# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.402734100818634*${_u_distance} variable latticeconst_converted equal 5.402734100818634*1 lattice diamond ${latticeconst_converted} lattice diamond 5.40273410081863 Lattice spacing in x,y,z = 5.40273 5.40273 5.40273 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.0273 54.0273 54.0273) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000674009 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style adp pair_coeff * * ./SM_985135773293_000-files/b'Si_Au.adp' Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 157703.30026003 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 157703.30026003/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 157703.30026003/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 157703.30026003/(1*1*${_u_distance}) variable V0_metal equal 157703.30026003/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 157703.30026003*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 157703.30026003 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 8.19615 ghost atom cutoff = 8.19615 binsize = 4.09807, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36742.668 -36742.668 -37025.092 -37025.092 273.15 273.15 157703.3 157703.3 1912.8553 1912.8553 1000 -36431.541 -36431.541 -36733.298 -36733.298 291.84834 291.84834 158156.29 158156.29 772.51525 772.51525 Loop time of 43.1106 on 1 procs for 1000 steps with 8000 atoms Performance: 2.004 ns/day, 11.975 hours/ns, 23.196 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.456 | 42.456 | 42.456 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10073 | 0.10073 | 0.10073 | 0.0 | 0.23 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.48261 | 0.48261 | 0.48261 | 0.0 | 1.12 Other | | 0.07141 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488000 ave 488000 max 488000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488000 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36431.541 -36431.541 -36733.298 -36733.298 291.84834 291.84834 158156.29 158156.29 772.51525 772.51525 2000 -36464.744 -36464.744 -36729.45 -36729.45 256.01331 256.01331 158264.53 158264.53 -91.188219 -91.188219 Loop time of 43.9517 on 1 procs for 1000 steps with 8000 atoms Performance: 1.966 ns/day, 12.209 hours/ns, 22.752 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.209 | 43.209 | 43.209 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13942 | 0.13942 | 0.13942 | 0.0 | 0.32 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.46105 | 0.46105 | 0.46105 | 0.0 | 1.05 Other | | 0.142 | | | 0.32 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10353 ave 10353 max 10353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485947 ave 485947 max 485947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485947 Ave neighs/atom = 60.7434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36464.744 -36464.744 -36729.45 -36729.45 256.01331 256.01331 158264.53 158264.53 -91.188219 -91.188219 3000 -36448.022 -36448.022 -36731.85 -36731.85 274.50845 274.50845 158372.6 158372.6 -950.46706 -950.46706 Loop time of 40.6773 on 1 procs for 1000 steps with 8000 atoms Performance: 2.124 ns/day, 11.299 hours/ns, 24.584 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.96 | 39.96 | 39.96 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19935 | 0.19935 | 0.19935 | 0.0 | 0.49 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.47597 | 0.47597 | 0.47597 | 0.0 | 1.17 Other | | 0.04172 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10332 ave 10332 max 10332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485830 ave 485830 max 485830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485830 Ave neighs/atom = 60.7287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36448.022 -36448.022 -36731.85 -36731.85 274.50845 274.50845 158372.6 158372.6 -950.46706 -950.46706 4000 -36455.02 -36455.02 -36737.683 -36737.683 273.381 273.381 158331.62 158331.62 -682.04369 -682.04369 Loop time of 41.2518 on 1 procs for 1000 steps with 8000 atoms Performance: 2.094 ns/day, 11.459 hours/ns, 24.241 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.618 | 40.618 | 40.618 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078836 | 0.078836 | 0.078836 | 0.0 | 0.19 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.51328 | 0.51328 | 0.51328 | 0.0 | 1.24 Other | | 0.04187 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10360 ave 10360 max 10360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485802 ave 485802 max 485802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485802 Ave neighs/atom = 60.7253 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36455.02 -36455.02 -36737.683 -36737.683 273.381 273.381 158331.62 158331.62 -682.04369 -682.04369 5000 -36454.255 -36454.255 -36744.82 -36744.82 281.02327 281.02327 158358.27 158358.27 -743.87224 -743.87224 Loop time of 43.8712 on 1 procs for 1000 steps with 8000 atoms Performance: 1.969 ns/day, 12.186 hours/ns, 22.794 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.117 | 43.117 | 43.117 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079563 | 0.079563 | 0.079563 | 0.0 | 0.18 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.5927 | 0.5927 | 0.5927 | 0.0 | 1.35 Other | | 0.0815 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10368 ave 10368 max 10368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485830 ave 485830 max 485830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485830 Ave neighs/atom = 60.7287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.429597602647, Press = 371.840147208005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36454.255 -36454.255 -36744.82 -36744.82 281.02327 281.02327 158358.27 158358.27 -743.87224 -743.87224 6000 -36453.086 -36453.086 -36725.682 -36725.682 263.64431 263.64431 158250.23 158250.23 -120.46434 -120.46434 Loop time of 40.5761 on 1 procs for 1000 steps with 8000 atoms Performance: 2.129 ns/day, 11.271 hours/ns, 24.645 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.917 | 39.917 | 39.917 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 0.25 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.51549 | 0.51549 | 0.51549 | 0.0 | 1.27 Other | | 0.04237 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10393 ave 10393 max 10393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486136 ave 486136 max 486136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486136 Ave neighs/atom = 60.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.792306555586, Press = 24.5652263590425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36453.086 -36453.086 -36725.682 -36725.682 263.64431 263.64431 158250.23 158250.23 -120.46434 -120.46434 7000 -36454.7 -36454.7 -36733.082 -36733.082 269.24121 269.24121 158225.23 158225.23 100.21803 100.21803 Loop time of 40.9602 on 1 procs for 1000 steps with 8000 atoms Performance: 2.109 ns/day, 11.378 hours/ns, 24.414 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.185 | 40.185 | 40.185 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12044 | 0.12044 | 0.12044 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.61299 | 0.61299 | 0.61299 | 0.0 | 1.50 Other | | 0.04209 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10344 ave 10344 max 10344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485459 ave 485459 max 485459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485459 Ave neighs/atom = 60.6824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.138244336972, Press = 11.312788054975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36454.7 -36454.7 -36733.082 -36733.082 269.24121 269.24121 158225.23 158225.23 100.21803 100.21803 8000 -36450.617 -36450.617 -36744.085 -36744.085 283.8307 283.8307 158236.97 158236.97 139.20893 139.20893 Loop time of 42.0065 on 1 procs for 1000 steps with 8000 atoms Performance: 2.057 ns/day, 11.668 hours/ns, 23.806 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.377 | 41.377 | 41.377 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14004 | 0.14004 | 0.14004 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44783 | 0.44783 | 0.44783 | 0.0 | 1.07 Other | | 0.04178 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10312 ave 10312 max 10312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485762 ave 485762 max 485762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485762 Ave neighs/atom = 60.7203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.044030048487, Press = 4.26161190915624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36450.617 -36450.617 -36744.085 -36744.085 283.8307 283.8307 158236.97 158236.97 139.20893 139.20893 9000 -36457.463 -36457.463 -36740.679 -36740.679 273.91607 273.91607 158357.73 158357.73 -882.74097 -882.74097 Loop time of 41.7982 on 1 procs for 1000 steps with 8000 atoms Performance: 2.067 ns/day, 11.611 hours/ns, 23.924 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.167 | 41.167 | 41.167 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10041 | 0.10041 | 0.10041 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.46906 | 0.46906 | 0.46906 | 0.0 | 1.12 Other | | 0.06162 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10337 ave 10337 max 10337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486065 ave 486065 max 486065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486065 Ave neighs/atom = 60.7581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.136068618236, Press = 1.66151627053854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36457.463 -36457.463 -36740.679 -36740.679 273.91607 273.91607 158357.73 158357.73 -882.74097 -882.74097 10000 -36450.36 -36450.36 -36733.318 -36733.318 273.66659 273.66659 158447.13 158447.13 -1528.4946 -1528.4946 Loop time of 42.4669 on 1 procs for 1000 steps with 8000 atoms Performance: 2.035 ns/day, 11.796 hours/ns, 23.548 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.812 | 41.812 | 41.812 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.47181 | 0.47181 | 0.47181 | 0.0 | 1.11 Other | | 0.06155 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10336 ave 10336 max 10336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486006 ave 486006 max 486006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486006 Ave neighs/atom = 60.7507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.104754755583, Press = 4.81732968255231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36450.36 -36450.36 -36733.318 -36733.318 273.66659 273.66659 158447.13 158447.13 -1528.4946 -1528.4946 11000 -36451.824 -36451.824 -36735.954 -36735.954 274.79972 274.79972 158313.43 158313.43 -486.23022 -486.23022 Loop time of 43.4044 on 1 procs for 1000 steps with 8000 atoms Performance: 1.991 ns/day, 12.057 hours/ns, 23.039 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.717 | 42.717 | 42.717 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14114 | 0.14114 | 0.14114 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46264 | 0.46264 | 0.46264 | 0.0 | 1.07 Other | | 0.084 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10315 ave 10315 max 10315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485570 ave 485570 max 485570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485570 Ave neighs/atom = 60.6962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.128812254863, Press = 5.2237611876754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36451.824 -36451.824 -36735.954 -36735.954 274.79972 274.79972 158313.43 158313.43 -486.23022 -486.23022 12000 -36448.708 -36448.708 -36738.605 -36738.605 280.37823 280.37823 158273.27 158273.27 -100.47279 -100.47279 Loop time of 38.6848 on 1 procs for 1000 steps with 8000 atoms Performance: 2.233 ns/day, 10.746 hours/ns, 25.850 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.983 | 37.983 | 37.983 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10345 | 0.10345 | 0.10345 | 0.0 | 0.27 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.51579 | 0.51579 | 0.51579 | 0.0 | 1.33 Other | | 0.083 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10372 ave 10372 max 10372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485857 ave 485857 max 485857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485857 Ave neighs/atom = 60.7321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.366879652357, Press = 5.81960801575657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36448.708 -36448.708 -36738.605 -36738.605 280.37823 280.37823 158273.27 158273.27 -100.47279 -100.47279 13000 -36454.618 -36454.618 -36735.766 -36735.766 271.91523 271.91523 158226.57 158226.57 150.01896 150.01896 Loop time of 40.4426 on 1 procs for 1000 steps with 8000 atoms Performance: 2.136 ns/day, 11.234 hours/ns, 24.726 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.827 | 39.827 | 39.827 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.30 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.43169 | 0.43169 | 0.43169 | 0.0 | 1.07 Other | | 0.06238 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10339 ave 10339 max 10339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485994 ave 485994 max 485994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485994 Ave neighs/atom = 60.7493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.389312148075, Press = 4.98967891402564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36454.618 -36454.618 -36735.766 -36735.766 271.91523 271.91523 158226.57 158226.57 150.01896 150.01896 14000 -36457.578 -36457.578 -36737.953 -36737.953 271.16834 271.16834 158221.04 158221.04 100.39228 100.39228 Loop time of 38.4543 on 1 procs for 1000 steps with 8000 atoms Performance: 2.247 ns/day, 10.682 hours/ns, 26.005 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.836 | 37.836 | 37.836 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082605 | 0.082605 | 0.082605 | 0.0 | 0.21 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.49313 | 0.49313 | 0.49313 | 0.0 | 1.28 Other | | 0.04275 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10343 ave 10343 max 10343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485848 ave 485848 max 485848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485848 Ave neighs/atom = 60.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.363636803744, Press = 5.09249830560772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36457.578 -36457.578 -36737.953 -36737.953 271.16834 271.16834 158221.04 158221.04 100.39228 100.39228 15000 -36451.216 -36451.216 -36734.044 -36734.044 273.54131 273.54131 158061.25 158061.25 1353.7195 1353.7195 Loop time of 38.5294 on 1 procs for 1000 steps with 8000 atoms Performance: 2.242 ns/day, 10.703 hours/ns, 25.954 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.81 | 37.81 | 37.81 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14286 | 0.14286 | 0.14286 | 0.0 | 0.37 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.51355 | 0.51355 | 0.51355 | 0.0 | 1.33 Other | | 0.06326 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10377 ave 10377 max 10377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485872 ave 485872 max 485872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485872 Ave neighs/atom = 60.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.229135962533, Press = 5.03033696993959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36451.216 -36451.216 -36734.044 -36734.044 273.54131 273.54131 158061.25 158061.25 1353.7195 1353.7195 16000 -36454.423 -36454.423 -36736.071 -36736.071 272.3997 272.3997 158128.74 158128.74 866.67098 866.67098 Loop time of 39.9177 on 1 procs for 1000 steps with 8000 atoms Performance: 2.164 ns/day, 11.088 hours/ns, 25.052 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.26 | 39.26 | 39.26 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14209 | 0.14209 | 0.14209 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47295 | 0.47295 | 0.47295 | 0.0 | 1.18 Other | | 0.04249 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10387 ave 10387 max 10387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485884 ave 485884 max 485884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485884 Ave neighs/atom = 60.7355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.298587087777, Press = 1.49580939390438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36454.423 -36454.423 -36736.071 -36736.071 272.3997 272.3997 158128.74 158128.74 866.67098 866.67098 17000 -36449.045 -36449.045 -36736.943 -36736.943 278.44423 278.44423 158210.76 158210.76 283.60598 283.60598 Loop time of 39.368 on 1 procs for 1000 steps with 8000 atoms Performance: 2.195 ns/day, 10.936 hours/ns, 25.401 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.643 | 38.643 | 38.643 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12388 | 0.12388 | 0.12388 | 0.0 | 0.31 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.55829 | 0.55829 | 0.55829 | 0.0 | 1.42 Other | | 0.04288 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10404 ave 10404 max 10404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486070 ave 486070 max 486070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486070 Ave neighs/atom = 60.7587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.329600178111, Press = 2.06152880542128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36449.045 -36449.045 -36736.943 -36736.943 278.44423 278.44423 158210.76 158210.76 283.60598 283.60598 18000 -36453.564 -36453.564 -36734.04 -36734.04 271.26633 271.26633 158191.65 158191.65 312.92314 312.92314 Loop time of 39.0383 on 1 procs for 1000 steps with 8000 atoms Performance: 2.213 ns/day, 10.844 hours/ns, 25.616 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.364 | 38.364 | 38.364 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.29 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.49617 | 0.49617 | 0.49617 | 0.0 | 1.27 Other | | 0.06322 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10352 ave 10352 max 10352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485936 ave 485936 max 485936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485936 Ave neighs/atom = 60.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.320064384671, Press = 1.89565789989364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36453.564 -36453.564 -36734.04 -36734.04 271.26633 271.26633 158191.65 158191.65 312.92314 312.92314 19000 -36453.061 -36453.061 -36738.787 -36738.787 276.34327 276.34327 158215.12 158215.12 245.26903 245.26903 Loop time of 35.9368 on 1 procs for 1000 steps with 8000 atoms Performance: 2.404 ns/day, 9.982 hours/ns, 27.827 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.318 | 35.318 | 35.318 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10232 | 0.10232 | 0.10232 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47305 | 0.47305 | 0.47305 | 0.0 | 1.32 Other | | 0.04377 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10333 ave 10333 max 10333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485769 ave 485769 max 485769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485769 Ave neighs/atom = 60.7211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.396038564108, Press = 1.50017909849568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36453.061 -36453.061 -36738.787 -36738.787 276.34327 276.34327 158215.12 158215.12 245.26903 245.26903 20000 -36444.595 -36444.595 -36732.37 -36732.37 278.32514 278.32514 158275.84 158275.84 -213.69434 -213.69434 Loop time of 41.7603 on 1 procs for 1000 steps with 8000 atoms Performance: 2.069 ns/day, 11.600 hours/ns, 23.946 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.111 | 41.111 | 41.111 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22288 | 0.22288 | 0.22288 | 0.0 | 0.53 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.38337 | 0.38337 | 0.38337 | 0.0 | 0.92 Other | | 0.04335 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10357 ave 10357 max 10357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486036 ave 486036 max 486036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486036 Ave neighs/atom = 60.7545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.425250683349, Press = 0.6249819872617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36444.595 -36444.595 -36732.37 -36732.37 278.32514 278.32514 158275.84 158275.84 -213.69434 -213.69434 21000 -36454.012 -36454.012 -36738.61 -36738.61 275.25288 275.25288 158364.44 158364.44 -917.01422 -917.01422 Loop time of 39.747 on 1 procs for 1000 steps with 8000 atoms Performance: 2.174 ns/day, 11.041 hours/ns, 25.159 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.106 | 39.106 | 39.106 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16303 | 0.16303 | 0.16303 | 0.0 | 0.41 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.43537 | 0.43537 | 0.43537 | 0.0 | 1.10 Other | | 0.04302 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10327 ave 10327 max 10327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485781 ave 485781 max 485781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485781 Ave neighs/atom = 60.7226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.472789243722, Press = 1.17198502989181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36454.012 -36454.012 -36738.61 -36738.61 275.25288 275.25288 158364.44 158364.44 -917.01422 -917.01422 22000 -36451.175 -36451.175 -36733.689 -36733.689 273.23711 273.23711 158321 158321 -567.00992 -567.00992 Loop time of 47.4663 on 1 procs for 1000 steps with 8000 atoms Performance: 1.820 ns/day, 13.185 hours/ns, 21.068 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.647 | 46.647 | 46.647 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11669 | 0.11669 | 0.11669 | 0.0 | 0.25 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.60199 | 0.60199 | 0.60199 | 0.0 | 1.27 Other | | 0.1004 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10353 ave 10353 max 10353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485831 ave 485831 max 485831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485831 Ave neighs/atom = 60.7289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.468310739218, Press = 2.39790847351797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36451.175 -36451.175 -36733.689 -36733.689 273.23711 273.23711 158321 158321 -567.00992 -567.00992 23000 -36457.618 -36457.618 -36739.363 -36739.363 272.49295 272.49295 158271.15 158271.15 -265.16382 -265.16382 Loop time of 52.5297 on 1 procs for 1000 steps with 8000 atoms Performance: 1.645 ns/day, 14.592 hours/ns, 19.037 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.6 | 51.6 | 51.6 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21597 | 0.21597 | 0.21597 | 0.0 | 0.41 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.65416 | 0.65416 | 0.65416 | 0.0 | 1.25 Other | | 0.05965 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10294 ave 10294 max 10294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485646 ave 485646 max 485646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485646 Ave neighs/atom = 60.7058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.402324933938, Press = 2.00515839664464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36457.618 -36457.618 -36739.363 -36739.363 272.49295 272.49295 158271.15 158271.15 -265.16382 -265.16382 24000 -36454.713 -36454.713 -36733.126 -36733.126 269.27108 269.27108 158221.36 158221.36 196.59789 196.59789 Loop time of 54.5555 on 1 procs for 1000 steps with 8000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.330 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.648 | 53.648 | 53.648 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13852 | 0.13852 | 0.13852 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.70772 | 0.70772 | 0.70772 | 0.0 | 1.30 Other | | 0.06138 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10320 ave 10320 max 10320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485763 ave 485763 max 485763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485763 Ave neighs/atom = 60.7204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.370950257951, Press = 1.54329794507444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36454.713 -36454.713 -36733.126 -36733.126 269.27108 269.27108 158221.36 158221.36 196.59789 196.59789 25000 -36447.638 -36447.638 -36730.925 -36730.925 273.98449 273.98449 158248.75 158248.75 13.070786 13.070786 Loop time of 54.7083 on 1 procs for 1000 steps with 8000 atoms Performance: 1.579 ns/day, 15.197 hours/ns, 18.279 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.897 | 53.897 | 53.897 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19664 | 0.19664 | 0.19664 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.49489 | 0.49489 | 0.49489 | 0.0 | 0.90 Other | | 0.1194 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10378 ave 10378 max 10378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485809 ave 485809 max 485809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485809 Ave neighs/atom = 60.7261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.360647785592, Press = 1.21587761113444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36447.638 -36447.638 -36730.925 -36730.925 273.98449 273.98449 158248.75 158248.75 13.070786 13.070786 26000 -36455.066 -36455.066 -36734.549 -36734.549 270.3056 270.3056 158233.89 158233.89 102.60615 102.60615 Loop time of 54.6631 on 1 procs for 1000 steps with 8000 atoms Performance: 1.581 ns/day, 15.184 hours/ns, 18.294 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.901 | 53.901 | 53.901 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13642 | 0.13642 | 0.13642 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.5663 | 0.5663 | 0.5663 | 0.0 | 1.04 Other | | 0.05978 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10355 ave 10355 max 10355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485713 ave 485713 max 485713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485713 Ave neighs/atom = 60.7141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.412311989617, Press = 1.48947500456537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36455.066 -36455.066 -36734.549 -36734.549 270.3056 270.3056 158233.89 158233.89 102.60615 102.60615 27000 -36448.249 -36448.249 -36727.118 -36727.118 269.71108 269.71108 158161.48 158161.48 670.61663 670.61663 Loop time of 49.1335 on 1 procs for 1000 steps with 8000 atoms Performance: 1.758 ns/day, 13.648 hours/ns, 20.353 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.219 | 48.219 | 48.219 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15739 | 0.15739 | 0.15739 | 0.0 | 0.32 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.67687 | 0.67687 | 0.67687 | 0.0 | 1.38 Other | | 0.08036 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10359 ave 10359 max 10359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485948 ave 485948 max 485948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485948 Ave neighs/atom = 60.7435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.438408420744, Press = 1.3630601188697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36448.249 -36448.249 -36727.118 -36727.118 269.71108 269.71108 158161.48 158161.48 670.61663 670.61663 28000 -36455.589 -36455.589 -36737.077 -36737.077 272.24563 272.24563 158159.47 158159.47 629.52199 629.52199 Loop time of 47.5272 on 1 procs for 1000 steps with 8000 atoms Performance: 1.818 ns/day, 13.202 hours/ns, 21.041 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.77 | 46.77 | 46.77 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13657 | 0.13657 | 0.13657 | 0.0 | 0.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.51909 | 0.51909 | 0.51909 | 0.0 | 1.09 Other | | 0.1012 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10371 ave 10371 max 10371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485630 ave 485630 max 485630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485630 Ave neighs/atom = 60.7037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.445068058247, Press = 0.628998744048512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36455.589 -36455.589 -36737.077 -36737.077 272.24563 272.24563 158159.47 158159.47 629.52199 629.52199 29000 -36453.83 -36453.83 -36737.081 -36737.081 273.95028 273.95028 158198.99 158198.99 334.7122 334.7122 Loop time of 46.7254 on 1 procs for 1000 steps with 8000 atoms Performance: 1.849 ns/day, 12.979 hours/ns, 21.402 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.062 | 46.062 | 46.062 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.48614 | 0.48614 | 0.48614 | 0.0 | 1.04 Other | | 0.05998 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10410 ave 10410 max 10410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486040 ave 486040 max 486040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486040 Ave neighs/atom = 60.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.450865735264, Press = 0.193783249814361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36453.83 -36453.83 -36737.081 -36737.081 273.95028 273.95028 158198.99 158198.99 334.7122 334.7122 30000 -36449.422 -36449.422 -36736.19 -36736.19 277.35111 277.35111 158303.28 158303.28 -391.39892 -391.39892 Loop time of 49.702 on 1 procs for 1000 steps with 8000 atoms Performance: 1.738 ns/day, 13.806 hours/ns, 20.120 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.854 | 48.854 | 48.854 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15859 | 0.15859 | 0.15859 | 0.0 | 0.32 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.60848 | 0.60848 | 0.60848 | 0.0 | 1.22 Other | | 0.08113 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10368 ave 10368 max 10368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485929 ave 485929 max 485929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485929 Ave neighs/atom = 60.7411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.492801047661, Press = 0.162470903241715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36449.422 -36449.422 -36736.19 -36736.19 277.35111 277.35111 158303.28 158303.28 -391.39892 -391.39892 31000 -36452.981 -36452.981 -36737.376 -36737.376 275.05577 275.05577 158332.45 158332.45 -592.8972 -592.8972 Loop time of 46.7537 on 1 procs for 1000 steps with 8000 atoms Performance: 1.848 ns/day, 12.987 hours/ns, 21.389 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.051 | 46.051 | 46.051 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097207 | 0.097207 | 0.097207 | 0.0 | 0.21 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.5657 | 0.5657 | 0.5657 | 0.0 | 1.21 Other | | 0.03967 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10399 ave 10399 max 10399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485902 ave 485902 max 485902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485902 Ave neighs/atom = 60.7377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.486844449312, Press = 0.757114216491874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36452.981 -36452.981 -36737.376 -36737.376 275.05577 275.05577 158332.45 158332.45 -592.8972 -592.8972 32000 -36455.099 -36455.099 -36737.862 -36737.862 273.47783 273.47783 158312.72 158312.72 -534.24716 -534.24716 Loop time of 55.9856 on 1 procs for 1000 steps with 8000 atoms Performance: 1.543 ns/day, 15.552 hours/ns, 17.862 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.119 | 55.119 | 55.119 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16137 | 0.16137 | 0.16137 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.64328 | 0.64328 | 0.64328 | 0.0 | 1.15 Other | | 0.06206 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10376 ave 10376 max 10376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485877 ave 485877 max 485877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485877 Ave neighs/atom = 60.7346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.504826607207, Press = 0.976024219854567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36455.099 -36455.099 -36737.862 -36737.862 273.47783 273.47783 158312.72 158312.72 -534.24716 -534.24716 33000 -36447.615 -36447.615 -36735.754 -36735.754 278.67771 278.67771 158282.11 158282.11 -279.46271 -279.46271 Loop time of 56.8012 on 1 procs for 1000 steps with 8000 atoms Performance: 1.521 ns/day, 15.778 hours/ns, 17.605 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.709 | 55.709 | 55.709 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2038 | 0.2038 | 0.2038 | 0.0 | 0.36 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.80549 | 0.80549 | 0.80549 | 0.0 | 1.42 Other | | 0.08292 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10381 ave 10381 max 10381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485695 ave 485695 max 485695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485695 Ave neighs/atom = 60.7119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.520848536645, Press = 1.15983553672439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36447.615 -36447.615 -36735.754 -36735.754 278.67771 278.67771 158282.11 158282.11 -279.46271 -279.46271 34000 -36454.312 -36454.312 -36733.649 -36733.649 270.16393 270.16393 158254.12 158254.12 -74.247357 -74.247357 Loop time of 56.9368 on 1 procs for 1000 steps with 8000 atoms Performance: 1.517 ns/day, 15.816 hours/ns, 17.563 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.895 | 55.895 | 55.895 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10651 | 0.10651 | 0.10651 | 0.0 | 0.19 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.81359 | 0.81359 | 0.81359 | 0.0 | 1.43 Other | | 0.1219 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10342 ave 10342 max 10342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485828 ave 485828 max 485828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485828 Ave neighs/atom = 60.7285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.534393551188, Press = 1.05333786374661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36454.312 -36454.312 -36733.649 -36733.649 270.16393 270.16393 158254.12 158254.12 -74.247357 -74.247357 35000 -36448.773 -36448.773 -36731.428 -36731.428 273.37327 273.37327 158238.59 158238.59 76.99801 76.99801 Loop time of 57.4712 on 1 procs for 1000 steps with 8000 atoms Performance: 1.503 ns/day, 15.964 hours/ns, 17.400 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.517 | 56.517 | 56.517 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21305 | 0.21305 | 0.21305 | 0.0 | 0.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.55679 | 0.55679 | 0.55679 | 0.0 | 0.97 Other | | 0.1847 | | | 0.32 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10334 ave 10334 max 10334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485802 ave 485802 max 485802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485802 Ave neighs/atom = 60.7253 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.511606350812, Press = 1.46323082319343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36448.773 -36448.773 -36731.428 -36731.428 273.37327 273.37327 158238.59 158238.59 76.99801 76.99801 36000 -36454.669 -36454.669 -36736.893 -36736.893 272.956 272.956 158105.44 158105.44 945.09122 945.09122 Loop time of 54.1397 on 1 procs for 1000 steps with 8000 atoms Performance: 1.596 ns/day, 15.039 hours/ns, 18.471 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.15 | 53.15 | 53.15 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18137 | 0.18137 | 0.18137 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.66554 | 0.66554 | 0.66554 | 0.0 | 1.23 Other | | 0.1427 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10351 ave 10351 max 10351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485699 ave 485699 max 485699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485699 Ave neighs/atom = 60.7124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.506862546509, Press = 1.24232358286526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36454.669 -36454.669 -36736.893 -36736.893 272.956 272.956 158105.44 158105.44 945.09122 945.09122 37000 -36451.969 -36451.969 -36737.008 -36737.008 275.67896 275.67896 158105.81 158105.81 988.17832 988.17832 Loop time of 58.7217 on 1 procs for 1000 steps with 8000 atoms Performance: 1.471 ns/day, 16.312 hours/ns, 17.029 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.9 | 57.9 | 57.9 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20261 | 0.20261 | 0.20261 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.53685 | 0.53685 | 0.53685 | 0.0 | 0.91 Other | | 0.0827 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10363 ave 10363 max 10363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485697 ave 485697 max 485697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485697 Ave neighs/atom = 60.7121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.536504583456, Press = 0.560720034590741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36451.969 -36451.969 -36737.008 -36737.008 275.67896 275.67896 158105.81 158105.81 988.17832 988.17832 38000 -36450.953 -36450.953 -36734.375 -36734.375 274.11582 274.11582 158188.71 158188.71 427.75916 427.75916 Loop time of 55.0756 on 1 procs for 1000 steps with 8000 atoms Performance: 1.569 ns/day, 15.299 hours/ns, 18.157 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.257 | 54.257 | 54.257 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12242 | 0.12242 | 0.12242 | 0.0 | 0.22 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.61424 | 0.61424 | 0.61424 | 0.0 | 1.12 Other | | 0.0821 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10395 ave 10395 max 10395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485879 ave 485879 max 485879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485879 Ave neighs/atom = 60.7349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.532899115858, Press = 0.383625176482273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36450.953 -36450.953 -36734.375 -36734.375 274.11582 274.11582 158188.71 158188.71 427.75916 427.75916 39000 -36457.132 -36457.132 -36740.215 -36740.215 273.78748 273.78748 158235.39 158235.39 33.134744 33.134744 Loop time of 54.6105 on 1 procs for 1000 steps with 8000 atoms Performance: 1.582 ns/day, 15.170 hours/ns, 18.312 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.612 | 53.612 | 53.612 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16298 | 0.16298 | 0.16298 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.73234 | 0.73234 | 0.73234 | 0.0 | 1.34 Other | | 0.103 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10365 ave 10365 max 10365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485856 ave 485856 max 485856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485856 Ave neighs/atom = 60.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.495700879827, Press = 0.486635715523363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36457.132 -36457.132 -36740.215 -36740.215 273.78748 273.78748 158235.39 158235.39 33.134744 33.134744 40000 -36453.303 -36453.303 -36736.15 -36736.15 273.55932 273.55932 158271.09 158271.09 -168.08458 -168.08458 Loop time of 55.2532 on 1 procs for 1000 steps with 8000 atoms Performance: 1.564 ns/day, 15.348 hours/ns, 18.099 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.515 | 54.515 | 54.515 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11461 | 0.11461 | 0.11461 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.53909 | 0.53909 | 0.53909 | 0.0 | 0.98 Other | | 0.08412 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10417 ave 10417 max 10417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485892 ave 485892 max 485892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485892 Ave neighs/atom = 60.7365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.465548498261, Press = 0.537959680366507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36453.303 -36453.303 -36736.15 -36736.15 273.55932 273.55932 158271.09 158271.09 -168.08458 -168.08458 41000 -36455.054 -36455.054 -36734.349 -36734.349 270.12389 270.12389 158299.7 158299.7 -474.25198 -474.25198 Loop time of 54.7782 on 1 procs for 1000 steps with 8000 atoms Performance: 1.577 ns/day, 15.216 hours/ns, 18.255 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.923 | 53.923 | 53.923 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12262 | 0.12262 | 0.12262 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.6296 | 0.6296 | 0.6296 | 0.0 | 1.15 Other | | 0.1028 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10403 ave 10403 max 10403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485848 ave 485848 max 485848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485848 Ave neighs/atom = 60.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.453567904125, Press = 0.473238690396277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36455.054 -36455.054 -36734.349 -36734.349 270.12389 270.12389 158299.7 158299.7 -474.25198 -474.25198 42000 -36450.909 -36450.909 -36735.299 -36735.299 275.05118 275.05118 158322.85 158322.85 -552.20984 -552.20984 Loop time of 55.2355 on 1 procs for 1000 steps with 8000 atoms Performance: 1.564 ns/day, 15.343 hours/ns, 18.104 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.308 | 54.308 | 54.308 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12416 | 0.12416 | 0.12416 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.7405 | 0.7405 | 0.7405 | 0.0 | 1.34 Other | | 0.06308 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10387 ave 10387 max 10387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485634 ave 485634 max 485634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485634 Ave neighs/atom = 60.7043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.440921873411, Press = 0.866882233013199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36450.909 -36450.909 -36735.299 -36735.299 275.05118 275.05118 158322.85 158322.85 -552.20984 -552.20984 43000 -36453.687 -36453.687 -36737.884 -36737.884 274.86514 274.86514 158247.42 158247.42 -72.522309 -72.522309 Loop time of 54.767 on 1 procs for 1000 steps with 8000 atoms Performance: 1.578 ns/day, 15.213 hours/ns, 18.259 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.922 | 53.922 | 53.922 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12427 | 0.12427 | 0.12427 | 0.0 | 0.23 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.63708 | 0.63708 | 0.63708 | 0.0 | 1.16 Other | | 0.08387 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10374 ave 10374 max 10374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485877 ave 485877 max 485877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485877 Ave neighs/atom = 60.7346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.431850287615, Press = 1.08561001213806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36453.687 -36453.687 -36737.884 -36737.884 274.86514 274.86514 158247.42 158247.42 -72.522309 -72.522309 44000 -36452.894 -36452.894 -36736.576 -36736.576 274.36648 274.36648 158204.81 158204.81 302.61958 302.61958 Loop time of 54.4291 on 1 procs for 1000 steps with 8000 atoms Performance: 1.587 ns/day, 15.119 hours/ns, 18.373 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.569 | 53.569 | 53.569 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18432 | 0.18432 | 0.18432 | 0.0 | 0.34 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.57077 | 0.57077 | 0.57077 | 0.0 | 1.05 Other | | 0.1045 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10371 ave 10371 max 10371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485874 ave 485874 max 485874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485874 Ave neighs/atom = 60.7343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.458454595874, Press = 1.07871750459062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36452.894 -36452.894 -36736.576 -36736.576 274.36648 274.36648 158204.81 158204.81 302.61958 302.61958 45000 -36448.949 -36448.949 -36734.27 -36734.27 275.95172 275.95172 158156.08 158156.08 672.69885 672.69885 Loop time of 54.7198 on 1 procs for 1000 steps with 8000 atoms Performance: 1.579 ns/day, 15.200 hours/ns, 18.275 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.825 | 53.825 | 53.825 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16409 | 0.16409 | 0.16409 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.64762 | 0.64762 | 0.64762 | 0.0 | 1.18 Other | | 0.08352 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10417 ave 10417 max 10417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485955 ave 485955 max 485955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485955 Ave neighs/atom = 60.7444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.465145691089, Press = 0.946475217979565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36448.949 -36448.949 -36734.27 -36734.27 275.95172 275.95172 158156.08 158156.08 672.69885 672.69885 46000 -36456.605 -36456.605 -36737.693 -36737.693 271.85844 271.85844 158137.82 158137.82 782.65156 782.65156 Loop time of 54.6512 on 1 procs for 1000 steps with 8000 atoms Performance: 1.581 ns/day, 15.181 hours/ns, 18.298 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.757 | 53.757 | 53.757 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18385 | 0.18385 | 0.18385 | 0.0 | 0.34 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.62675 | 0.62675 | 0.62675 | 0.0 | 1.15 Other | | 0.0835 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10395 ave 10395 max 10395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485917 ave 485917 max 485917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485917 Ave neighs/atom = 60.7396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.482994973737, Press = 0.577169931408044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36456.605 -36456.605 -36737.693 -36737.693 271.85844 271.85844 158137.82 158137.82 782.65156 782.65156 47000 -36454.297 -36454.297 -36739.371 -36739.371 275.71267 275.71267 158186.23 158186.23 487.11797 487.11797 Loop time of 54.3429 on 1 procs for 1000 steps with 8000 atoms Performance: 1.590 ns/day, 15.095 hours/ns, 18.402 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.355 | 53.355 | 53.355 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18413 | 0.18413 | 0.18413 | 0.0 | 0.34 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.73871 | 0.73871 | 0.73871 | 0.0 | 1.36 Other | | 0.06455 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10368 ave 10368 max 10368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485964 ave 485964 max 485964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485964 Ave neighs/atom = 60.7455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.478379764458, Press = 0.324358455841662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36454.297 -36454.297 -36739.371 -36739.371 275.71267 275.71267 158186.23 158186.23 487.11797 487.11797 48000 -36457.556 -36457.556 -36739.195 -36739.195 272.39024 272.39024 158218.6 158218.6 170.66292 170.66292 Loop time of 55.0211 on 1 procs for 1000 steps with 8000 atoms Performance: 1.570 ns/day, 15.284 hours/ns, 18.175 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.014 | 54.014 | 54.014 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14352 | 0.14352 | 0.14352 | 0.0 | 0.26 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.71987 | 0.71987 | 0.71987 | 0.0 | 1.31 Other | | 0.1437 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10358 ave 10358 max 10358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486060 ave 486060 max 486060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486060 Ave neighs/atom = 60.7575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.429856703706, Press = 0.147833761800088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36457.556 -36457.556 -36739.195 -36739.195 272.39024 272.39024 158218.6 158218.6 170.66292 170.66292 49000 -36455.685 -36455.685 -36736.832 -36736.832 271.91511 271.91511 158307.11 158307.11 -473.89491 -473.89491 Loop time of 54.5085 on 1 procs for 1000 steps with 8000 atoms Performance: 1.585 ns/day, 15.141 hours/ns, 18.346 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.775 | 53.775 | 53.775 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13323 | 0.13323 | 0.13323 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.5577 | 0.5577 | 0.5577 | 0.0 | 1.02 Other | | 0.043 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10358 ave 10358 max 10358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485930 ave 485930 max 485930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485930 Ave neighs/atom = 60.7413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.424815098458, Press = 0.153926300648524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36455.685 -36455.685 -36736.832 -36736.832 271.91511 271.91511 158307.11 158307.11 -473.89491 -473.89491 50000 -36454.024 -36454.024 -36734.881 -36734.881 271.63461 271.63461 158317.58 158317.58 -495.67808 -495.67808 Loop time of 54.3088 on 1 procs for 1000 steps with 8000 atoms Performance: 1.591 ns/day, 15.086 hours/ns, 18.413 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.364 | 53.364 | 53.364 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14363 | 0.14363 | 0.14363 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.68695 | 0.68695 | 0.68695 | 0.0 | 1.26 Other | | 0.114 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10389 ave 10389 max 10389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485888 ave 485888 max 485888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485888 Ave neighs/atom = 60.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.398925163966, Press = 0.489751104437679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36454.024 -36454.024 -36734.881 -36734.881 271.63461 271.63461 158317.58 158317.58 -495.67808 -495.67808 51000 -36451.894 -36451.894 -36739.13 -36739.13 277.80343 277.80343 158318.66 158318.66 -531.41906 -531.41906 Loop time of 53.0802 on 1 procs for 1000 steps with 8000 atoms Performance: 1.628 ns/day, 14.745 hours/ns, 18.839 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.994 | 51.994 | 51.994 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22479 | 0.22479 | 0.22479 | 0.0 | 0.42 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.73786 | 0.73786 | 0.73786 | 0.0 | 1.39 Other | | 0.1232 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10345 ave 10345 max 10345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485847 ave 485847 max 485847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485847 Ave neighs/atom = 60.7309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.376355522703, Press = 0.683611381652861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36451.894 -36451.894 -36739.13 -36739.13 277.80343 277.80343 158318.66 158318.66 -531.41906 -531.41906 52000 -36448.022 -36448.022 -36732.272 -36732.272 274.91532 274.91532 158270.69 158270.69 -125.95621 -125.95621 Loop time of 46.2607 on 1 procs for 1000 steps with 8000 atoms Performance: 1.868 ns/day, 12.850 hours/ns, 21.617 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.464 | 45.464 | 45.464 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10047 | 0.10047 | 0.10047 | 0.0 | 0.22 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.60468 | 0.60468 | 0.60468 | 0.0 | 1.31 Other | | 0.09192 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10355 ave 10355 max 10355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485841 ave 485841 max 485841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485841 Ave neighs/atom = 60.7301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.36575637258, Press = 1.05530580007394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36448.022 -36448.022 -36732.272 -36732.272 274.91532 274.91532 158270.69 158270.69 -125.95621 -125.95621 53000 -36453.075 -36453.075 -36734.715 -36734.715 272.39232 272.39232 158176.35 158176.35 546.27082 546.27082 Loop time of 47.2996 on 1 procs for 1000 steps with 8000 atoms Performance: 1.827 ns/day, 13.139 hours/ns, 21.142 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.373 | 46.373 | 46.373 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1387 | 0.1387 | 0.1387 | 0.0 | 0.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.70652 | 0.70652 | 0.70652 | 0.0 | 1.49 Other | | 0.08141 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10374 ave 10374 max 10374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485737 ave 485737 max 485737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485737 Ave neighs/atom = 60.7171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.392374789678, Press = 1.06116772487308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36453.075 -36453.075 -36734.715 -36734.715 272.39232 272.39232 158176.35 158176.35 546.27082 546.27082 54000 -36455.064 -36455.064 -36734.905 -36734.905 270.65153 270.65153 158167.85 158167.85 563.0883 563.0883 Loop time of 46.3836 on 1 procs for 1000 steps with 8000 atoms Performance: 1.863 ns/day, 12.884 hours/ns, 21.559 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.597 | 45.597 | 45.597 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17191 | 0.17191 | 0.17191 | 0.0 | 0.37 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.57287 | 0.57287 | 0.57287 | 0.0 | 1.24 Other | | 0.04168 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10394 ave 10394 max 10394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485877 ave 485877 max 485877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485877 Ave neighs/atom = 60.7346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.377193905749, Press = 0.653375234199681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36455.064 -36455.064 -36734.905 -36734.905 270.65153 270.65153 158167.85 158167.85 563.0883 563.0883 55000 -36453.551 -36453.551 -36737.169 -36737.169 274.30465 274.30465 158204.91 158204.91 299.36884 299.36884 Loop time of 43.8015 on 1 procs for 1000 steps with 8000 atoms Performance: 1.973 ns/day, 12.167 hours/ns, 22.830 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.16 | 43.16 | 43.16 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09896 | 0.09896 | 0.09896 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46083 | 0.46083 | 0.46083 | 0.0 | 1.05 Other | | 0.08136 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10379 ave 10379 max 10379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485874 ave 485874 max 485874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485874 Ave neighs/atom = 60.7343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.373171069676, Press = 0.482464786046464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36453.551 -36453.551 -36737.169 -36737.169 274.30465 274.30465 158204.91 158204.91 299.36884 299.36884 56000 -36450.945 -36450.945 -36733.559 -36733.559 273.33329 273.33329 158231.19 158231.19 96.146221 96.146221 Loop time of 46.189 on 1 procs for 1000 steps with 8000 atoms Performance: 1.871 ns/day, 12.830 hours/ns, 21.650 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.375 | 45.375 | 45.375 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080103 | 0.080103 | 0.080103 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.65232 | 0.65232 | 0.65232 | 0.0 | 1.41 Other | | 0.08204 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10389 ave 10389 max 10389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485889 ave 485889 max 485889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485889 Ave neighs/atom = 60.7361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.358863217067, Press = 0.370066905389402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36450.945 -36450.945 -36733.559 -36733.559 273.33329 273.33329 158231.19 158231.19 96.146221 96.146221 57000 -36457.336 -36457.336 -36737.22 -36737.22 270.69316 270.69316 158236.12 158236.12 16.987322 16.987322 Loop time of 44.5946 on 1 procs for 1000 steps with 8000 atoms Performance: 1.937 ns/day, 12.387 hours/ns, 22.424 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.867 | 43.867 | 43.867 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09955 | 0.09955 | 0.09955 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.56569 | 0.56569 | 0.56569 | 0.0 | 1.27 Other | | 0.06267 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10334 ave 10334 max 10334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485773 ave 485773 max 485773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485773 Ave neighs/atom = 60.7216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.363718856862, Press = 0.0471888707261619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36457.336 -36457.336 -36737.22 -36737.22 270.69316 270.69316 158236.12 158236.12 16.987322 16.987322 58000 -36453.096 -36453.096 -36736.366 -36736.366 273.96788 273.96788 158356.88 158356.88 -793.09306 -793.09306 Loop time of 48.4957 on 1 procs for 1000 steps with 8000 atoms Performance: 1.782 ns/day, 13.471 hours/ns, 20.620 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.724 | 47.724 | 47.724 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14159 | 0.14159 | 0.14159 | 0.0 | 0.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.58737 | 0.58737 | 0.58737 | 0.0 | 1.21 Other | | 0.04233 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10346 ave 10346 max 10346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485913 ave 485913 max 485913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485913 Ave neighs/atom = 60.7391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.354608625381, Press = 0.0226314861755575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36453.096 -36453.096 -36736.366 -36736.366 273.96788 273.96788 158356.88 158356.88 -793.09306 -793.09306 59000 -36453.85 -36453.85 -36737.147 -36737.147 273.99483 273.99483 158327.84 158327.84 -631.43559 -631.43559 Loop time of 47.3333 on 1 procs for 1000 steps with 8000 atoms Performance: 1.825 ns/day, 13.148 hours/ns, 21.127 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.498 | 46.498 | 46.498 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18013 | 0.18013 | 0.18013 | 0.0 | 0.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.59309 | 0.59309 | 0.59309 | 0.0 | 1.25 Other | | 0.06206 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10326 ave 10326 max 10326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485827 ave 485827 max 485827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485827 Ave neighs/atom = 60.7284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.346470074629, Press = 0.445982899335719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36453.85 -36453.85 -36737.147 -36737.147 273.99483 273.99483 158327.84 158327.84 -631.43559 -631.43559 60000 -36454.069 -36454.069 -36740.459 -36740.459 276.98561 276.98561 158308.13 158308.13 -468.48693 -468.48693 Loop time of 42.4684 on 1 procs for 1000 steps with 8000 atoms Performance: 2.034 ns/day, 11.797 hours/ns, 23.547 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.774 | 41.774 | 41.774 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13917 | 0.13917 | 0.13917 | 0.0 | 0.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.49366 | 0.49366 | 0.49366 | 0.0 | 1.16 Other | | 0.06151 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10349 ave 10349 max 10349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485843 ave 485843 max 485843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485843 Ave neighs/atom = 60.7304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.343543486551, Press = 0.536048435273782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36454.069 -36454.069 -36740.459 -36740.459 276.98561 276.98561 158308.13 158308.13 -468.48693 -468.48693 61000 -36445.937 -36445.937 -36733.678 -36733.678 278.29276 278.29276 158261.08 158261.08 -39.212481 -39.212481 Loop time of 42.5518 on 1 procs for 1000 steps with 8000 atoms Performance: 2.030 ns/day, 11.820 hours/ns, 23.501 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.834 | 41.834 | 41.834 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11964 | 0.11964 | 0.11964 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.55562 | 0.55562 | 0.55562 | 0.0 | 1.31 Other | | 0.04277 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10354 ave 10354 max 10354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485848 ave 485848 max 485848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485848 Ave neighs/atom = 60.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.358767167104, Press = 0.641219805088136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36445.937 -36445.937 -36733.678 -36733.678 278.29276 278.29276 158261.08 158261.08 -39.212481 -39.212481 62000 -36448.981 -36448.981 -36736.744 -36736.744 278.31343 278.31343 158175.63 158175.63 605.52815 605.52815 Loop time of 41.6781 on 1 procs for 1000 steps with 8000 atoms Performance: 2.073 ns/day, 11.577 hours/ns, 23.993 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.861 | 40.861 | 40.861 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16052 | 0.16052 | 0.16052 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.55377 | 0.55377 | 0.55377 | 0.0 | 1.33 Other | | 0.1023 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10354 ave 10354 max 10354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485844 ave 485844 max 485844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485844 Ave neighs/atom = 60.7305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.356377060469, Press = 0.767066495707864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -36448.981 -36448.981 -36736.744 -36736.744 278.31343 278.31343 158175.63 158175.63 605.52815 605.52815 63000 -36452.225 -36452.225 -36732.563 -36732.563 271.13303 271.13303 158044.55 158044.55 1605.0578 1605.0578 Loop time of 43.6524 on 1 procs for 1000 steps with 8000 atoms Performance: 1.979 ns/day, 12.126 hours/ns, 22.908 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.856 | 42.856 | 42.856 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14009 | 0.14009 | 0.14009 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61464 | 0.61464 | 0.61464 | 0.0 | 1.41 Other | | 0.04187 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10378 ave 10378 max 10378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485981 ave 485981 max 485981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485981 Ave neighs/atom = 60.7476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.354930798289, Press = 0.563636641774847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -36452.225 -36452.225 -36732.563 -36732.563 271.13303 271.13303 158044.55 158044.55 1605.0578 1605.0578 64000 -36461.003 -36461.003 -36741.348 -36741.348 271.13864 271.13864 158143.68 158143.68 717.08922 717.08922 Loop time of 40.41 on 1 procs for 1000 steps with 8000 atoms Performance: 2.138 ns/day, 11.225 hours/ns, 24.746 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.678 | 39.678 | 39.678 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17872 | 0.17872 | 0.17872 | 0.0 | 0.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.51269 | 0.51269 | 0.51269 | 0.0 | 1.27 Other | | 0.04097 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10342 ave 10342 max 10342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485999 ave 485999 max 485999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485999 Ave neighs/atom = 60.7499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.322315615059, Press = 0.318971754475685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -36461.003 -36461.003 -36741.348 -36741.348 271.13864 271.13864 158143.68 158143.68 717.08922 717.08922 65000 -36448.995 -36448.995 -36736.893 -36736.893 278.44453 278.44453 158217.3 158217.3 250.48353 250.48353 Loop time of 40.1463 on 1 procs for 1000 steps with 8000 atoms Performance: 2.152 ns/day, 11.152 hours/ns, 24.909 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.496 | 39.496 | 39.496 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098414 | 0.098414 | 0.098414 | 0.0 | 0.25 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.45049 | 0.45049 | 0.45049 | 0.0 | 1.12 Other | | 0.1016 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10395 ave 10395 max 10395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486041 ave 486041 max 486041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486041 Ave neighs/atom = 60.7551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.308873141243, Press = 0.229270776910784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -36448.995 -36448.995 -36736.893 -36736.893 278.44453 278.44453 158217.3 158217.3 250.48353 250.48353 66000 -36458.465 -36458.465 -36732.478 -36732.478 265.01557 265.01557 158288.36 158288.36 -376.09521 -376.09521 Loop time of 43.541 on 1 procs for 1000 steps with 8000 atoms Performance: 1.984 ns/day, 12.095 hours/ns, 22.967 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.766 | 42.766 | 42.766 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099188 | 0.099188 | 0.099188 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.61405 | 0.61405 | 0.61405 | 0.0 | 1.41 Other | | 0.06157 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10376 ave 10376 max 10376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485874 ave 485874 max 485874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485874 Ave neighs/atom = 60.7343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.303177763937, Press = 0.247158117006141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -36458.465 -36458.465 -36732.478 -36732.478 265.01557 265.01557 158288.36 158288.36 -376.09521 -376.09521 67000 -36452.342 -36452.342 -36731.08 -36731.08 269.58508 269.58508 158334.64 158334.64 -624.19998 -624.19998 Loop time of 36.9464 on 1 procs for 1000 steps with 8000 atoms Performance: 2.339 ns/day, 10.263 hours/ns, 27.066 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.368 | 36.368 | 36.368 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12028 | 0.12028 | 0.12028 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39573 | 0.39573 | 0.39573 | 0.0 | 1.07 Other | | 0.06216 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10351 ave 10351 max 10351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485672 ave 485672 max 485672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485672 Ave neighs/atom = 60.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.281857746378, Press = 0.366562753751811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -36452.342 -36452.342 -36731.08 -36731.08 269.58508 269.58508 158334.64 158334.64 -624.19998 -624.19998 68000 -36455.267 -36455.267 -36736.866 -36736.866 272.35189 272.35189 158445.59 158445.59 -1478.2389 -1478.2389 Loop time of 39.1862 on 1 procs for 1000 steps with 8000 atoms Performance: 2.205 ns/day, 10.885 hours/ns, 25.519 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.55 | 38.55 | 38.55 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081545 | 0.081545 | 0.081545 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45236 | 0.45236 | 0.45236 | 0.0 | 1.15 Other | | 0.1022 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10379 ave 10379 max 10379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485673 ave 485673 max 485673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485673 Ave neighs/atom = 60.7091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.281113400675, Press = 0.565430374029666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -36455.267 -36455.267 -36736.866 -36736.866 272.35189 272.35189 158445.59 158445.59 -1478.2389 -1478.2389 69000 -36451.751 -36451.751 -36734.583 -36734.583 273.54441 273.54441 158322.37 158322.37 -552.09489 -552.09489 Loop time of 42.1885 on 1 procs for 1000 steps with 8000 atoms Performance: 2.048 ns/day, 11.719 hours/ns, 23.703 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.446 | 41.446 | 41.446 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12002 | 0.12002 | 0.12002 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.56188 | 0.56188 | 0.56188 | 0.0 | 1.33 Other | | 0.0608 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10296 ave 10296 max 10296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485796 ave 485796 max 485796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485796 Ave neighs/atom = 60.7245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.274936774565, Press = 0.759870490347188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -36451.751 -36451.751 -36734.583 -36734.583 273.54441 273.54441 158322.37 158322.37 -552.09489 -552.09489 70000 -36454.556 -36454.556 -36738.256 -36738.256 274.38496 274.38496 158227.39 158227.39 137.77631 137.77631 Loop time of 41.4627 on 1 procs for 1000 steps with 8000 atoms Performance: 2.084 ns/day, 11.517 hours/ns, 24.118 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.741 | 40.741 | 40.741 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11059 | 0.11059 | 0.11059 | 0.0 | 0.27 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.52991 | 0.52991 | 0.52991 | 0.0 | 1.28 Other | | 0.08151 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10365 ave 10365 max 10365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485783 ave 485783 max 485783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485783 Ave neighs/atom = 60.7229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.278548508698, Press = 0.617823934598504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -36454.556 -36454.556 -36738.256 -36738.256 274.38496 274.38496 158227.39 158227.39 137.77631 137.77631 71000 -36444.114 -36444.114 -36729.922 -36729.922 276.42291 276.42291 158242.38 158242.38 86.264821 86.264821 Loop time of 42.2186 on 1 procs for 1000 steps with 8000 atoms Performance: 2.046 ns/day, 11.727 hours/ns, 23.686 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.583 | 41.583 | 41.583 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11991 | 0.11991 | 0.11991 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41306 | 0.41306 | 0.41306 | 0.0 | 0.98 Other | | 0.1022 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10360 ave 10360 max 10360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485940 ave 485940 max 485940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485940 Ave neighs/atom = 60.7425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.292992402036, Press = 0.517401124118809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -36444.114 -36444.114 -36729.922 -36729.922 276.42291 276.42291 158242.38 158242.38 86.264821 86.264821 72000 -36452.532 -36452.532 -36734.034 -36734.034 272.25805 272.25805 158187.63 158187.63 475.54431 475.54431 Loop time of 40.1656 on 1 procs for 1000 steps with 8000 atoms Performance: 2.151 ns/day, 11.157 hours/ns, 24.897 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.57 | 39.57 | 39.57 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079394 | 0.079394 | 0.079394 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.47449 | 0.47449 | 0.47449 | 0.0 | 1.18 Other | | 0.04173 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10381 ave 10381 max 10381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485700 ave 485700 max 485700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485700 Ave neighs/atom = 60.7125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.296376129051, Press = 0.479758240463062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -36452.532 -36452.532 -36734.034 -36734.034 272.25805 272.25805 158187.63 158187.63 475.54431 475.54431 73000 -36454.8 -36454.8 -36735.071 -36735.071 271.06812 271.06812 158116.5 158116.5 1003.6222 1003.6222 Loop time of 39.5354 on 1 procs for 1000 steps with 8000 atoms Performance: 2.185 ns/day, 10.982 hours/ns, 25.294 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.791 | 38.791 | 38.791 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.38 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.49155 | 0.49155 | 0.49155 | 0.0 | 1.24 Other | | 0.1022 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10340 ave 10340 max 10340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485914 ave 485914 max 485914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485914 Ave neighs/atom = 60.7392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.28453656466, Press = 0.294409966316688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -36454.8 -36454.8 -36735.071 -36735.071 271.06812 271.06812 158116.5 158116.5 1003.6222 1003.6222 74000 -36453.596 -36453.596 -36735.415 -36735.415 272.56424 272.56424 158198.33 158198.33 372.95193 372.95193 Loop time of 40.2627 on 1 procs for 1000 steps with 8000 atoms Performance: 2.146 ns/day, 11.184 hours/ns, 24.837 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.504 | 39.504 | 39.504 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.56849 | 0.56849 | 0.56849 | 0.0 | 1.41 Other | | 0.07108 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10347 ave 10347 max 10347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485946 ave 485946 max 485946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485946 Ave neighs/atom = 60.7433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 158245.871703048 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0