day, 16.548 hours/ns, 16.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.177 | 59.177 | 59.177 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058234 | 0.058234 | 0.058234 | 0.0 | 0.10 Output | 7.19e-05 | 7.19e-05 | 7.19e-05 | 0.0 | 0.00 Modify | 0.30378 | 0.30378 | 0.30378 | 0.0 | 0.51 Other | | 0.0321 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876.00 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922654.0 ave 922654 max 922654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922654 Ave neighs/atom = 115.33175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.035639484754, Press = 3.74202612934402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -57929.289 -57929.289 -58253.585 -58253.585 313.6471 313.6471 45185.938 45185.938 2866.2637 2866.2637 45000 -57942.587 -57942.587 -58263.478 -58263.478 310.35434 310.35434 45183.231 45183.231 2428.6923 2428.6923 Loop time of 59.7543 on 1 procs for 1000 steps with 8000 atoms Performance: 1.446 ns/day, 16.598 hours/ns, 16.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.359 | 59.359 | 59.359 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05846 | 0.05846 | 0.05846 | 0.0 | 0.10 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.30449 | 0.30449 | 0.30449 | 0.0 | 0.51 Other | | 0.03235 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8919.00 ave 8919 max 8919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922570.0 ave 922570 max 922570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922570 Ave neighs/atom = 115.32125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.013865078991, Press = 2.43440093797554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -57942.587 -57942.587 -58263.478 -58263.478 310.35434 310.35434 45183.231 45183.231 2428.6923 2428.6923 46000 -57930.547 -57930.547 -58255.144 -58255.144 313.93773 313.93773 45197.022 45197.022 1396.4349 1396.4349 Loop time of 60.7852 on 1 procs for 1000 steps with 8000 atoms Performance: 1.421 ns/day, 16.885 hours/ns, 16.451 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.385 | 60.385 | 60.385 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058996 | 0.058996 | 0.058996 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.30839 | 0.30839 | 0.30839 | 0.0 | 0.51 Other | | 0.03268 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8848.00 ave 8848 max 8848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923270.0 ave 923270 max 923270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923270 Ave neighs/atom = 115.40875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.00158578503, Press = 1.64186760477996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -57930.547 -57930.547 -58255.144 -58255.144 313.93773 313.93773 45197.022 45197.022 1396.4349 1396.4349 47000 -57928.752 -57928.752 -58252.864 -58252.864 313.46936 313.46936 45210.777 45210.777 21.23357 21.23357 Loop time of 58.8926 on 1 procs for 1000 steps with 8000 atoms Performance: 1.467 ns/day, 16.359 hours/ns, 16.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.499 | 58.499 | 58.499 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058178 | 0.058178 | 0.058178 | 0.0 | 0.10 Output | 6.73e-05 | 6.73e-05 | 6.73e-05 | 0.0 | 0.00 Modify | 0.30309 | 0.30309 | 0.30309 | 0.0 | 0.51 Other | | 0.03207 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855.00 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922096.0 ave 922096 max 922096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922096 Ave neighs/atom = 115.26200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.987602404226, Press = 1.37262452733187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -57928.752 -57928.752 -58252.864 -58252.864 313.46936 313.46936 45210.777 45210.777 21.23357 21.23357 48000 -57932.907 -57932.907 -58258.655 -58258.655 315.05144 315.05144 45220.449 45220.449 -1003.9244 -1003.9244 Loop time of 59.5512 on 1 procs for 1000 steps with 8000 atoms Performance: 1.451 ns/day, 16.542 hours/ns, 16.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.155 | 59.155 | 59.155 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05837 | 0.05837 | 0.05837 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.30527 | 0.30527 | 0.30527 | 0.0 | 0.51 Other | | 0.03217 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8886.00 ave 8886 max 8886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921220.0 ave 921220 max 921220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921220 Ave neighs/atom = 115.15250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.012813521813, Press = 1.4815821526954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -57932.907 -57932.907 -58258.655 -58258.655 315.05144 315.05144 45220.449 45220.449 -1003.9244 -1003.9244 49000 -57922.047 -57922.047 -58251.04 -58251.04 318.19043 318.19043 45250.511 45250.511 -4008.9928 -4008.9928 Loop time of 59.5084 on 1 procs for 1000 steps with 8000 atoms Performance: 1.452 ns/day, 16.530 hours/ns, 16.804 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.114 | 59.114 | 59.114 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057794 | 0.057794 | 0.057794 | 0.0 | 0.10 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.30456 | 0.30456 | 0.30456 | 0.0 | 0.51 Other | | 0.03195 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8813.00 ave 8813 max 8813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921270.0 ave 921270 max 921270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921270 Ave neighs/atom = 115.15875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.037589954499, Press = 1.73397699806983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -57922.047 -57922.047 -58251.04 -58251.04 318.19043 318.19043 45250.511 45250.511 -4008.9928 -4008.9928 50000 -57936.783 -57936.783 -58256.281 -58256.281 309.00602 309.00602 45256.713 45256.713 -5117.8356 -5117.8356 Loop time of 59.9105 on 1 procs for 1000 steps with 8000 atoms Performance: 1.442 ns/day, 16.642 hours/ns, 16.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.514 | 59.514 | 59.514 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058509 | 0.058509 | 0.058509 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.3062 | 0.3062 | 0.3062 | 0.0 | 0.51 Other | | 0.03219 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8871.00 ave 8871 max 8871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918822.0 ave 918822 max 918822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918822 Ave neighs/atom = 114.85275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.058319678133, Press = 3.18713362970908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -57936.783 -57936.783 -58256.281 -58256.281 309.00602 309.00602 45256.713 45256.713 -5117.8356 -5117.8356 51000 -57936.574 -57936.574 -58256.276 -58256.276 309.20333 309.20333 45221.374 45221.374 -1321.7792 -1321.7792 Loop time of 57.2881 on 1 procs for 1000 steps with 8000 atoms Performance: 1.508 ns/day, 15.913 hours/ns, 17.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.9 | 56.9 | 56.9 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056784 | 0.056784 | 0.056784 | 0.0 | 0.10 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.29927 | 0.29927 | 0.29927 | 0.0 | 0.52 Other | | 0.03152 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8847.00 ave 8847 max 8847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919158.0 ave 919158 max 919158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919158 Ave neighs/atom = 114.89475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.059466984031, Press = 3.39490805296172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -57936.574 -57936.574 -58256.276 -58256.276 309.20333 309.20333 45221.374 45221.374 -1321.7792 -1321.7792 52000 -57930.951 -57930.951 -58255.017 -58255.017 313.42481 313.42481 45209.716 45209.716 44.865108 44.865108 Loop time of 55.2823 on 1 procs for 1000 steps with 8000 atoms Performance: 1.563 ns/day, 15.356 hours/ns, 18.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.903 | 54.903 | 54.903 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055387 | 0.055387 | 0.055387 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.29349 | 0.29349 | 0.29349 | 0.0 | 0.53 Other | | 0.03058 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8841.00 ave 8841 max 8841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921048.0 ave 921048 max 921048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921048 Ave neighs/atom = 115.13100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.031981115514, Press = 3.04281168846754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -57930.951 -57930.951 -58255.017 -58255.017 313.42481 313.42481 45209.716 45209.716 44.865108 44.865108 53000 -57939.064 -57939.064 -58256.945 -58256.945 307.44261 307.44261 45199.704 45199.704 1285.1988 1285.1988 Loop time of 53.7048 on 1 procs for 1000 steps with 8000 atoms Performance: 1.609 ns/day, 14.918 hours/ns, 18.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.33 | 53.33 | 53.33 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054493 | 0.054493 | 0.054493 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.29014 | 0.29014 | 0.29014 | 0.0 | 0.54 Other | | 0.03021 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8852.00 ave 8852 max 8852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921520.0 ave 921520 max 921520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921520 Ave neighs/atom = 115.19000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.012456861053, Press = 2.43682211725682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -57939.064 -57939.064 -58256.945 -58256.945 307.44261 307.44261 45199.704 45199.704 1285.1988 1285.1988 54000 -57928.319 -57928.319 -58250.755 -58250.755 311.84874 311.84874 45196.379 45196.379 2003.5213 2003.5213 Loop time of 54.5356 on 1 procs for 1000 steps with 8000 atoms Performance: 1.584 ns/day, 15.149 hours/ns, 18.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.158 | 54.158 | 54.158 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054858 | 0.054858 | 0.054858 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.29253 | 0.29253 | 0.29253 | 0.0 | 0.54 Other | | 0.03064 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8881.00 ave 8881 max 8881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922302.0 ave 922302 max 922302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922302 Ave neighs/atom = 115.28775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.000213383951, Press = 1.71829866225954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -57928.319 -57928.319 -58250.755 -58250.755 311.84874 311.84874 45196.379 45196.379 2003.5213 2003.5213 55000 -57929.76 -57929.76 -58248.55 -58248.55 308.3216 308.3216 45201.82 45201.82 992.43095 992.43095 Loop time of 51.2903 on 1 procs for 1000 steps with 8000 atoms Performance: 1.685 ns/day, 14.247 hours/ns, 19.497 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.925 | 50.925 | 50.925 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053198 | 0.053198 | 0.053198 | 0.0 | 0.10 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.28262 | 0.28262 | 0.28262 | 0.0 | 0.55 Other | | 0.02915 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820.00 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922376.0 ave 922376 max 922376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922376 Ave neighs/atom = 115.29700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.992015434139, Press = 0.619822044667936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -57929.76 -57929.76 -58248.55 -58248.55 308.3216 308.3216 45201.82 45201.82 992.43095 992.43095 56000 -57933.038 -57933.038 -58258.587 -58258.587 314.85879 314.85879 45221.728 45221.728 -1075.0193 -1075.0193 Loop time of 51.2041 on 1 procs for 1000 steps with 8000 atoms Performance: 1.687 ns/day, 14.223 hours/ns, 19.530 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.839 | 50.839 | 50.839 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052829 | 0.052829 | 0.052829 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.28236 | 0.28236 | 0.28236 | 0.0 | 0.55 Other | | 0.02941 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876.00 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921342.0 ave 921342 max 921342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921342 Ave neighs/atom = 115.16775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.023070949833, Press = 0.479685832511741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -57933.038 -57933.038 -58258.587 -58258.587 314.85879 314.85879 45221.728 45221.728 -1075.0193 -1075.0193 57000 -57926.194 -57926.194 -58254.634 -58254.634 317.65459 317.65459 45238.467 45238.467 -2957.9167 -2957.9167 Loop time of 49.3265 on 1 procs for 1000 steps with 8000 atoms Performance: 1.752 ns/day, 13.702 hours/ns, 20.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.967 | 48.967 | 48.967 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052263 | 0.052263 | 0.052263 | 0.0 | 0.11 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.2782 | 0.2782 | 0.2782 | 0.0 | 0.56 Other | | 0.02854 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8898.00 ave 8898 max 8898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921242.0 ave 921242 max 921242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921242 Ave neighs/atom = 115.15525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.037323172499, Press = 1.26509664835127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -57926.194 -57926.194 -58254.634 -58254.634 317.65459 317.65459 45238.467 45238.467 -2957.9167 -2957.9167 58000 -57931.809 -57931.809 -58257.483 -58257.483 314.97989 314.97989 45235.576 45235.576 -2559.9892 -2559.9892 Loop time of 49.7872 on 1 procs for 1000 steps with 8000 atoms Performance: 1.735 ns/day, 13.830 hours/ns, 20.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.428 | 49.428 | 49.428 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052739 | 0.052739 | 0.052739 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27815 | 0.27815 | 0.27815 | 0.0 | 0.56 Other | | 0.02869 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8846.00 ave 8846 max 8846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919882.0 ave 919882 max 919882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919882 Ave neighs/atom = 114.98525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.038339554795, Press = 2.18196231719255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -57931.809 -57931.809 -58257.483 -58257.483 314.97989 314.97989 45235.576 45235.576 -2559.9892 -2559.9892 59000 -57935.976 -57935.976 -58258.005 -58258.005 311.45441 311.45441 45224.588 45224.588 -1531.2165 -1531.2165 Loop time of 50.533 on 1 procs for 1000 steps with 8000 atoms Performance: 1.710 ns/day, 14.037 hours/ns, 19.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.171 | 50.171 | 50.171 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052594 | 0.052594 | 0.052594 | 0.0 | 0.10 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.28043 | 0.28043 | 0.28043 | 0.0 | 0.55 Other | | 0.02882 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8848.00 ave 8848 max 8848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920238.0 ave 920238 max 920238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920238 Ave neighs/atom = 115.02975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.044027141415, Press = 2.89768326315284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -57935.976 -57935.976 -58258.005 -58258.005 311.45441 311.45441 45224.588 45224.588 -1531.2165 -1531.2165 60000 -57922.572 -57922.572 -58252.227 -58252.227 318.83008 318.83008 45210.42 45210.42 350.59779 350.59779 Loop time of 49.3971 on 1 procs for 1000 steps with 8000 atoms Performance: 1.749 ns/day, 13.721 hours/ns, 20.244 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.039 | 49.039 | 49.039 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052059 | 0.052059 | 0.052059 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27772 | 0.27772 | 0.27772 | 0.0 | 0.56 Other | | 0.02845 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8861.00 ave 8861 max 8861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920656.0 ave 920656 max 920656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920656 Ave neighs/atom = 115.08200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.0678449183, Press = 3.62038477150884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -57922.572 -57922.572 -58252.227 -58252.227 318.83008 318.83008 45210.42 45210.42 350.59779 350.59779 61000 -57933.371 -57933.371 -58256.823 -58256.823 312.83113 312.83113 45183.315 45183.315 2706.6161 2706.6161 Loop time of 50.5585 on 1 procs for 1000 steps with 8000 atoms Performance: 1.709 ns/day, 14.044 hours/ns, 19.779 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.195 | 50.195 | 50.195 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052271 | 0.052271 | 0.052271 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.28218 | 0.28218 | 0.28218 | 0.0 | 0.56 Other | | 0.02876 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8857.00 ave 8857 max 8857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921592.0 ave 921592 max 921592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921592 Ave neighs/atom = 115.19900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.081201429751, Press = 3.48085930028281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -57933.371 -57933.371 -58256.823 -58256.823 312.83113 312.83113 45183.315 45183.315 2706.6161 2706.6161 62000 -57925.706 -57925.706 -58251.253 -58251.253 314.85751 314.85751 45189.648 45189.648 2305.7153 2305.7153 Loop time of 51.0891 on 1 procs for 1000 steps with 8000 atoms Performance: 1.691 ns/day, 14.191 hours/ns, 19.574 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.724 | 50.724 | 50.724 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052822 | 0.052822 | 0.052822 | 0.0 | 0.10 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.28243 | 0.28243 | 0.28243 | 0.0 | 0.55 Other | | 0.02934 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8854.00 ave 8854 max 8854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922332.0 ave 922332 max 922332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922332 Ave neighs/atom = 115.29150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.108021879781, Press = 2.23688786112268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -57925.706 -57925.706 -58251.253 -58251.253 314.85751 314.85751 45189.648 45189.648 2305.7153 2305.7153 63000 -57932.424 -57932.424 -58256.774 -58256.774 313.69957 313.69957 45200.594 45200.594 1083.0118 1083.0118 Loop time of 48.467 on 1 procs for 1000 steps with 8000 atoms Performance: 1.783 ns/day, 13.463 hours/ns, 20.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.113 | 48.113 | 48.113 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050443 | 0.050443 | 0.050443 | 0.0 | 0.10 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.27497 | 0.27497 | 0.27497 | 0.0 | 0.57 Other | | 0.02849 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836.00 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922350.0 ave 922350 max 922350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922350 Ave neighs/atom = 115.29375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.113152545775, Press = 1.69977276099489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -57932.424 -57932.424 -58256.774 -58256.774 313.69957 313.69957 45200.594 45200.594 1083.0118 1083.0118 64000 -57932.14 -57932.14 -58255.623 -58255.623 312.86074 312.86074 45208.008 45208.008 486.98544 486.98544 Loop time of 48.3732 on 1 procs for 1000 steps with 8000 atoms Performance: 1.786 ns/day, 13.437 hours/ns, 20.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.02 | 48.02 | 48.02 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050742 | 0.050742 | 0.050742 | 0.0 | 0.10 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.27429 | 0.27429 | 0.27429 | 0.0 | 0.57 Other | | 0.02772 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8859.00 ave 8859 max 8859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921934.0 ave 921934 max 921934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921934 Ave neighs/atom = 115.24175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.127905657475, Press = 1.62722796152534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -57932.14 -57932.14 -58255.623 -58255.623 312.86074 312.86074 45208.008 45208.008 486.98544 486.98544 65000 -57926.243 -57926.243 -58251.139 -58251.139 314.22696 314.22696 45208.506 45208.506 498.47148 498.47148 Loop time of 48.0916 on 1 procs for 1000 steps with 8000 atoms Performance: 1.797 ns/day, 13.359 hours/ns, 20.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.738 | 47.738 | 47.738 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050605 | 0.050605 | 0.050605 | 0.0 | 0.11 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.27499 | 0.27499 | 0.27499 | 0.0 | 0.57 Other | | 0.02779 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8874.00 ave 8874 max 8874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921716.0 ave 921716 max 921716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921716 Ave neighs/atom = 115.21450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.131552110346, Press = 1.63107061482055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -57926.243 -57926.243 -58251.139 -58251.139 314.22696 314.22696 45208.506 45208.506 498.47148 498.47148 66000 -57935.081 -57935.081 -58260.066 -58260.066 314.31313 314.31313 45200.044 45200.044 1021.6388 1021.6388 Loop time of 47.5919 on 1 procs for 1000 steps with 8000 atoms Performance: 1.815 ns/day, 13.220 hours/ns, 21.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.242 | 47.242 | 47.242 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05017 | 0.05017 | 0.05017 | 0.0 | 0.11 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.27233 | 0.27233 | 0.27233 | 0.0 | 0.57 Other | | 0.02756 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8872.00 ave 8872 max 8872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921294.0 ave 921294 max 921294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921294 Ave neighs/atom = 115.16175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.144513073406, Press = 1.13294431462756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -57935.081 -57935.081 -58260.066 -58260.066 314.31313 314.31313 45200.044 45200.044 1021.6388 1021.6388 67000 -57927.27 -57927.27 -58250.891 -58250.891 312.9941 312.9941 45220.22 45220.22 -988.47353 -988.47353 Loop time of 47.754 on 1 procs for 1000 steps with 8000 atoms Performance: 1.809 ns/day, 13.265 hours/ns, 20.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.404 | 47.404 | 47.404 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050044 | 0.050044 | 0.050044 | 0.0 | 0.10 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.27259 | 0.27259 | 0.27259 | 0.0 | 0.57 Other | | 0.02754 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828.00 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922664.0 ave 922664 max 922664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922664 Ave neighs/atom = 115.33300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.155076331784, Press = 0.396974913831715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -57927.27 -57927.27 -58250.891 -58250.891 312.9941 312.9941 45220.22 45220.22 -988.47353 -988.47353 68000 -57932.811 -57932.811 -58255.589 -58255.589 312.17879 312.17879 45250.867 45250.867 -4354.2604 -4354.2604 Loop time of 47.3833 on 1 procs for 1000 steps with 8000 atoms Performance: 1.823 ns/day, 13.162 hours/ns, 21.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.033 | 47.033 | 47.033 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05039 | 0.05039 | 0.05039 | 0.0 | 0.11 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.27213 | 0.27213 | 0.27213 | 0.0 | 0.57 Other | | 0.02759 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8857.00 ave 8857 max 8857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921166.0 ave 921166 max 921166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921166 Ave neighs/atom = 115.14575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.158078590632, Press = 0.658388560121695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -57932.811 -57932.811 -58255.589 -58255.589 312.17879 312.17879 45250.867 45250.867 -4354.2604 -4354.2604 69000 -57931.91 -57931.91 -58254.918 -58254.918 312.40112 312.40112 45241.8 45241.8 -3328.9882 -3328.9882 Loop time of 47.9361 on 1 procs for 1000 steps with 8000 atoms Performance: 1.802 ns/day, 13.316 hours/ns, 20.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.584 | 47.584 | 47.584 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050193 | 0.050193 | 0.050193 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.27354 | 0.27354 | 0.27354 | 0.0 | 0.57 Other | | 0.02783 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8813.00 ave 8813 max 8813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919640.0 ave 919640 max 919640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919640 Ave neighs/atom = 114.95500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.182851558159, Press = 1.82536322481877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -57931.91 -57931.91 -58254.918 -58254.918 312.40112 312.40112 45241.8 45241.8 -3328.9882 -3328.9882 70000 -57927.187 -57927.187 -58251.37 -58251.37 313.53728 313.53728 45222.898 45222.898 -923.58666 -923.58666 Loop time of 47.5551 on 1 procs for 1000 steps with 8000 atoms Performance: 1.817 ns/day, 13.210 hours/ns, 21.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.205 | 47.205 | 47.205 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050208 | 0.050208 | 0.050208 | 0.0 | 0.11 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.27245 | 0.27245 | 0.27245 | 0.0 | 0.57 Other | | 0.02758 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8864.00 ave 8864 max 8864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919840.0 ave 919840 max 919840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919840 Ave neighs/atom = 114.98000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.189248166073, Press = 2.19622809148779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -57927.187 -57927.187 -58251.37 -58251.37 313.53728 313.53728 45222.898 45222.898 -923.58666 -923.58666 71000 -57933.572 -57933.572 -58261.67 -58261.67 317.3242 317.3242 45206.695 45206.695 521.484 521.484 Loop time of 48.3882 on 1 procs for 1000 steps with 8000 atoms Performance: 1.786 ns/day, 13.441 hours/ns, 20.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.035 | 48.035 | 48.035 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051098 | 0.051098 | 0.051098 | 0.0 | 0.11 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.27411 | 0.27411 | 0.27411 | 0.0 | 0.57 Other | | 0.02805 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8899.00 ave 8899 max 8899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920608.0 ave 920608 max 920608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920608 Ave neighs/atom = 115.07600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.186174014125, Press = 2.12545553751884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -57933.572 -57933.572 -58261.67 -58261.67 317.3242 317.3242 45206.695 45206.695 521.484 521.484 72000 -57932.695 -57932.695 -58256.05 -58256.05 312.73659 312.73659 45196.746 45196.746 1781.0357 1781.0357 Loop time of 47.9423 on 1 procs for 1000 steps with 8000 atoms Performance: 1.802 ns/day, 13.317 hours/ns, 20.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.591 | 47.591 | 47.591 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050371 | 0.050371 | 0.050371 | 0.0 | 0.11 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.27355 | 0.27355 | 0.27355 | 0.0 | 0.57 Other | | 0.02769 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8804.00 ave 8804 max 8804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922126.0 ave 922126 max 922126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922126 Ave neighs/atom = 115.26575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.174413208011, Press = 1.73773882549706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -57932.695 -57932.695 -58256.05 -58256.05 312.73659 312.73659 45196.746 45196.746 1781.0357 1781.0357 73000 -57931.183 -57931.183 -58254.014 -58254.014 312.23048 312.23048 45199.211 45199.211 1221.1057 1221.1057 Loop time of 47.5348 on 1 procs for 1000 steps with 8000 atoms Performance: 1.818 ns/day, 13.204 hours/ns, 21.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.185 | 47.185 | 47.185 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050296 | 0.050296 | 0.050296 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.27242 | 0.27242 | 0.27242 | 0.0 | 0.57 Other | | 0.02748 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8835.00 ave 8835 max 8835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922578.0 ave 922578 max 922578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922578 Ave neighs/atom = 115.32225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.151222616558, Press = 1.12186895922862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -57931.183 -57931.183 -58254.014 -58254.014 312.23048 312.23048 45199.211 45199.211 1221.1057 1221.1057 74000 -57936.475 -57936.475 -58252.592 -58252.592 305.73678 305.73678 45213.316 45213.316 -497.54225 -497.54225 Loop time of 48.4912 on 1 procs for 1000 steps with 8000 atoms Performance: 1.782 ns/day, 13.470 hours/ns, 20.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.138 | 48.138 | 48.138 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051569 | 0.051569 | 0.051569 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.2738 | 0.2738 | 0.2738 | 0.0 | 0.56 Other | | 0.02784 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8889.00 ave 8889 max 8889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922112.0 ave 922112 max 922112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922112 Ave neighs/atom = 115.26400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.145186420941, Press = 0.653610750869699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -57936.475 -57936.475 -58252.592 -58252.592 305.73678 305.73678 45213.316 45213.316 -497.54225 -497.54225 75000 -57931.965 -57931.965 -58259.793 -58259.793 317.06262 317.06262 45231.138 45231.138 -2111.0126 -2111.0126 Loop time of 47.1324 on 1 procs for 1000 steps with 8000 atoms Performance: 1.833 ns/day, 13.092 hours/ns, 21.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.785 | 46.785 | 46.785 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049756 | 0.049756 | 0.049756 | 0.0 | 0.11 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.27052 | 0.27052 | 0.27052 | 0.0 | 0.57 Other | | 0.02723 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8873.00 ave 8873 max 8873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920888.0 ave 920888 max 920888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920888 Ave neighs/atom = 115.11100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.166597062891, Press = 0.821286004976338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -57931.965 -57931.965 -58259.793 -58259.793 317.06262 317.06262 45231.138 45231.138 -2111.0126 -2111.0126 76000 -57925.608 -57925.608 -58250.289 -58250.289 314.01963 314.01963 45242.186 45242.186 -3016.253 -3016.253 Loop time of 46.7611 on 1 procs for 1000 steps with 8000 atoms Performance: 1.848 ns/day, 12.989 hours/ns, 21.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.416 | 46.416 | 46.416 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048988 | 0.048988 | 0.048988 | 0.0 | 0.10 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26934 | 0.26934 | 0.26934 | 0.0 | 0.58 Other | | 0.0269 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8845.00 ave 8845 max 8845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921492.0 ave 921492 max 921492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921492 Ave neighs/atom = 115.18650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.173098315251, Press = 1.39281544515275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -57925.608 -57925.608 -58250.289 -58250.289 314.01963 314.01963 45242.186 45242.186 -3016.253 -3016.253 77000 -57935.975 -57935.975 -58255.559 -58255.559 309.09007 309.09007 45236.779 45236.779 -2747.7942 -2747.7942 Loop time of 44.0741 on 1 procs for 1000 steps with 8000 atoms Performance: 1.960 ns/day, 12.243 hours/ns, 22.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.738 | 43.738 | 43.738 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047742 | 0.047742 | 0.047742 | 0.0 | 0.11 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.2628 | 0.2628 | 0.2628 | 0.0 | 0.60 Other | | 0.02602 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860.00 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919680.0 ave 919680 max 919680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919680 Ave neighs/atom = 114.96000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.188262251898, Press = 2.22113850887495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -57935.975 -57935.975 -58255.559 -58255.559 309.09007 309.09007 45236.779 45236.779 -2747.7942 -2747.7942 78000 -57940.887 -57940.887 -58258.995 -58258.995 307.66301 307.66301 45210.751 45210.751 -288.81664 -288.81664 Loop time of 45.9439 on 1 procs for 1000 steps with 8000 atoms Performance: 1.881 ns/day, 12.762 hours/ns, 21.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.601 | 45.601 | 45.601 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049615 | 0.049615 | 0.049615 | 0.0 | 0.11 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.26688 | 0.26688 | 0.26688 | 0.0 | 0.58 Other | | 0.02651 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8815.00 ave 8815 max 8815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920648.0 ave 920648 max 920648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920648 Ave neighs/atom = 115.08100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.186501205296, Press = 3.24145980301767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -57940.887 -57940.887 -58258.995 -58258.995 307.66301 307.66301 45210.751 45210.751 -288.81664 -288.81664 79000 -57930.981 -57930.981 -58255.095 -58255.095 313.47183 313.47183 45187.905 45187.905 2794.2246 2794.2246 Loop time of 44.2739 on 1 procs for 1000 steps with 8000 atoms Performance: 1.951 ns/day, 12.298 hours/ns, 22.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.936 | 43.936 | 43.936 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047994 | 0.047994 | 0.047994 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26397 | 0.26397 | 0.26397 | 0.0 | 0.60 Other | | 0.0261 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8863.00 ave 8863 max 8863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921774.0 ave 921774 max 921774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921774 Ave neighs/atom = 115.22175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.170543099869, Press = 2.37303991329647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -57930.981 -57930.981 -58255.095 -58255.095 313.47183 313.47183 45187.905 45187.905 2794.2246 2794.2246 80000 -57939.194 -57939.194 -58260.442 -58260.442 310.69938 310.69938 45190.741 45190.741 1890.151 1890.151 Loop time of 45.8219 on 1 procs for 1000 steps with 8000 atoms Performance: 1.886 ns/day, 12.728 hours/ns, 21.824 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.48 | 45.48 | 45.48 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048482 | 0.048482 | 0.048482 | 0.0 | 0.11 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.2668 | 0.2668 | 0.2668 | 0.0 | 0.58 Other | | 0.02652 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8893.00 ave 8893 max 8893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922844.0 ave 922844 max 922844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922844 Ave neighs/atom = 115.35550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.152204636177, Press = 1.60075651614929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -57939.194 -57939.194 -58260.442 -58260.442 310.69938 310.69938 45190.741 45190.741 1890.151 1890.151 81000 -57935.133 -57935.133 -58254.718 -58254.718 309.09036 309.09036 45200.017 45200.017 1368.083 1368.083 Loop time of 45.5202 on 1 procs for 1000 steps with 8000 atoms Performance: 1.898 ns/day, 12.644 hours/ns, 21.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.18 | 45.18 | 45.18 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048043 | 0.048043 | 0.048043 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26571 | 0.26571 | 0.26571 | 0.0 | 0.58 Other | | 0.0264 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8809.00 ave 8809 max 8809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923070.0 ave 923070 max 923070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923070 Ave neighs/atom = 115.38375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.148801626153, Press = 1.07543676775092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -57935.133 -57935.133 -58254.718 -58254.718 309.09036 309.09036 45200.017 45200.017 1368.083 1368.083 82000 -57926.509 -57926.509 -58254.015 -58254.015 316.75206 316.75206 45209.433 45209.433 380.69465 380.69465 Loop time of 46.2865 on 1 procs for 1000 steps with 8000 atoms Performance: 1.867 ns/day, 12.857 hours/ns, 21.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.944 | 45.944 | 45.944 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048684 | 0.048684 | 0.048684 | 0.0 | 0.11 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.26707 | 0.26707 | 0.26707 | 0.0 | 0.58 Other | | 0.02666 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8884.00 ave 8884 max 8884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922268.0 ave 922268 max 922268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922268 Ave neighs/atom = 115.28350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.152952189592, Press = 0.686004002621188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -57926.509 -57926.509 -58254.015 -58254.015 316.75206 316.75206 45209.433 45209.433 380.69465 380.69465 83000 -57934.033 -57934.033 -58258.388 -58258.388 313.70374 313.70374 45229.148 45229.148 -1899.5071 -1899.5071 Loop time of 45.167 on 1 procs for 1000 steps with 8000 atoms Performance: 1.913 ns/day, 12.546 hours/ns, 22.140 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.827 | 44.827 | 44.827 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048209 | 0.048209 | 0.048209 | 0.0 | 0.11 Output | 9.78e-05 | 9.78e-05 | 9.78e-05 | 0.0 | 0.00 Modify | 0.26555 | 0.26555 | 0.26555 | 0.0 | 0.59 Other | | 0.02633 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8841.00 ave 8841 max 8841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921226.0 ave 921226 max 921226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921226 Ave neighs/atom = 115.15325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.165212168052, Press = -0.217924623063367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -57934.033 -57934.033 -58258.388 -58258.388 313.70374 313.70374 45229.148 45229.148 -1899.5071 -1899.5071 84000 -57929.438 -57929.438 -58253.495 -58253.495 313.41623 313.41623 45249.748 45249.748 -3689.5315 -3689.5315 Loop time of 43.7379 on 1 procs for 1000 steps with 8000 atoms Performance: 1.975 ns/day, 12.149 hours/ns, 22.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.402 | 43.402 | 43.402 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048346 | 0.048346 | 0.048346 | 0.0 | 0.11 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.26149 | 0.26149 | 0.26149 | 0.0 | 0.60 Other | | 0.02564 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8788.00 ave 8788 max 8788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921228.0 ave 921228 max 921228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921228 Ave neighs/atom = 115.15350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.183413673415, Press = 0.519606828682609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -57929.438 -57929.438 -58253.495 -58253.495 313.41623 313.41623 45249.748 45249.748 -3689.5315 -3689.5315 85000 -57928.146 -57928.146 -58256.756 -58256.756 317.81927 317.81927 45238.7 45238.7 -2512.2048 -2512.2048 Loop time of 42.9761 on 1 procs for 1000 steps with 8000 atoms Performance: 2.010 ns/day, 11.938 hours/ns, 23.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.643 | 42.643 | 42.643 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047306 | 0.047306 | 0.047306 | 0.0 | 0.11 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.25975 | 0.25975 | 0.25975 | 0.0 | 0.60 Other | | 0.02566 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831.00 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920078.0 ave 920078 max 920078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920078 Ave neighs/atom = 115.00975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.184921994146, Press = 1.45457738097691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -57928.146 -57928.146 -58256.756 -58256.756 317.81927 317.81927 45238.7 45238.7 -2512.2048 -2512.2048 86000 -57935.313 -57935.313 -58256.181 -58256.181 310.33127 310.33127 45225.799 45225.799 -1391.6202 -1391.6202 Loop time of 45.3025 on 1 procs for 1000 steps with 8000 atoms Performance: 1.907 ns/day, 12.584 hours/ns, 22.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.962 | 44.962 | 44.962 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04842 | 0.04842 | 0.04842 | 0.0 | 0.11 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.26534 | 0.26534 | 0.26534 | 0.0 | 0.59 Other | | 0.02636 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8837.00 ave 8837 max 8837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920912.0 ave 920912 max 920912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920912 Ave neighs/atom = 115.11400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.166541262062, Press = 1.83290472141351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -57935.313 -57935.313 -58256.181 -58256.181 310.33127 310.33127 45225.799 45225.799 -1391.6202 -1391.6202 87000 -57935.339 -57935.339 -58256.108 -58256.108 310.23595 310.23595 45214.788 45214.788 -265.46139 -265.46139 Loop time of 45.3546 on 1 procs for 1000 steps with 8000 atoms Performance: 1.905 ns/day, 12.599 hours/ns, 22.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.014 | 45.014 | 45.014 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048307 | 0.048307 | 0.048307 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.2654 | 0.2654 | 0.2654 | 0.0 | 0.59 Other | | 0.02642 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8844.00 ave 8844 max 8844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921690.0 ave 921690 max 921690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921690 Ave neighs/atom = 115.21125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.162742161242, Press = 1.99656785614389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -57935.339 -57935.339 -58256.108 -58256.108 310.23595 310.23595 45214.788 45214.788 -265.46139 -265.46139 88000 -57928.415 -57928.415 -58255.74 -58255.74 316.57621 316.57621 45193.246 45193.246 1865.0268 1865.0268 Loop time of 45.3555 on 1 procs for 1000 steps with 8000 atoms Performance: 1.905 ns/day, 12.599 hours/ns, 22.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.015 | 45.015 | 45.015 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048665 | 0.048665 | 0.048665 | 0.0 | 0.11 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.26533 | 0.26533 | 0.26533 | 0.0 | 0.59 Other | | 0.02625 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828.00 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921874.0 ave 921874 max 921874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921874 Ave neighs/atom = 115.23425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.144236365487, Press = 2.56629717724213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -57928.415 -57928.415 -58255.74 -58255.74 316.57621 316.57621 45193.246 45193.246 1865.0268 1865.0268 89000 -57932.951 -57932.951 -58254.929 -58254.929 311.4051 311.4051 45156.975 45156.975 5548.8771 5548.8771 Loop time of 44.9394 on 1 procs for 1000 steps with 8000 atoms Performance: 1.923 ns/day, 12.483 hours/ns, 22.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.6 | 44.6 | 44.6 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048003 | 0.048003 | 0.048003 | 0.0 | 0.11 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.2651 | 0.2651 | 0.2651 | 0.0 | 0.59 Other | | 0.02625 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8826.00 ave 8826 max 8826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922586.0 ave 922586 max 922586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922586 Ave neighs/atom = 115.32325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.146742956202, Press = 2.24092831597252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -57932.951 -57932.951 -58254.929 -58254.929 311.4051 311.4051 45156.975 45156.975 5548.8771 5548.8771 90000 -57932.548 -57932.548 -58254.969 -58254.969 311.83275 311.83275 45185.957 45185.957 2713.5718 2713.5718 Loop time of 44.1686 on 1 procs for 1000 steps with 8000 atoms Performance: 1.956 ns/day, 12.269 hours/ns, 22.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.833 | 43.833 | 43.833 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047638 | 0.047638 | 0.047638 | 0.0 | 0.11 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2623 | 0.2623 | 0.2623 | 0.0 | 0.59 Other | | 0.02599 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8902.00 ave 8902 max 8902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923948.0 ave 923948 max 923948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923948 Ave neighs/atom = 115.49350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.165819115911, Press = 1.15996161058201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -57932.548 -57932.548 -58254.969 -58254.969 311.83275 311.83275 45185.957 45185.957 2713.5718 2713.5718 91000 -57930.322 -57930.322 -58253.2 -58253.2 312.27492 312.27492 45204.614 45204.614 728.66886 728.66886 Loop time of 44.9825 on 1 procs for 1000 steps with 8000 atoms Performance: 1.921 ns/day, 12.495 hours/ns, 22.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.643 | 44.643 | 44.643 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04808 | 0.04808 | 0.04808 | 0.0 | 0.11 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.26469 | 0.26469 | 0.26469 | 0.0 | 0.59 Other | | 0.02622 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8873.00 ave 8873 max 8873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922888.0 ave 922888 max 922888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922888 Ave neighs/atom = 115.36100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.174524909321, Press = 0.857759046864841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -57930.322 -57930.322 -58253.2 -58253.2 312.27492 312.27492 45204.614 45204.614 728.66886 728.66886 92000 -57937.174 -57937.174 -58259.965 -58259.965 312.19143 312.19143 45216.505 45216.505 -850.56891 -850.56891 Loop time of 46.1118 on 1 procs for 1000 steps with 8000 atoms Performance: 1.874 ns/day, 12.809 hours/ns, 21.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.769 | 45.769 | 45.769 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048115 | 0.048115 | 0.048115 | 0.0 | 0.10 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.26857 | 0.26857 | 0.26857 | 0.0 | 0.58 Other | | 0.02652 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8807.00 ave 8807 max 8807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921592.0 ave 921592 max 921592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921592 Ave neighs/atom = 115.19900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.179926201735, Press = 0.708941197024142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -57937.174 -57937.174 -58259.965 -58259.965 312.19143 312.19143 45216.505 45216.505 -850.56891 -850.56891 93000 -57937.62 -57937.62 -58258.022 -58258.022 309.88069 309.88069 45239.248 45239.248 -3166.4686 -3166.4686 Loop time of 45.4939 on 1 procs for 1000 steps with 8000 atoms Performance: 1.899 ns/day, 12.637 hours/ns, 21.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.153 | 45.153 | 45.153 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048526 | 0.048526 | 0.048526 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2661 | 0.2661 | 0.2661 | 0.0 | 0.58 Other | | 0.02631 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8869.00 ave 8869 max 8869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921330.0 ave 921330 max 921330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921330 Ave neighs/atom = 115.16625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.175517974143, Press = 0.581421054152729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -57937.62 -57937.62 -58258.022 -58258.022 309.88069 309.88069 45239.248 45239.248 -3166.4686 -3166.4686 94000 -57930.313 -57930.313 -58254.27 -58254.27 313.3197 313.3197 45259.11 45259.11 -5065.1434 -5065.1434 Loop time of 43.9603 on 1 procs for 1000 steps with 8000 atoms Performance: 1.965 ns/day, 12.211 hours/ns, 22.748 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.624 | 43.624 | 43.624 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047967 | 0.047967 | 0.047967 | 0.0 | 0.11 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.26231 | 0.26231 | 0.26231 | 0.0 | 0.60 Other | | 0.0259 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8908.00 ave 8908 max 8908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920194.0 ave 920194 max 920194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920194 Ave neighs/atom = 115.02425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.159610535547, Press = 1.36917741684818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -57930.313 -57930.313 -58254.27 -58254.27 313.3197 313.3197 45259.11 45259.11 -5065.1434 -5065.1434 95000 -57939.052 -57939.052 -58260.139 -58260.139 310.54384 310.54384 45220.731 45220.731 -1232.2971 -1232.2971 Loop time of 44.9856 on 1 procs for 1000 steps with 8000 atoms Performance: 1.921 ns/day, 12.496 hours/ns, 22.229 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.647 | 44.647 | 44.647 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047771 | 0.047771 | 0.047771 | 0.0 | 0.11 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.26464 | 0.26464 | 0.26464 | 0.0 | 0.59 Other | | 0.02615 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8783.00 ave 8783 max 8783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919430.0 ave 919430 max 919430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919430 Ave neighs/atom = 114.92875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.147201763941, Press = 1.70934997345122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -57939.052 -57939.052 -58260.139 -58260.139 310.54384 310.54384 45220.731 45220.731 -1232.2971 -1232.2971 96000 -57935.459 -57935.459 -58259.377 -58259.377 313.28151 313.28151 45211.129 45211.129 -301.87259 -301.87259 Loop time of 44.5749 on 1 procs for 1000 steps with 8000 atoms Performance: 1.938 ns/day, 12.382 hours/ns, 22.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.237 | 44.237 | 44.237 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047519 | 0.047519 | 0.047519 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.26424 | 0.26424 | 0.26424 | 0.0 | 0.59 Other | | 0.02592 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830.00 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921658.0 ave 921658 max 921658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921658 Ave neighs/atom = 115.20725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.152015342213, Press = 1.55470792629074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -57935.459 -57935.459 -58259.377 -58259.377 313.28151 313.28151 45211.129 45211.129 -301.87259 -301.87259 97000 -57924.069 -57924.069 -58253.25 -58253.25 318.372 318.372 45207.396 45207.396 473.88444 473.88444 Loop time of 44.011 on 1 procs for 1000 steps with 8000 atoms Performance: 1.963 ns/day, 12.225 hours/ns, 22.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.675 | 43.675 | 43.675 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048024 | 0.048024 | 0.048024 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.262 | 0.262 | 0.262 | 0.0 | 0.60 Other | | 0.02584 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8912.00 ave 8912 max 8912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921876.0 ave 921876 max 921876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921876 Ave neighs/atom = 115.23450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.160628651772, Press = 1.5596879885244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -57924.069 -57924.069 -58253.25 -58253.25 318.372 318.372 45207.396 45207.396 473.88444 473.88444 98000 -57933.872 -57933.872 -58256.438 -58256.438 311.97425 311.97425 45193.489 45193.489 1695.6074 1695.6074 Loop time of 44.7059 on 1 procs for 1000 steps with 8000 atoms Performance: 1.933 ns/day, 12.418 hours/ns, 22.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.368 | 44.368 | 44.368 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04768 | 0.04768 | 0.04768 | 0.0 | 0.11 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.26372 | 0.26372 | 0.26372 | 0.0 | 0.59 Other | | 0.02605 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820.00 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921298.0 ave 921298 max 921298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921298 Ave neighs/atom = 115.16225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.172588983153, Press = 1.50964759365742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -57933.872 -57933.872 -58256.438 -58256.438 311.97425 311.97425 45193.489 45193.489 1695.6074 1695.6074 99000 -57928.012 -57928.012 -58255.378 -58255.378 316.61625 316.61625 45180.14 45180.14 3419.5788 3419.5788 Loop time of 45.5699 on 1 procs for 1000 steps with 8000 atoms Performance: 1.896 ns/day, 12.658 hours/ns, 21.944 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.229 | 45.229 | 45.229 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0486 | 0.0486 | 0.0486 | 0.0 | 0.11 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26611 | 0.26611 | 0.26611 | 0.0 | 0.58 Other | | 0.02656 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8866.00 ave 8866 max 8866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922536.0 ave 922536 max 922536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922536 Ave neighs/atom = 115.31700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.17895472321, Press = 1.0030429865535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -57928.012 -57928.012 -58255.378 -58255.378 316.61625 316.61625 45180.14 45180.14 3419.5788 3419.5788 100000 -57932.308 -57932.308 -58255.119 -58255.119 312.21078 312.21078 45190.183 45190.183 2128.8102 2128.8102 Loop time of 43.9191 on 1 procs for 1000 steps with 8000 atoms Performance: 1.967 ns/day, 12.200 hours/ns, 22.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.583 | 43.583 | 43.583 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047746 | 0.047746 | 0.047746 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26221 | 0.26221 | 0.26221 | 0.0 | 0.60 Other | | 0.02597 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8896.00 ave 8896 max 8896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922800.0 ave 922800 max 922800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922800 Ave neighs/atom = 115.35000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.1671014161, Press = 0.433480996253528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -57932.308 -57932.308 -58255.119 -58255.119 312.21078 312.21078 45190.183 45190.183 2128.8102 2128.8102 101000 -57938.493 -57938.493 -58259.43 -58259.43 310.3978 310.3978 45210.182 45210.182 -298.09485 -298.09485 Loop time of 43.77 on 1 procs for 1000 steps with 8000 atoms Performance: 1.974 ns/day, 12.158 hours/ns, 22.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.435 | 43.435 | 43.435 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047555 | 0.047555 | 0.047555 | 0.0 | 0.11 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.26175 | 0.26175 | 0.26175 | 0.0 | 0.60 Other | | 0.0258 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836.00 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922776.0 ave 922776 max 922776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922776 Ave neighs/atom = 115.34700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.161575272839, Press = 0.414615945287495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -57938.493 -57938.493 -58259.43 -58259.43 310.3978 310.3978 45210.182 45210.182 -298.09485 -298.09485 102000 -57930.96 -57930.96 -58255.902 -58255.902 314.27267 314.27267 45219.068 45219.068 -1057.3301 -1057.3301 Loop time of 44.0382 on 1 procs for 1000 steps with 8000 atoms Performance: 1.962 ns/day, 12.233 hours/ns, 22.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.702 | 43.702 | 43.702 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047855 | 0.047855 | 0.047855 | 0.0 | 0.11 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.26245 | 0.26245 | 0.26245 | 0.0 | 0.60 Other | | 0.02597 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8856.00 ave 8856 max 8856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921046.0 ave 921046 max 921046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921046 Ave neighs/atom = 115.13075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.1478325496, Press = 0.764864111296871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -57930.96 -57930.96 -58255.902 -58255.902 314.27267 314.27267 45219.068 45219.068 -1057.3301 -1057.3301 103000 -57935.135 -57935.135 -58255.371 -58255.371 309.72095 309.72095 45214.227 45214.227 -367.81987 -367.81987 Loop time of 45.4559 on 1 procs for 1000 steps with 8000 atoms Performance: 1.901 ns/day, 12.627 hours/ns, 21.999 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.113 | 45.113 | 45.113 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048563 | 0.048563 | 0.048563 | 0.0 | 0.11 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.26753 | 0.26753 | 0.26753 | 0.0 | 0.59 Other | | 0.02731 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8862.00 ave 8862 max 8862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920986.0 ave 920986 max 920986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920986 Ave neighs/atom = 115.12325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.142452855766, Press = 1.10223917962177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -57935.135 -57935.135 -58255.371 -58255.371 309.72095 309.72095 45214.227 45214.227 -367.81987 -367.81987 104000 -57929.892 -57929.892 -58257.137 -58257.137 316.49941 316.49941 45212.642 45212.642 -242.28723 -242.28723 Loop time of 45.0389 on 1 procs for 1000 steps with 8000 atoms Performance: 1.918 ns/day, 12.511 hours/ns, 22.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.7 | 44.7 | 44.7 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047994 | 0.047994 | 0.047994 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26487 | 0.26487 | 0.26487 | 0.0 | 0.59 Other | | 0.02627 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8816.00 ave 8816 max 8816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921662.0 ave 921662 max 921662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921662 Ave neighs/atom = 115.20775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.148603620775, Press = 1.2051601626408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -57929.892 -57929.892 -58257.137 -58257.137 316.49941 316.49941 45212.642 45212.642 -242.28723 -242.28723 105000 -57926.799 -57926.799 -58249.282 -58249.282 311.89402 311.89402 45213.11 45213.11 -123.9543 -123.9543 Loop time of 44.9374 on 1 procs for 1000 steps with 8000 atoms Performance: 1.923 ns/day, 12.483 hours/ns, 22.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.598 | 44.598 | 44.598 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048195 | 0.048195 | 0.048195 | 0.0 | 0.11 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.26474 | 0.26474 | 0.26474 | 0.0 | 0.59 Other | | 0.02625 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8819.00 ave 8819 max 8819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921276.0 ave 921276 max 921276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921276 Ave neighs/atom = 115.15950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.152546144274, Press = 1.29355061139183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -57926.799 -57926.799 -58249.282 -58249.282 311.89402 311.89402 45213.11 45213.11 -123.9543 -123.9543 106000 -57932.347 -57932.347 -58258.437 -58258.437 315.38235 315.38235 45203.962 45203.962 820.34244 820.34244 Loop time of 43.7767 on 1 procs for 1000 steps with 8000 atoms Performance: 1.974 ns/day, 12.160 hours/ns, 22.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.442 | 43.442 | 43.442 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047516 | 0.047516 | 0.047516 | 0.0 | 0.11 Output | 6.27e-05 | 6.27e-05 | 6.27e-05 | 0.0 | 0.00 Modify | 0.26121 | 0.26121 | 0.26121 | 0.0 | 0.60 Other | | 0.02569 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8870.00 ave 8870 max 8870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921030.0 ave 921030 max 921030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921030 Ave neighs/atom = 115.12875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.168331648514, Press = 1.416066433067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -57932.347 -57932.347 -58258.437 -58258.437 315.38235 315.38235 45203.962 45203.962 820.34244 820.34244 107000 -57928.481 -57928.481 -58252.822 -58252.822 313.69028 313.69028 45193.516 45193.516 1860.2873 1860.2873 Loop time of 44.8662 on 1 procs for 1000 steps with 8000 atoms Performance: 1.926 ns/day, 12.463 hours/ns, 22.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.528 | 44.528 | 44.528 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047942 | 0.047942 | 0.047942 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26384 | 0.26384 | 0.26384 | 0.0 | 0.59 Other | | 0.02613 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8827.00 ave 8827 max 8827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921964.0 ave 921964 max 921964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921964 Ave neighs/atom = 115.24550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.175801914899, Press = 1.45357135094981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -57928.481 -57928.481 -58252.822 -58252.822 313.69028 313.69028 45193.516 45193.516 1860.2873 1860.2873 108000 -57936.439 -57936.439 -58262.543 -58262.543 315.39587 315.39587 45182.372 45182.372 2689.7641 2689.7641 Loop time of 45.1811 on 1 procs for 1000 steps with 8000 atoms Performance: 1.912 ns/day, 12.550 hours/ns, 22.133 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.842 | 44.842 | 44.842 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048096 | 0.048096 | 0.048096 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26486 | 0.26486 | 0.26486 | 0.0 | 0.59 Other | | 0.0262 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8872.00 ave 8872 max 8872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922414.0 ave 922414 max 922414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922414 Ave neighs/atom = 115.30175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.186817149822, Press = 1.10196550944181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -57936.439 -57936.439 -58262.543 -58262.543 315.39587 315.39587 45182.372 45182.372 2689.7641 2689.7641 109000 -57934.69 -57934.69 -58255.831 -58255.831 310.59538 310.59538 45185.529 45185.529 2269.5489 2269.5489 Loop time of 43.764 on 1 procs for 1000 steps with 8000 atoms Performance: 1.974 ns/day, 12.157 hours/ns, 22.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.429 | 43.429 | 43.429 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047512 | 0.047512 | 0.047512 | 0.0 | 0.11 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.26167 | 0.26167 | 0.26167 | 0.0 | 0.60 Other | | 0.02585 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8856.00 ave 8856 max 8856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923380.0 ave 923380 max 923380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923380 Ave neighs/atom = 115.42250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.189999791174, Press = 0.571056870535839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -57934.69 -57934.69 -58255.831 -58255.831 310.59538 310.59538 45185.529 45185.529 2269.5489 2269.5489 110000 -57932.155 -57932.155 -58257.01 -58257.01 314.18778 314.18778 45207.095 45207.095 423.22939 423.22939 Loop time of 44.2359 on 1 procs for 1000 steps with 8000 atoms Performance: 1.953 ns/day, 12.288 hours/ns, 22.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.9 | 43.9 | 43.9 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047444 | 0.047444 | 0.047444 | 0.0 | 0.11 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.26223 | 0.26223 | 0.26223 | 0.0 | 0.59 Other | | 0.02585 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921714.0 ave 921714 max 921714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921714 Ave neighs/atom = 115.21425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 45210.7385203688 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0