# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.070110480487348*${_u_distance} variable latticeconst_converted equal 4.070110480487348*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07011048048735 Lattice spacing in x,y,z = 4.07011 4.07011 4.07011 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.7011 40.7011 40.7011) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000506163 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_GrocholaRusso_2005_Au__MO_557267801129_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67424.6334437106 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67424.6334437106/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67424.6334437106/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67424.6334437106/(1*1*${_u_distance}) variable V0_metal equal 67424.6334437106/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67424.6334437106*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67424.6334437106 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15535.001 -15535.001 -15696.872 -15696.872 313.15 313.15 67424.633 67424.633 2564.245 2564.245 1000 -15355.148 -15355.148 -15523.23 -15523.23 325.1675 325.1675 67617.302 67617.302 2781.9716 2781.9716 Loop time of 14.597 on 1 procs for 1000 steps with 4000 atoms Performance: 5.919 ns/day, 4.055 hours/ns, 68.507 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.221 | 14.221 | 14.221 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081115 | 0.081115 | 0.081115 | 0.0 | 0.56 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25437 | 0.25437 | 0.25437 | 0.0 | 1.74 Other | | 0.04005 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15355.148 -15355.148 -15523.23 -15523.23 325.1675 325.1675 67617.302 67617.302 2781.9716 2781.9716 2000 -15372.964 -15372.964 -15537.656 -15537.656 318.60805 318.60805 67687.624 67687.624 -275.02369 -275.02369 Loop time of 17.5206 on 1 procs for 1000 steps with 4000 atoms Performance: 4.931 ns/day, 4.867 hours/ns, 57.076 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.022 | 17.022 | 17.022 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099489 | 0.099489 | 0.099489 | 0.0 | 0.57 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31954 | 0.31954 | 0.31954 | 0.0 | 1.82 Other | | 0.07992 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377886 ave 377886 max 377886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377886 Ave neighs/atom = 94.4715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15372.964 -15372.964 -15537.656 -15537.656 318.60805 318.60805 67687.624 67687.624 -275.02369 -275.02369 3000 -15370.209 -15370.209 -15530.914 -15530.914 310.89548 310.89548 67710.435 67710.435 -689.2464 -689.2464 Loop time of 17.0639 on 1 procs for 1000 steps with 4000 atoms Performance: 5.063 ns/day, 4.740 hours/ns, 58.603 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.686 | 16.686 | 16.686 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079179 | 0.079179 | 0.079179 | 0.0 | 0.46 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25894 | 0.25894 | 0.25894 | 0.0 | 1.52 Other | | 0.0401 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374036 ave 374036 max 374036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374036 Ave neighs/atom = 93.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15370.209 -15370.209 -15530.914 -15530.914 310.89548 310.89548 67710.435 67710.435 -689.2464 -689.2464 4000 -15367.026 -15367.026 -15532.797 -15532.797 320.69481 320.69481 67670.522 67670.522 511.3302 511.3302 Loop time of 17.3284 on 1 procs for 1000 steps with 4000 atoms Performance: 4.986 ns/day, 4.813 hours/ns, 57.709 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.858 | 16.858 | 16.858 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1116 | 0.1116 | 0.1116 | 0.0 | 0.64 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31913 | 0.31913 | 0.31913 | 0.0 | 1.84 Other | | 0.03984 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375208 ave 375208 max 375208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375208 Ave neighs/atom = 93.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15367.026 -15367.026 -15532.797 -15532.797 320.69481 320.69481 67670.522 67670.522 511.3302 511.3302 5000 -15370.561 -15370.561 -15533.642 -15533.642 315.49149 315.49149 67720.45 67720.45 -971.56363 -971.56363 Loop time of 19.4837 on 1 procs for 1000 steps with 4000 atoms Performance: 4.434 ns/day, 5.412 hours/ns, 51.325 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.863 | 18.863 | 18.863 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099602 | 0.099602 | 0.099602 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44084 | 0.44084 | 0.44084 | 0.0 | 2.26 Other | | 0.07989 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375544 ave 375544 max 375544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375544 Ave neighs/atom = 93.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.484971346199, Press = 522.465926134413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15370.561 -15370.561 -15533.642 -15533.642 315.49149 315.49149 67720.45 67720.45 -971.56363 -971.56363 6000 -15370.881 -15370.881 -15530.719 -15530.719 309.21801 309.21801 67697.93 67697.93 -139.44096 -139.44096 Loop time of 20.7115 on 1 procs for 1000 steps with 4000 atoms Performance: 4.172 ns/day, 5.753 hours/ns, 48.282 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.187 | 20.187 | 20.187 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099407 | 0.099407 | 0.099407 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38472 | 0.38472 | 0.38472 | 0.0 | 1.86 Other | | 0.0399 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374232 ave 374232 max 374232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374232 Ave neighs/atom = 93.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.59084510902, Press = 39.9627252280115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15370.881 -15370.881 -15530.719 -15530.719 309.21801 309.21801 67697.93 67697.93 -139.44096 -139.44096 7000 -15369.29 -15369.29 -15530.536 -15530.536 311.94054 311.94054 67687.037 67687.037 11.473485 11.473485 Loop time of 20.5242 on 1 procs for 1000 steps with 4000 atoms Performance: 4.210 ns/day, 5.701 hours/ns, 48.723 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.989 | 19.989 | 19.989 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079328 | 0.079328 | 0.079328 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41541 | 0.41541 | 0.41541 | 0.0 | 2.02 Other | | 0.04015 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374974 ave 374974 max 374974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374974 Ave neighs/atom = 93.7435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.141242683244, Press = 1.02121226326128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15369.29 -15369.29 -15530.536 -15530.536 311.94054 311.94054 67687.037 67687.037 11.473485 11.473485 8000 -15366.011 -15366.011 -15531.233 -15531.233 319.63258 319.63258 67675.875 67675.875 473.64898 473.64898 Loop time of 20.745 on 1 procs for 1000 steps with 4000 atoms Performance: 4.165 ns/day, 5.763 hours/ns, 48.204 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.12 | 20.12 | 20.12 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069373 | 0.069373 | 0.069373 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49544 | 0.49544 | 0.49544 | 0.0 | 2.39 Other | | 0.05997 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375958 ave 375958 max 375958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375958 Ave neighs/atom = 93.9895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.436490039587, Press = 5.20710557517294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15366.011 -15366.011 -15531.233 -15531.233 319.63258 319.63258 67675.875 67675.875 473.64898 473.64898 9000 -15370.217 -15370.217 -15533.578 -15533.578 316.03161 316.03161 67661.634 67661.634 585.37945 585.37945 Loop time of 20.4944 on 1 procs for 1000 steps with 4000 atoms Performance: 4.216 ns/day, 5.693 hours/ns, 48.794 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.908 | 19.908 | 19.908 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11969 | 0.11969 | 0.11969 | 0.0 | 0.58 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42636 | 0.42636 | 0.42636 | 0.0 | 2.08 Other | | 0.04016 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375588 ave 375588 max 375588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375588 Ave neighs/atom = 93.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.489257808753, Press = -2.85279236726962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15370.217 -15370.217 -15533.578 -15533.578 316.03161 316.03161 67661.634 67661.634 585.37945 585.37945 10000 -15367.389 -15367.389 -15528.808 -15528.808 312.27438 312.27438 67770.425 67770.425 -2111.8906 -2111.8906 Loop time of 20.7733 on 1 procs for 1000 steps with 4000 atoms Performance: 4.159 ns/day, 5.770 hours/ns, 48.139 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.189 | 20.189 | 20.189 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12085 | 0.12085 | 0.12085 | 0.0 | 0.58 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.38323 | 0.38323 | 0.38323 | 0.0 | 1.84 Other | | 0.07968 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375176 ave 375176 max 375176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375176 Ave neighs/atom = 93.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.337010561471, Press = 10.1653148173962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15367.389 -15367.389 -15528.808 -15528.808 312.27438 312.27438 67770.425 67770.425 -2111.8906 -2111.8906 11000 -15369.777 -15369.777 -15532.215 -15532.215 314.24682 314.24682 67641.76 67641.76 1347.7284 1347.7284 Loop time of 20.0131 on 1 procs for 1000 steps with 4000 atoms Performance: 4.317 ns/day, 5.559 hours/ns, 49.967 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.446 | 19.446 | 19.446 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4166 | 0.4166 | 0.4166 | 0.0 | 2.08 Other | | 0.0402 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375036 ave 375036 max 375036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375036 Ave neighs/atom = 93.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.652254130233, Press = 6.71416855181352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15369.777 -15369.777 -15532.215 -15532.215 314.24682 314.24682 67641.76 67641.76 1347.7284 1347.7284 12000 -15363.866 -15363.866 -15528.899 -15528.899 319.26666 319.26666 67742.53 67742.53 -1258.2574 -1258.2574 Loop time of 20.9264 on 1 procs for 1000 steps with 4000 atoms Performance: 4.129 ns/day, 5.813 hours/ns, 47.787 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.344 | 20.344 | 20.344 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41304 | 0.41304 | 0.41304 | 0.0 | 1.97 Other | | 0.01976 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375940 ave 375940 max 375940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375940 Ave neighs/atom = 93.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.722074725925, Press = -0.0375726676844333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15363.866 -15363.866 -15528.899 -15528.899 319.26666 319.26666 67742.53 67742.53 -1258.2574 -1258.2574 13000 -15370.545 -15370.545 -15532.27 -15532.27 312.86765 312.86765 67667.473 67667.473 678.09144 678.09144 Loop time of 20.1874 on 1 procs for 1000 steps with 4000 atoms Performance: 4.280 ns/day, 5.608 hours/ns, 49.536 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.623 | 19.623 | 19.623 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099571 | 0.099571 | 0.099571 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40434 | 0.40434 | 0.40434 | 0.0 | 2.00 Other | | 0.06002 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375010 ave 375010 max 375010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375010 Ave neighs/atom = 93.7525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.764018083637, Press = 5.12723715539088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15370.545 -15370.545 -15532.27 -15532.27 312.86765 312.86765 67667.473 67667.473 678.09144 678.09144 14000 -15370.326 -15370.326 -15534.315 -15534.315 317.24723 317.24723 67742.644 67742.644 -1599.4098 -1599.4098 Loop time of 20.0668 on 1 procs for 1000 steps with 4000 atoms Performance: 4.306 ns/day, 5.574 hours/ns, 49.834 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.582 | 19.582 | 19.582 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11962 | 0.11962 | 0.11962 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34494 | 0.34494 | 0.34494 | 0.0 | 1.72 Other | | 0.01991 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375256 ave 375256 max 375256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375256 Ave neighs/atom = 93.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.619222677548, Press = 2.09260291988211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15370.326 -15370.326 -15534.315 -15534.315 317.24723 317.24723 67742.644 67742.644 -1599.4098 -1599.4098 15000 -15366.939 -15366.939 -15531.611 -15531.611 318.56882 318.56882 67628.339 67628.339 1757.0351 1757.0351 Loop time of 18.1946 on 1 procs for 1000 steps with 4000 atoms Performance: 4.749 ns/day, 5.054 hours/ns, 54.961 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.79 | 17.79 | 17.79 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059557 | 0.059557 | 0.059557 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32517 | 0.32517 | 0.32517 | 0.0 | 1.79 Other | | 0.02013 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374016 ave 374016 max 374016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374016 Ave neighs/atom = 93.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.509498470262, Press = 4.70412358242428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15366.939 -15366.939 -15531.611 -15531.611 318.56882 318.56882 67628.339 67628.339 1757.0351 1757.0351 16000 -15373.197 -15373.197 -15534.435 -15534.435 311.92653 311.92653 67712.301 67712.301 -907.33309 -907.33309 Loop time of 18.0717 on 1 procs for 1000 steps with 4000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.335 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.561 | 17.561 | 17.561 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079196 | 0.079196 | 0.079196 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37215 | 0.37215 | 0.37215 | 0.0 | 2.06 Other | | 0.05969 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375868 ave 375868 max 375868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375868 Ave neighs/atom = 93.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.503863667087, Press = 2.57548774685583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15373.197 -15373.197 -15534.435 -15534.435 311.92653 311.92653 67712.301 67712.301 -907.33309 -907.33309 17000 -15368.129 -15368.129 -15532.967 -15532.967 318.88952 318.88952 67687.323 67687.323 26.689141 26.689141 Loop time of 17.9174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.812 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.373 | 17.373 | 17.373 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059666 | 0.059666 | 0.059666 | 0.0 | 0.33 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.42431 | 0.42431 | 0.42431 | 0.0 | 2.37 Other | | 0.06004 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374294 ave 374294 max 374294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374294 Ave neighs/atom = 93.5735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.432076283679, Press = 0.854737637007918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15368.129 -15368.129 -15532.967 -15532.967 318.88952 318.88952 67687.323 67687.323 26.689141 26.689141 18000 -15363.223 -15363.223 -15527.193 -15527.193 317.21147 317.21147 67690.083 67690.083 375.47338 375.47338 Loop time of 17.6735 on 1 procs for 1000 steps with 4000 atoms Performance: 4.889 ns/day, 4.909 hours/ns, 56.582 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.268 | 17.268 | 17.268 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079125 | 0.079125 | 0.079125 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2868 | 0.2868 | 0.2868 | 0.0 | 1.62 Other | | 0.03968 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375138 ave 375138 max 375138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375138 Ave neighs/atom = 93.7845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.588604571204, Press = 2.8668173095147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15363.223 -15363.223 -15527.193 -15527.193 317.21147 317.21147 67690.083 67690.083 375.47338 375.47338 19000 -15372.367 -15372.367 -15534.194 -15534.194 313.06615 313.06615 67679.313 67679.313 49.976748 49.976748 Loop time of 16.8496 on 1 procs for 1000 steps with 4000 atoms Performance: 5.128 ns/day, 4.680 hours/ns, 59.348 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.462 | 16.462 | 16.462 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07938 | 0.07938 | 0.07938 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28721 | 0.28721 | 0.28721 | 0.0 | 1.70 Other | | 0.02064 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376068 ave 376068 max 376068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376068 Ave neighs/atom = 94.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.5569959859, Press = 3.97282646088882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15372.367 -15372.367 -15534.194 -15534.194 313.06615 313.06615 67679.313 67679.313 49.976748 49.976748 20000 -15366.049 -15366.049 -15527.897 -15527.897 313.10475 313.10475 67733.933 67733.933 -855.89443 -855.89443 Loop time of 15.9374 on 1 procs for 1000 steps with 4000 atoms Performance: 5.421 ns/day, 4.427 hours/ns, 62.745 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.464 | 15.464 | 15.464 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099459 | 0.099459 | 0.099459 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35412 | 0.35412 | 0.35412 | 0.0 | 2.22 Other | | 0.01971 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375346 ave 375346 max 375346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375346 Ave neighs/atom = 93.8365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.672618915486, Press = 2.17558985969135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15366.049 -15366.049 -15527.897 -15527.897 313.10475 313.10475 67733.933 67733.933 -855.89443 -855.89443 21000 -15371.509 -15371.509 -15533.692 -15533.692 313.75273 313.75273 67612.421 67612.421 2102.0524 2102.0524 Loop time of 16.7197 on 1 procs for 1000 steps with 4000 atoms Performance: 5.168 ns/day, 4.644 hours/ns, 59.810 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.341 | 16.341 | 16.341 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059633 | 0.059633 | 0.059633 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28445 | 0.28445 | 0.28445 | 0.0 | 1.70 Other | | 0.03464 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374800 ave 374800 max 374800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374800 Ave neighs/atom = 93.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.581212125825, Press = 1.48847134479987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15371.509 -15371.509 -15533.692 -15533.692 313.75273 313.75273 67612.421 67612.421 2102.0524 2102.0524 22000 -15366.139 -15366.139 -15530.442 -15530.442 317.8551 317.8551 67723.318 67723.318 -843.52246 -843.52246 Loop time of 12.6907 on 1 procs for 1000 steps with 4000 atoms Performance: 6.808 ns/day, 3.525 hours/ns, 78.798 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.388 | 12.388 | 12.388 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059343 | 0.059343 | 0.059343 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20317 | 0.20317 | 0.20317 | 0.0 | 1.60 Other | | 0.03977 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375712 ave 375712 max 375712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375712 Ave neighs/atom = 93.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.595616119857, Press = 1.83851920322894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15366.139 -15366.139 -15530.442 -15530.442 317.8551 317.8551 67723.318 67723.318 -843.52246 -843.52246 23000 -15373.285 -15373.285 -15534.42 -15534.42 311.72663 311.72663 67677.203 67677.203 90.133183 90.133183 Loop time of 12.6472 on 1 procs for 1000 steps with 4000 atoms Performance: 6.832 ns/day, 3.513 hours/ns, 79.069 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.345 | 12.345 | 12.345 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079385 | 0.079385 | 0.079385 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20303 | 0.20303 | 0.20303 | 0.0 | 1.61 Other | | 0.01983 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375536 ave 375536 max 375536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375536 Ave neighs/atom = 93.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.557973611703, Press = 2.08409829029493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15373.285 -15373.285 -15534.42 -15534.42 311.72663 311.72663 67677.203 67677.203 90.133183 90.133183 24000 -15372.701 -15372.701 -15533.73 -15533.73 311.52161 311.52161 67690.217 67690.217 -223.44248 -223.44248 Loop time of 12.6267 on 1 procs for 1000 steps with 4000 atoms Performance: 6.843 ns/day, 3.507 hours/ns, 79.198 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.265 | 12.265 | 12.265 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039467 | 0.039467 | 0.039467 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28278 | 0.28278 | 0.28278 | 0.0 | 2.24 Other | | 0.03987 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375046 ave 375046 max 375046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375046 Ave neighs/atom = 93.7615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.479299541551, Press = 0.388999682609765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15372.701 -15372.701 -15533.73 -15533.73 311.52161 311.52161 67690.217 67690.217 -223.44248 -223.44248 25000 -15369.251 -15369.251 -15532.949 -15532.949 316.6847 316.6847 67674.669 67674.669 246.02756 246.02756 Loop time of 12.1901 on 1 procs for 1000 steps with 4000 atoms Performance: 7.088 ns/day, 3.386 hours/ns, 82.034 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.867 | 11.867 | 11.867 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059413 | 0.059413 | 0.059413 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24391 | 0.24391 | 0.24391 | 0.0 | 2.00 Other | | 0.01971 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375582 ave 375582 max 375582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375582 Ave neighs/atom = 93.8955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.477008072156, Press = 1.51381886259541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15369.251 -15369.251 -15532.949 -15532.949 316.6847 316.6847 67674.669 67674.669 246.02756 246.02756 26000 -15367.52 -15367.52 -15531.356 -15531.356 316.95359 316.95359 67739.256 67739.256 -1308.9331 -1308.9331 Loop time of 14.1408 on 1 procs for 1000 steps with 4000 atoms Performance: 6.110 ns/day, 3.928 hours/ns, 70.717 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.722 | 13.722 | 13.722 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060133 | 0.060133 | 0.060133 | 0.0 | 0.43 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.33827 | 0.33827 | 0.33827 | 0.0 | 2.39 Other | | 0.01987 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375382 ave 375382 max 375382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375382 Ave neighs/atom = 93.8455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.421652027501, Press = 2.16006850913059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15367.52 -15367.52 -15531.356 -15531.356 316.95359 316.95359 67739.256 67739.256 -1308.9331 -1308.9331 27000 -15358.832 -15358.832 -15526.542 -15526.542 324.44722 324.44722 67647.312 67647.312 1745.0093 1745.0093 Loop time of 13.2959 on 1 procs for 1000 steps with 4000 atoms Performance: 6.498 ns/day, 3.693 hours/ns, 75.211 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.014 | 13.014 | 13.014 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039123 | 0.039123 | 0.039123 | 0.0 | 0.29 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.22334 | 0.22334 | 0.22334 | 0.0 | 1.68 Other | | 0.0198 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374404 ave 374404 max 374404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374404 Ave neighs/atom = 93.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.47775177566, Press = 1.11588491109526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15358.832 -15358.832 -15526.542 -15526.542 324.44722 324.44722 67647.312 67647.312 1745.0093 1745.0093 28000 -15368.704 -15368.704 -15533.96 -15533.96 319.69761 319.69761 67654.749 67654.749 819.01419 819.01419 Loop time of 13.2232 on 1 procs for 1000 steps with 4000 atoms Performance: 6.534 ns/day, 3.673 hours/ns, 75.624 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.871 | 12.871 | 12.871 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059169 | 0.059169 | 0.059169 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27306 | 0.27306 | 0.27306 | 0.0 | 2.06 Other | | 0.01974 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376656 ave 376656 max 376656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376656 Ave neighs/atom = 94.164 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.49171020298, Press = 1.50077405727949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15368.704 -15368.704 -15533.96 -15533.96 319.69761 319.69761 67654.749 67654.749 819.01419 819.01419 29000 -15369.699 -15369.699 -15532.197 -15532.197 314.36401 314.36401 67737.877 67737.877 -1388.9481 -1388.9481 Loop time of 13.0779 on 1 procs for 1000 steps with 4000 atoms Performance: 6.607 ns/day, 3.633 hours/ns, 76.465 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.795 | 12.795 | 12.795 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03977 | 0.03977 | 0.03977 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20354 | 0.20354 | 0.20354 | 0.0 | 1.56 Other | | 0.04001 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375608 ave 375608 max 375608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375608 Ave neighs/atom = 93.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.522567112138, Press = 0.353893169765764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15369.699 -15369.699 -15532.197 -15532.197 314.36401 314.36401 67737.877 67737.877 -1388.9481 -1388.9481 30000 -15373.851 -15373.851 -15535.259 -15535.259 312.25529 312.25529 67646.912 67646.912 741.29761 741.29761 Loop time of 11.8062 on 1 procs for 1000 steps with 4000 atoms Performance: 7.318 ns/day, 3.280 hours/ns, 84.701 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.523 | 11.523 | 11.523 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059265 | 0.059265 | 0.059265 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18406 | 0.18406 | 0.18406 | 0.0 | 1.56 Other | | 0.03967 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374940 ave 374940 max 374940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374940 Ave neighs/atom = 93.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.463689894761, Press = 1.83497784270316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15373.851 -15373.851 -15535.259 -15535.259 312.25529 312.25529 67646.912 67646.912 741.29761 741.29761 31000 -15366.977 -15366.977 -15527.105 -15527.105 309.77812 309.77812 67695.717 67695.717 47.746619 47.746619 Loop time of 13.4351 on 1 procs for 1000 steps with 4000 atoms Performance: 6.431 ns/day, 3.732 hours/ns, 74.432 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.133 | 13.133 | 13.133 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059256 | 0.059256 | 0.059256 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22352 | 0.22352 | 0.22352 | 0.0 | 1.66 Other | | 0.01969 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375796 ave 375796 max 375796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375796 Ave neighs/atom = 93.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.432799803204, Press = 1.57081949368005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15366.977 -15366.977 -15527.105 -15527.105 309.77812 309.77812 67695.717 67695.717 47.746619 47.746619 32000 -15374.727 -15374.727 -15535.904 -15535.904 311.80757 311.80757 67678.18 67678.18 -8.3419789 -8.3419789 Loop time of 11.6156 on 1 procs for 1000 steps with 4000 atoms Performance: 7.438 ns/day, 3.227 hours/ns, 86.091 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039473 | 0.039473 | 0.039473 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26587 | 0.26587 | 0.26587 | 0.0 | 2.29 Other | | 0.01993 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376210 ave 376210 max 376210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376210 Ave neighs/atom = 94.0525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.414622411645, Press = 0.512819988640023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15374.727 -15374.727 -15535.904 -15535.904 311.80757 311.80757 67678.18 67678.18 -8.3419789 -8.3419789 33000 -15372.133 -15372.133 -15531.437 -15531.437 308.1849 308.1849 67689.152 67689.152 13.877359 13.877359 Loop time of 12.9398 on 1 procs for 1000 steps with 4000 atoms Performance: 6.677 ns/day, 3.594 hours/ns, 77.281 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.627 | 12.627 | 12.627 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08004 | 0.08004 | 0.08004 | 0.0 | 0.62 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.1927 | 0.1927 | 0.1927 | 0.0 | 1.49 Other | | 0.03999 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374978 ave 374978 max 374978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374978 Ave neighs/atom = 93.7445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407086412046, Press = 0.395302579807679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15372.133 -15372.133 -15531.437 -15531.437 308.1849 308.1849 67689.152 67689.152 13.877359 13.877359 34000 -15370.984 -15370.984 -15530.091 -15530.091 307.8021 307.8021 67661.177 67661.177 940.91699 940.91699 Loop time of 14.9416 on 1 procs for 1000 steps with 4000 atoms Performance: 5.783 ns/day, 4.150 hours/ns, 66.927 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.477 | 14.477 | 14.477 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079927 | 0.079927 | 0.079927 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34503 | 0.34503 | 0.34503 | 0.0 | 2.31 Other | | 0.03997 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375322 ave 375322 max 375322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375322 Ave neighs/atom = 93.8305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423391308071, Press = 1.59470308878112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15370.984 -15370.984 -15530.091 -15530.091 307.8021 307.8021 67661.177 67661.177 940.91699 940.91699 35000 -15369.458 -15369.458 -15533.529 -15533.529 317.4063 317.4063 67701.545 67701.545 -520.38456 -520.38456 Loop time of 15.1632 on 1 procs for 1000 steps with 4000 atoms Performance: 5.698 ns/day, 4.212 hours/ns, 65.949 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.717 | 14.717 | 14.717 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040006 | 0.040006 | 0.040006 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36544 | 0.36544 | 0.36544 | 0.0 | 2.41 Other | | 0.04044 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376112 ave 376112 max 376112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376112 Ave neighs/atom = 94.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.453826171129, Press = 0.0342331905519463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15369.458 -15369.458 -15533.529 -15533.529 317.4063 317.4063 67701.545 67701.545 -520.38456 -520.38456 36000 -15363.387 -15363.387 -15531.433 -15531.433 325.09729 325.09729 67676.163 67676.163 399.88331 399.88331 Loop time of 14.8195 on 1 procs for 1000 steps with 4000 atoms Performance: 5.830 ns/day, 4.117 hours/ns, 67.479 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.499 | 14.499 | 14.499 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077757 | 0.077757 | 0.077757 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20326 | 0.20326 | 0.20326 | 0.0 | 1.37 Other | | 0.03989 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374714 ave 374714 max 374714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374714 Ave neighs/atom = 93.6785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.467077559649, Press = 0.899657047548289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15363.387 -15363.387 -15531.433 -15531.433 325.09729 325.09729 67676.163 67676.163 399.88331 399.88331 37000 -15370.843 -15370.843 -15533.368 -15533.368 314.41592 314.41592 67651.675 67651.675 970.10672 970.10672 Loop time of 17.5892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.912 ns/day, 4.886 hours/ns, 56.853 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.086 | 17.086 | 17.086 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067467 | 0.067467 | 0.067467 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37588 | 0.37588 | 0.37588 | 0.0 | 2.14 Other | | 0.05999 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375786 ave 375786 max 375786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375786 Ave neighs/atom = 93.9465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.508780732755, Press = 0.668622594654273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15370.843 -15370.843 -15533.368 -15533.368 314.41592 314.41592 67651.675 67651.675 970.10672 970.10672 38000 -15368.422 -15368.422 -15530.126 -15530.126 312.82853 312.82853 67773.141 67773.141 -2256.1147 -2256.1147 Loop time of 16.397 on 1 procs for 1000 steps with 4000 atoms Performance: 5.269 ns/day, 4.555 hours/ns, 60.987 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.014 | 16.014 | 16.014 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09921 | 0.09921 | 0.09921 | 0.0 | 0.61 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.24409 | 0.24409 | 0.24409 | 0.0 | 1.49 Other | | 0.03983 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375452 ave 375452 max 375452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375452 Ave neighs/atom = 93.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.476959057863, Press = 0.442674212103462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15368.422 -15368.422 -15530.126 -15530.126 312.82853 312.82853 67773.141 67773.141 -2256.1147 -2256.1147 39000 -15372.716 -15372.716 -15531.443 -15531.443 307.06856 307.06856 67662.451 67662.451 589.7652 589.7652 Loop time of 15.3478 on 1 procs for 1000 steps with 4000 atoms Performance: 5.629 ns/day, 4.263 hours/ns, 65.156 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.963 | 14.963 | 14.963 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099666 | 0.099666 | 0.099666 | 0.0 | 0.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26508 | 0.26508 | 0.26508 | 0.0 | 1.73 Other | | 0.01993 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374864 ave 374864 max 374864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374864 Ave neighs/atom = 93.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.436175570723, Press = 1.46187638245692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15372.716 -15372.716 -15531.443 -15531.443 307.06856 307.06856 67662.451 67662.451 589.7652 589.7652 40000 -15372.949 -15372.949 -15532.748 -15532.748 309.14215 309.14215 67639.641 67639.641 1358.5891 1358.5891 Loop time of 16.9329 on 1 procs for 1000 steps with 4000 atoms Performance: 5.102 ns/day, 4.704 hours/ns, 59.056 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.587 | 16.587 | 16.587 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079746 | 0.079746 | 0.079746 | 0.0 | 0.47 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24568 | 0.24568 | 0.24568 | 0.0 | 1.45 Other | | 0.0201 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376446 ave 376446 max 376446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376446 Ave neighs/atom = 94.1115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.404155450175, Press = 0.483002324524084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15372.949 -15372.949 -15532.748 -15532.748 309.14215 309.14215 67639.641 67639.641 1358.5891 1358.5891 41000 -15368.297 -15368.297 -15529.637 -15529.637 312.12361 312.12361 67790.618 67790.618 -2828.0393 -2828.0393 Loop time of 16.2046 on 1 procs for 1000 steps with 4000 atoms Performance: 5.332 ns/day, 4.501 hours/ns, 61.711 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.75 | 15.75 | 15.75 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14008 | 0.14008 | 0.14008 | 0.0 | 0.86 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2943 | 0.2943 | 0.2943 | 0.0 | 1.82 Other | | 0.02014 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376004 ave 376004 max 376004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376004 Ave neighs/atom = 94.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.392446963202, Press = -0.434844614173583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15368.297 -15368.297 -15529.637 -15529.637 312.12361 312.12361 67790.618 67790.618 -2828.0393 -2828.0393 42000 -15367.611 -15367.611 -15529.638 -15529.638 313.45349 313.45349 67699.964 67699.964 -249.33206 -249.33206 Loop time of 17.5915 on 1 procs for 1000 steps with 4000 atoms Performance: 4.911 ns/day, 4.887 hours/ns, 56.846 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.273 | 17.273 | 17.273 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06017 | 0.06017 | 0.06017 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23826 | 0.23826 | 0.23826 | 0.0 | 1.35 Other | | 0.02 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374408 ave 374408 max 374408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374408 Ave neighs/atom = 93.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.3877920443, Press = 1.61081623297189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15367.611 -15367.611 -15529.638 -15529.638 313.45349 313.45349 67699.964 67699.964 -249.33206 -249.33206 43000 -15372.627 -15372.627 -15534.354 -15534.354 312.87061 312.87061 67640.376 67640.376 1165.1256 1165.1256 Loop time of 14.1633 on 1 procs for 1000 steps with 4000 atoms Performance: 6.100 ns/day, 3.934 hours/ns, 70.605 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.857 | 13.857 | 13.857 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080093 | 0.080093 | 0.080093 | 0.0 | 0.57 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.20485 | 0.20485 | 0.20485 | 0.0 | 1.45 Other | | 0.02092 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375898 ave 375898 max 375898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375898 Ave neighs/atom = 93.9745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.361918307856, Press = 0.740817449699655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15372.627 -15372.627 -15534.354 -15534.354 312.87061 312.87061 67640.376 67640.376 1165.1256 1165.1256 44000 -15367.567 -15367.567 -15529.982 -15529.982 314.20315 314.20315 67683.958 67683.958 268.7926 268.7926 Loop time of 14.9093 on 1 procs for 1000 steps with 4000 atoms Performance: 5.795 ns/day, 4.141 hours/ns, 67.072 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.544 | 14.544 | 14.544 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059424 | 0.059424 | 0.059424 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28575 | 0.28575 | 0.28575 | 0.0 | 1.92 Other | | 0.02002 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375728 ave 375728 max 375728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375728 Ave neighs/atom = 93.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.33811203435, Press = 1.12097989183869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15367.567 -15367.567 -15529.982 -15529.982 314.20315 314.20315 67683.958 67683.958 268.7926 268.7926 45000 -15375.755 -15375.755 -15533.118 -15533.118 304.42931 304.42931 67648.173 67648.173 790.39131 790.39131 Loop time of 14.6464 on 1 procs for 1000 steps with 4000 atoms Performance: 5.899 ns/day, 4.068 hours/ns, 68.276 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.243 | 14.243 | 14.243 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099581 | 0.099581 | 0.099581 | 0.0 | 0.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.284 | 0.284 | 0.284 | 0.0 | 1.94 Other | | 0.01995 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375494 ave 375494 max 375494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375494 Ave neighs/atom = 93.8735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 67689.7331694794 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0