# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56700000166893*${_u_distance} variable latticeconst_converted equal 3.56700000166893*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56700000166893 Lattice spacing in x,y,z = 3.567 3.567 3.567 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.67 35.67 35.67) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000784159 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_652425777808_000-files/b'Fe3C_library_Liyanage_2014.meam' Fe C ./SM_652425777808_000-files/b'Fe3C_Liyanage_2014.meam' C mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45384.6853267038 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45384.6853267038*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45384.6853267038 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 44.3 | 44.3 | 44.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58636.218 -58636.218 -58960 -58960 313.15 313.15 45384.685 45384.685 7620.0959 7620.0959 1000 -58273.743 -58273.743 -58607.438 -58607.438 322.73716 322.73716 45827.227 45827.227 -2723.0797 -2723.0797 Loop time of 318.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.272 ns/day, 88.361 hours/ns, 3.144 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.87 | 316.87 | 316.87 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22122 | 0.22122 | 0.22122 | 0.0 | 0.07 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.86813 | 0.86813 | 0.86813 | 0.0 | 0.27 Other | | 0.1376 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760000 ave 760000 max 760000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.3 | 44.3 | 44.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58273.743 -58273.743 -58607.438 -58607.438 322.73716 322.73716 45827.227 45827.227 -2723.0797 -2723.0797 2000 -58309.024 -58309.024 -58631.772 -58631.772 312.1499 312.1499 45775.183 45775.183 34.82444 34.82444 Loop time of 321.016 on 1 procs for 1000 steps with 8000 atoms Performance: 0.269 ns/day, 89.171 hours/ns, 3.115 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.92 | 319.92 | 319.92 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.8853 | 0.8853 | 0.8853 | 0.0 | 0.28 Other | | 0.1071 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759709 ave 759709 max 759709 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51942e+06 ave 1.51942e+06 max 1.51942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519418 Ave neighs/atom = 189.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58309.024 -58309.024 -58631.772 -58631.772 312.1499 312.1499 45775.183 45775.183 34.82444 34.82444 3000 -58291.767 -58291.767 -58617.532 -58617.532 315.06781 315.06781 45781.726 45781.726 543.12394 543.12394 Loop time of 323.685 on 1 procs for 1000 steps with 8000 atoms Performance: 0.267 ns/day, 89.913 hours/ns, 3.089 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.29 | 322.29 | 322.29 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27206 | 0.27206 | 0.27206 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.9423 | 0.9423 | 0.9423 | 0.0 | 0.29 Other | | 0.1774 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759810 ave 759810 max 759810 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51962e+06 ave 1.51962e+06 max 1.51962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519620 Ave neighs/atom = 189.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58291.767 -58291.767 -58617.532 -58617.532 315.06781 315.06781 45781.726 45781.726 543.12394 543.12394 4000 -58299.326 -58299.326 -58621.021 -58621.021 311.13201 311.13201 45791.024 45791.024 -745.60037 -745.60037 Loop time of 324.146 on 1 procs for 1000 steps with 8000 atoms Performance: 0.267 ns/day, 90.041 hours/ns, 3.085 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.03 | 323.03 | 323.03 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21158 | 0.21158 | 0.21158 | 0.0 | 0.07 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.83191 | 0.83191 | 0.83191 | 0.0 | 0.26 Other | | 0.07683 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759760 ave 759760 max 759760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51952e+06 ave 1.51952e+06 max 1.51952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519520 Ave neighs/atom = 189.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58299.326 -58299.326 -58621.021 -58621.021 311.13201 311.13201 45791.024 45791.024 -745.60037 -745.60037 5000 -58299.824 -58299.824 -58625.65 -58625.65 315.12723 315.12723 45768.217 45768.217 1103.4761 1103.4761 Loop time of 322.332 on 1 procs for 1000 steps with 8000 atoms Performance: 0.268 ns/day, 89.537 hours/ns, 3.102 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.27 | 321.27 | 321.27 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30209 | 0.30209 | 0.30209 | 0.0 | 0.09 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.67083 | 0.67083 | 0.67083 | 0.0 | 0.21 Other | | 0.0931 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759686 ave 759686 max 759686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51937e+06 ave 1.51937e+06 max 1.51937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519372 Ave neighs/atom = 189.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.557126425049, Press = 79.6971537146558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58299.824 -58299.824 -58625.65 -58625.65 315.12723 315.12723 45768.217 45768.217 1103.4761 1103.4761 6000 -58293.117 -58293.117 -58618.011 -58618.011 314.22547 314.22547 45796.468 45796.468 -860.47692 -860.47692 Loop time of 324.454 on 1 procs for 1000 steps with 8000 atoms Performance: 0.266 ns/day, 90.126 hours/ns, 3.082 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.18 | 323.18 | 323.18 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21147 | 0.21147 | 0.21147 | 0.0 | 0.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.94916 | 0.94916 | 0.94916 | 0.0 | 0.29 Other | | 0.1172 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759749 ave 759749 max 759749 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5195e+06 ave 1.5195e+06 max 1.5195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519498 Ave neighs/atom = 189.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.690564619802, Press = -73.2376692400656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58293.117 -58293.117 -58618.011 -58618.011 314.22547 314.22547 45796.468 45796.468 -860.47692 -860.47692 7000 -58303.017 -58303.017 -58622.751 -58622.751 309.234 309.234 45801.885 45801.885 -1863.3655 -1863.3655 Loop time of 325.951 on 1 procs for 1000 steps with 8000 atoms Performance: 0.265 ns/day, 90.542 hours/ns, 3.068 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.58 | 324.58 | 324.58 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2607 | 0.2607 | 0.2607 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.9578 | 0.9578 | 0.9578 | 0.0 | 0.29 Other | | 0.1572 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759722 ave 759722 max 759722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51944e+06 ave 1.51944e+06 max 1.51944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519444 Ave neighs/atom = 189.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.077580678864, Press = 40.1810103091626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58303.017 -58303.017 -58622.751 -58622.751 309.234 309.234 45801.885 45801.885 -1863.3655 -1863.3655 8000 -58292.119 -58292.119 -58618.764 -58618.764 315.91874 315.91874 45753.468 45753.468 3029.7788 3029.7788 Loop time of 322.971 on 1 procs for 1000 steps with 8000 atoms Performance: 0.268 ns/day, 89.714 hours/ns, 3.096 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.84 | 321.84 | 321.84 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18133 | 0.18133 | 0.18133 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.90835 | 0.90835 | 0.90835 | 0.0 | 0.28 Other | | 0.03668 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759717 ave 759717 max 759717 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51943e+06 ave 1.51943e+06 max 1.51943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519434 Ave neighs/atom = 189.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.081936113458, Press = -11.9312018826675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58292.119 -58292.119 -58618.764 -58618.764 315.91874 315.91874 45753.468 45753.468 3029.7788 3029.7788 9000 -58301.8 -58301.8 -58621.582 -58621.582 309.28161 309.28161 45800.165 45800.165 -1739.0815 -1739.0815 Loop time of 323.422 on 1 procs for 1000 steps with 8000 atoms Performance: 0.267 ns/day, 89.839 hours/ns, 3.092 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.06 | 322.06 | 322.06 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31178 | 0.31178 | 0.31178 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.97878 | 0.97878 | 0.97878 | 0.0 | 0.30 Other | | 0.06716 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759690 ave 759690 max 759690 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51938e+06 ave 1.51938e+06 max 1.51938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519380 Ave neighs/atom = 189.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.05414077754, Press = -8.1003325931291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58301.8 -58301.8 -58621.582 -58621.582 309.28161 309.28161 45800.165 45800.165 -1739.0815 -1739.0815 10000 -58296.08 -58296.08 -58620.702 -58620.702 313.9625 313.9625 45776.009 45776.009 771.81246 771.81246 Loop time of 311.388 on 1 procs for 1000 steps with 8000 atoms Performance: 0.277 ns/day, 86.497 hours/ns, 3.211 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 310.34 | 310.34 | 310.34 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.05 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.79082 | 0.79082 | 0.79082 | 0.0 | 0.25 Other | | 0.09685 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759718 ave 759718 max 759718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51944e+06 ave 1.51944e+06 max 1.51944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519436 Ave neighs/atom = 189.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.144748394953, Press = 3.98631751349824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58296.08 -58296.08 -58620.702 -58620.702 313.9625 313.9625 45776.009 45776.009 771.81246 771.81246 11000 -58290.823 -58290.823 -58618.287 -58618.287 316.71049 316.71049 45784.174 45784.174 261.99883 261.99883 Loop time of 305.364 on 1 procs for 1000 steps with 8000 atoms Performance: 0.283 ns/day, 84.823 hours/ns, 3.275 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.25 | 304.25 | 304.25 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18055 | 0.18055 | 0.18055 | 0.0 | 0.06 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.815 | 0.815 | 0.815 | 0.0 | 0.27 Other | | 0.1169 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759704 ave 759704 max 759704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51941e+06 ave 1.51941e+06 max 1.51941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519408 Ave neighs/atom = 189.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.161110248146, Press = -7.6014857054419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58290.823 -58290.823 -58618.287 -58618.287 316.71049 316.71049 45784.174 45784.174 261.99883 261.99883 12000 -58299.216 -58299.216 -58621.836 -58621.836 312.02649 312.02649 45821.89 45821.89 -3766.9447 -3766.9447 Loop time of 300.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.288 ns/day, 83.478 hours/ns, 3.328 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.32 | 299.32 | 299.32 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16152 | 0.16152 | 0.16152 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.9286 | 0.9286 | 0.9286 | 0.0 | 0.31 Other | | 0.1072 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759699 ave 759699 max 759699 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5194e+06 ave 1.5194e+06 max 1.5194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519398 Ave neighs/atom = 189.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.348370906095, Press = 5.80635429167957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58299.216 -58299.216 -58621.836 -58621.836 312.02649 312.02649 45821.89 45821.89 -3766.9447 -3766.9447 13000 -58288.884 -58288.884 -58614.961 -58614.961 315.36982 315.36982 45739.45 45739.45 4810.7072 4810.7072 Loop time of 330.202 on 1 procs for 1000 steps with 8000 atoms Performance: 0.262 ns/day, 91.723 hours/ns, 3.028 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 328.82 | 328.82 | 328.82 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.05 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.0522 | 1.0522 | 1.0522 | 0.0 | 0.32 Other | | 0.1656 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759681 ave 759681 max 759681 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51936e+06 ave 1.51936e+06 max 1.51936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519362 Ave neighs/atom = 189.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.4600858143, Press = 1.44776538403726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58288.884 -58288.884 -58614.961 -58614.961 315.36982 315.36982 45739.45 45739.45 4810.7072 4810.7072 14000 -58294.48 -58294.48 -58621.49 -58621.49 316.27212 316.27212 45803.17 45803.17 -1829.6942 -1829.6942 Loop time of 347.514 on 1 procs for 1000 steps with 8000 atoms Performance: 0.249 ns/day, 96.532 hours/ns, 2.878 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 346.34 | 346.34 | 346.34 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3116 | 0.3116 | 0.3116 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.75877 | 0.75877 | 0.75877 | 0.0 | 0.22 Other | | 0.1072 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759734 ave 759734 max 759734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51947e+06 ave 1.51947e+06 max 1.51947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519468 Ave neighs/atom = 189.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.448225733736, Press = -7.20197539964547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58294.48 -58294.48 -58621.49 -58621.49 316.27212 316.27212 45803.17 45803.17 -1829.6942 -1829.6942 15000 -58299.382 -58299.382 -58625.215 -58625.215 315.13405 315.13405 45784.676 45784.676 -395.2791 -395.2791 Loop time of 346.936 on 1 procs for 1000 steps with 8000 atoms Performance: 0.249 ns/day, 96.371 hours/ns, 2.882 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 345.68 | 345.68 | 345.68 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24392 | 0.24392 | 0.24392 | 0.0 | 0.07 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.87359 | 0.87359 | 0.87359 | 0.0 | 0.25 Other | | 0.139 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759678 ave 759678 max 759678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51936e+06 ave 1.51936e+06 max 1.51936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519356 Ave neighs/atom = 189.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.399235827273, Press = 3.31165753677159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58299.382 -58299.382 -58625.215 -58625.215 315.13405 315.13405 45784.676 45784.676 -395.2791 -395.2791 16000 -58295.651 -58295.651 -58617.909 -58617.909 311.67629 311.67629 45769.277 45769.277 1736.3658 1736.3658 Loop time of 344.725 on 1 procs for 1000 steps with 8000 atoms Performance: 0.251 ns/day, 95.757 hours/ns, 2.901 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.33 | 343.33 | 343.33 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23884 | 0.23884 | 0.23884 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.95881 | 0.95881 | 0.95881 | 0.0 | 0.28 Other | | 0.1939 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759734 ave 759734 max 759734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51947e+06 ave 1.51947e+06 max 1.51947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519468 Ave neighs/atom = 189.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.333052035165, Press = -3.3648600406633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58295.651 -58295.651 -58617.909 -58617.909 311.67629 311.67629 45769.277 45769.277 1736.3658 1736.3658 17000 -58302.018 -58302.018 -58618.705 -58618.705 306.28792 306.28792 45818.321 45818.321 -3203.9914 -3203.9914 Loop time of 332.846 on 1 procs for 1000 steps with 8000 atoms Performance: 0.260 ns/day, 92.457 hours/ns, 3.004 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.5 | 331.5 | 331.5 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20283 | 0.20283 | 0.20283 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.98221 | 0.98221 | 0.98221 | 0.0 | 0.30 Other | | 0.1652 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759734 ave 759734 max 759734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51947e+06 ave 1.51947e+06 max 1.51947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519468 Ave neighs/atom = 189.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.329987644155, Press = -2.14194962604764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58302.018 -58302.018 -58618.705 -58618.705 306.28792 306.28792 45818.321 45818.321 -3203.9914 -3203.9914 18000 -58297.07 -58297.07 -58626.125 -58626.125 318.24919 318.24919 45735.75 45735.75 4242.125 4242.125 Loop time of 336.636 on 1 procs for 1000 steps with 8000 atoms Performance: 0.257 ns/day, 93.510 hours/ns, 2.971 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.17 | 335.17 | 335.17 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20399 | 0.20399 | 0.20399 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.1012 | 1.1012 | 1.1012 | 0.0 | 0.33 Other | | 0.1577 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759711 ave 759711 max 759711 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51942e+06 ave 1.51942e+06 max 1.51942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519422 Ave neighs/atom = 189.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.322797215742, Press = 6.46272043273654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58297.07 -58297.07 -58626.125 -58626.125 318.24919 318.24919 45735.75 45735.75 4242.125 4242.125 19000 -58293.695 -58293.695 -58618.863 -58618.863 314.49054 314.49054 45791.399 45791.399 -427.97993 -427.97993 Loop time of 333.639 on 1 procs for 1000 steps with 8000 atoms Performance: 0.259 ns/day, 92.678 hours/ns, 2.997 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.12 | 332.12 | 332.12 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28339 | 0.28339 | 0.28339 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.1197 | 1.1197 | 1.1197 | 0.0 | 0.34 Other | | 0.118 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759743 ave 759743 max 759743 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51949e+06 ave 1.51949e+06 max 1.51949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519486 Ave neighs/atom = 189.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.336207078769, Press = -6.44398163649073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58293.695 -58293.695 -58618.863 -58618.863 314.49054 314.49054 45791.399 45791.399 -427.97993 -427.97993 20000 -58295.372 -58295.372 -58620.541 -58620.541 314.49169 314.49169 45798.296 45798.296 -1332.6853 -1332.6853 Loop time of 328.654 on 1 procs for 1000 steps with 8000 atoms Performance: 0.263 ns/day, 91.293 hours/ns, 3.043 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 327.36 | 327.36 | 327.36 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26279 | 0.26279 | 0.26279 | 0.0 | 0.08 Output | 0.020112 | 0.020112 | 0.020112 | 0.0 | 0.01 Modify | 0.85994 | 0.85994 | 0.85994 | 0.0 | 0.26 Other | | 0.1479 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759722 ave 759722 max 759722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51944e+06 ave 1.51944e+06 max 1.51944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519444 Ave neighs/atom = 189.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.450585435218, Press = 1.73436538817024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58295.372 -58295.372 -58620.541 -58620.541 314.49169 314.49169 45798.296 45798.296 -1332.6853 -1332.6853 21000 -58295.495 -58295.495 -58620.035 -58620.035 313.88306 313.88306 45764.203 45764.203 2061.9943 2061.9943 Loop time of 314.443 on 1 procs for 1000 steps with 8000 atoms Performance: 0.275 ns/day, 87.345 hours/ns, 3.180 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.25 | 313.25 | 313.25 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13151 | 0.13151 | 0.13151 | 0.0 | 0.04 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.9864 | 0.9864 | 0.9864 | 0.0 | 0.31 Other | | 0.07745 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759699 ave 759699 max 759699 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5194e+06 ave 1.5194e+06 max 1.5194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519398 Ave neighs/atom = 189.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.450530893875, Press = -1.57298168189261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58295.495 -58295.495 -58620.035 -58620.035 313.88306 313.88306 45764.203 45764.203 2061.9943 2061.9943 22000 -58299.795 -58299.795 -58622.782 -58622.782 312.38064 312.38064 45809.383 45809.383 -2590.5102 -2590.5102 Loop time of 312.751 on 1 procs for 1000 steps with 8000 atoms Performance: 0.276 ns/day, 86.875 hours/ns, 3.197 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.65 | 311.65 | 311.65 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20214 | 0.20214 | 0.20214 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.75967 | 0.75967 | 0.75967 | 0.0 | 0.24 Other | | 0.1372 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759748 ave 759748 max 759748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5195e+06 ave 1.5195e+06 max 1.5195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519496 Ave neighs/atom = 189.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.521138414654, Press = -2.87903491391493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58299.795 -58299.795 -58622.782 -58622.782 312.38064 312.38064 45809.383 45809.383 -2590.5102 -2590.5102 23000 -58293.24 -58293.24 -58620.173 -58620.173 316.19751 316.19751 45756.435 45756.435 2739.6099 2739.6099 Loop time of 310.489 on 1 procs for 1000 steps with 8000 atoms Performance: 0.278 ns/day, 86.247 hours/ns, 3.221 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.26 | 309.26 | 309.26 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23098 | 0.23098 | 0.23098 | 0.0 | 0.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.96512 | 0.96512 | 0.96512 | 0.0 | 0.31 Other | | 0.03711 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759680 ave 759680 max 759680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51936e+06 ave 1.51936e+06 max 1.51936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519360 Ave neighs/atom = 189.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.541691428674, Press = 6.01162033478647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58293.24 -58293.24 -58620.173 -58620.173 316.19751 316.19751 45756.435 45756.435 2739.6099 2739.6099 24000 -58300.186 -58300.186 -58626.81 -58626.81 315.89876 315.89876 45771.933 45771.933 668.69322 668.69322 Loop time of 311.484 on 1 procs for 1000 steps with 8000 atoms Performance: 0.277 ns/day, 86.523 hours/ns, 3.210 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 310.21 | 310.21 | 310.21 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24257 | 0.24257 | 0.24257 | 0.0 | 0.08 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.88928 | 0.88928 | 0.88928 | 0.0 | 0.29 Other | | 0.1381 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759712 ave 759712 max 759712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51942e+06 ave 1.51942e+06 max 1.51942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519424 Ave neighs/atom = 189.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.50432339991, Press = -5.35210500124958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58300.186 -58300.186 -58626.81 -58626.81 315.89876 315.89876 45771.933 45771.933 668.69322 668.69322 25000 -58294.421 -58294.421 -58624.928 -58624.928 319.65402 319.65402 45805.138 45805.138 -2138.2132 -2138.2132 Loop time of 310.436 on 1 procs for 1000 steps with 8000 atoms Performance: 0.278 ns/day, 86.232 hours/ns, 3.221 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.24 | 309.24 | 309.24 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16267 | 0.16267 | 0.16267 | 0.0 | 0.05 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.8509 | 0.8509 | 0.8509 | 0.0 | 0.27 Other | | 0.178 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759703 ave 759703 max 759703 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51941e+06 ave 1.51941e+06 max 1.51941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519406 Ave neighs/atom = 189.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.516115131876, Press = 0.30940659548514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58294.421 -58294.421 -58624.928 -58624.928 319.65402 319.65402 45805.138 45805.138 -2138.2132 -2138.2132 26000 -58294.02 -58294.02 -58619.165 -58619.165 314.46864 314.46864 45764.24 45764.24 2259.9981 2259.9981 Loop time of 306.585 on 1 procs for 1000 steps with 8000 atoms Performance: 0.282 ns/day, 85.162 hours/ns, 3.262 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.42 | 305.42 | 305.42 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18202 | 0.18202 | 0.18202 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.88087 | 0.88087 | 0.88087 | 0.0 | 0.29 Other | | 0.0975 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759707 ave 759707 max 759707 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51941e+06 ave 1.51941e+06 max 1.51941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519414 Ave neighs/atom = 189.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.496990592052, Press = 0.187554129351136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58294.02 -58294.02 -58619.165 -58619.165 314.46864 314.46864 45764.24 45764.24 2259.9981 2259.9981 27000 -58299.35 -58299.35 -58623.63 -58623.63 313.63195 313.63195 45800.453 45800.453 -1828.0611 -1828.0611 Loop time of 307.706 on 1 procs for 1000 steps with 8000 atoms Performance: 0.281 ns/day, 85.474 hours/ns, 3.250 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.32 | 306.32 | 306.32 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27227 | 0.27227 | 0.27227 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 1.0309 | 1.0309 | 1.0309 | 0.0 | 0.34 Other | | 0.07738 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759763 ave 759763 max 759763 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519526 Ave neighs/atom = 189.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.493060457312, Press = -3.00152417547348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58299.35 -58299.35 -58623.63 -58623.63 313.63195 313.63195 45800.453 45800.453 -1828.0611 -1828.0611 28000 -58293.357 -58293.357 -58620.241 -58620.241 316.15032 316.15032 45791.272 45791.272 -464.4997 -464.4997 Loop time of 303.642 on 1 procs for 1000 steps with 8000 atoms Performance: 0.285 ns/day, 84.345 hours/ns, 3.293 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.32 | 302.32 | 302.32 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22715 | 0.22715 | 0.22715 | 0.0 | 0.07 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.99698 | 0.99698 | 0.99698 | 0.0 | 0.33 Other | | 0.09712 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759668 ave 759668 max 759668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51934e+06 ave 1.51934e+06 max 1.51934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519336 Ave neighs/atom = 189.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.434347318494, Press = 4.46166538818987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58293.357 -58293.357 -58620.241 -58620.241 316.15032 316.15032 45791.272 45791.272 -464.4997 -464.4997 29000 -58298.717 -58298.717 -58624.316 -58624.316 314.90697 314.90697 45740.457 45740.457 3989.8627 3989.8627 Loop time of 287.425 on 1 procs for 1000 steps with 8000 atoms Performance: 0.301 ns/day, 79.840 hours/ns, 3.479 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.18 | 286.18 | 286.18 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30216 | 0.30216 | 0.30216 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.88129 | 0.88129 | 0.88129 | 0.0 | 0.31 Other | | 0.06123 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759703 ave 759703 max 759703 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51941e+06 ave 1.51941e+06 max 1.51941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519406 Ave neighs/atom = 189.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426927481494, Press = -4.03083960593156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58298.717 -58298.717 -58624.316 -58624.316 314.90697 314.90697 45740.457 45740.457 3989.8627 3989.8627 30000 -58291.093 -58291.093 -58619.236 -58619.236 317.36792 317.36792 45811.698 45811.698 -2313.2197 -2313.2197 Loop time of 280.644 on 1 procs for 1000 steps with 8000 atoms Performance: 0.308 ns/day, 77.957 hours/ns, 3.563 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.66 | 279.66 | 279.66 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22155 | 0.22155 | 0.22155 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.66419 | 0.66419 | 0.66419 | 0.0 | 0.24 Other | | 0.09742 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759787 ave 759787 max 759787 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51957e+06 ave 1.51957e+06 max 1.51957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519574 Ave neighs/atom = 189.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426766286604, Press = -0.347529826157216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58291.093 -58291.093 -58619.236 -58619.236 317.36792 317.36792 45811.698 45811.698 -2313.2197 -2313.2197 31000 -58299.297 -58299.297 -58619.688 -58619.688 309.8695 309.8695 45767.586 45767.586 1759.669 1759.669 Loop time of 268.839 on 1 procs for 1000 steps with 8000 atoms Performance: 0.321 ns/day, 74.678 hours/ns, 3.720 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.68 | 267.68 | 267.68 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24211 | 0.24211 | 0.24211 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.80823 | 0.80823 | 0.80823 | 0.0 | 0.30 Other | | 0.1081 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759711 ave 759711 max 759711 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51942e+06 ave 1.51942e+06 max 1.51942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519422 Ave neighs/atom = 189.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.42437754099, Press = 1.25658035700643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58299.297 -58299.297 -58619.688 -58619.688 309.8695 309.8695 45767.586 45767.586 1759.669 1759.669 32000 -58297.627 -58297.627 -58622.176 -58622.176 313.89153 313.89153 45785.691 45785.691 -265.64314 -265.64314 Loop time of 252.289 on 1 procs for 1000 steps with 8000 atoms Performance: 0.342 ns/day, 70.080 hours/ns, 3.964 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.28 | 251.28 | 251.28 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15592 | 0.15592 | 0.15592 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.7221 | 0.7221 | 0.7221 | 0.0 | 0.29 Other | | 0.1277 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759720 ave 759720 max 759720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51944e+06 ave 1.51944e+06 max 1.51944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519440 Ave neighs/atom = 189.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.430755205362, Press = -2.39330868072594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58297.627 -58297.627 -58622.176 -58622.176 313.89153 313.89153 45785.691 45785.691 -265.64314 -265.64314 33000 -58296.298 -58296.298 -58622.292 -58622.292 315.28877 315.28877 45810.052 45810.052 -2624.4516 -2624.4516 Loop time of 268.812 on 1 procs for 1000 steps with 8000 atoms Performance: 0.321 ns/day, 74.670 hours/ns, 3.720 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.7 | 267.7 | 267.7 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20656 | 0.20656 | 0.20656 | 0.0 | 0.08 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.80325 | 0.80325 | 0.80325 | 0.0 | 0.30 Other | | 0.09917 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759705 ave 759705 max 759705 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51941e+06 ave 1.51941e+06 max 1.51941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519410 Ave neighs/atom = 189.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.376417167994, Press = 2.44551359090277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58296.298 -58296.298 -58622.292 -58622.292 315.28877 315.28877 45810.052 45810.052 -2624.4516 -2624.4516 34000 -58308.272 -58308.272 -58624.688 -58624.688 306.02523 306.02523 45726.299 45726.299 5071.2866 5071.2866 Loop time of 299.354 on 1 procs for 1000 steps with 8000 atoms Performance: 0.289 ns/day, 83.154 hours/ns, 3.341 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.15 | 298.15 | 298.15 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23219 | 0.23219 | 0.23219 | 0.0 | 0.08 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.85376 | 0.85376 | 0.85376 | 0.0 | 0.29 Other | | 0.1212 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759713 ave 759713 max 759713 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51943e+06 ave 1.51943e+06 max 1.51943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519426 Ave neighs/atom = 189.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.33688247098, Press = -0.336286505110193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58308.272 -58308.272 -58624.688 -58624.688 306.02523 306.02523 45726.299 45726.299 5071.2866 5071.2866 35000 -58293.87 -58293.87 -58620.291 -58620.291 315.70271 315.70271 45802.628 45802.628 -1773.1411 -1773.1411 Loop time of 301.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.878 hours/ns, 3.312 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.72 | 300.72 | 300.72 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19887 | 0.19887 | 0.19887 | 0.0 | 0.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.91874 | 0.91874 | 0.91874 | 0.0 | 0.30 Other | | 0.1214 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759782 ave 759782 max 759782 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51956e+06 ave 1.51956e+06 max 1.51956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519564 Ave neighs/atom = 189.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.308099859445, Press = -0.933173893268149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58293.87 -58293.87 -58620.291 -58620.291 315.70271 315.70271 45802.628 45802.628 -1773.1411 -1773.1411 36000 -58301.128 -58301.128 -58623.156 -58623.156 311.45345 311.45345 45779.021 45779.021 261.63396 261.63396 Loop time of 289.025 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.285 hours/ns, 3.460 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.99 | 287.99 | 287.99 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25395 | 0.25395 | 0.25395 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.70369 | 0.70369 | 0.70369 | 0.0 | 0.24 Other | | 0.08131 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759682 ave 759682 max 759682 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51936e+06 ave 1.51936e+06 max 1.51936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519364 Ave neighs/atom = 189.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.286942702349, Press = 0.985275703330724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58301.128 -58301.128 -58623.156 -58623.156 311.45345 311.45345 45779.021 45779.021 261.63396 261.63396 37000 -58291.896 -58291.896 -58619.783 -58619.783 317.11928 317.11928 45778.087 45778.087 714.81222 714.81222 Loop time of 286.106 on 1 procs for 1000 steps with 8000 atoms Performance: 0.302 ns/day, 79.474 hours/ns, 3.495 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.03 | 285.03 | 285.03 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20404 | 0.20404 | 0.20404 | 0.0 | 0.07 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.72582 | 0.72582 | 0.72582 | 0.0 | 0.25 Other | | 0.1429 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759690 ave 759690 max 759690 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51938e+06 ave 1.51938e+06 max 1.51938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519380 Ave neighs/atom = 189.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.286792397295, Press = -1.12999441077275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58291.896 -58291.896 -58619.783 -58619.783 317.11928 317.11928 45778.087 45778.087 714.81222 714.81222 38000 -58297.598 -58297.598 -58620.676 -58620.676 312.46892 312.46892 45812.106 45812.106 -2686.4128 -2686.4128 Loop time of 266.986 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.163 hours/ns, 3.746 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.9 | 265.9 | 265.9 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17791 | 0.17791 | 0.17791 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.82953 | 0.82953 | 0.82953 | 0.0 | 0.31 Other | | 0.07969 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759640 ave 759640 max 759640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51928e+06 ave 1.51928e+06 max 1.51928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519280 Ave neighs/atom = 189.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.281356807237, Press = 0.347691147912736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58297.598 -58297.598 -58620.676 -58620.676 312.46892 312.46892 45812.106 45812.106 -2686.4128 -2686.4128 39000 -58296.345 -58296.345 -58626.73 -58626.73 319.53655 319.53655 45737.51 45737.51 4077.2935 4077.2935 Loop time of 264.361 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.433 hours/ns, 3.783 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.44 | 263.44 | 263.44 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20821 | 0.20821 | 0.20821 | 0.0 | 0.08 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.62743 | 0.62743 | 0.62743 | 0.0 | 0.24 Other | | 0.08125 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759672 ave 759672 max 759672 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51934e+06 ave 1.51934e+06 max 1.51934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519344 Ave neighs/atom = 189.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.287069162875, Press = 1.69465164167783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58296.345 -58296.345 -58626.73 -58626.73 319.53655 319.53655 45737.51 45737.51 4077.2935 4077.2935 40000 -58297.933 -58297.933 -58624.524 -58624.524 315.86729 315.86729 45798.579 45798.579 -1693.7798 -1693.7798 Loop time of 265.633 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.787 hours/ns, 3.765 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.58 | 264.58 | 264.58 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2255 | 0.2255 | 0.2255 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.78853 | 0.78853 | 0.78853 | 0.0 | 0.30 Other | | 0.04124 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759767 ave 759767 max 759767 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519534 Ave neighs/atom = 189.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.269951809917, Press = -2.43641135460212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58297.933 -58297.933 -58624.524 -58624.524 315.86729 315.86729 45798.579 45798.579 -1693.7798 -1693.7798 41000 -58292.257 -58292.257 -58622.437 -58622.437 319.33769 319.33769 45796.884 45796.884 -1219.0932 -1219.0932 Loop time of 255.026 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.841 hours/ns, 3.921 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.14 | 254.14 | 254.14 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1521 | 0.1521 | 0.1521 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.65413 | 0.65413 | 0.65413 | 0.0 | 0.26 Other | | 0.08051 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759698 ave 759698 max 759698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5194e+06 ave 1.5194e+06 max 1.5194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519396 Ave neighs/atom = 189.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.264509898897, Press = 2.05495961440955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58292.257 -58292.257 -58622.437 -58622.437 319.33769 319.33769 45796.884 45796.884 -1219.0932 -1219.0932 42000 -58300.76 -58300.76 -58627.199 -58627.199 315.71974 315.71974 45757.71 45757.71 1933.1528 1933.1528 Loop time of 219.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.393 ns/day, 61.017 hours/ns, 4.552 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.89 | 218.89 | 218.89 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15442 | 0.15442 | 0.15442 | 0.0 | 0.07 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.53833 | 0.53833 | 0.53833 | 0.0 | 0.25 Other | | 0.08201 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759696 ave 759696 max 759696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51939e+06 ave 1.51939e+06 max 1.51939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519392 Ave neighs/atom = 189.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.259925916552, Press = -0.5981112268825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58300.76 -58300.76 -58627.199 -58627.199 315.71974 315.71974 45757.71 45757.71 1933.1528 1933.1528 43000 -58293.077 -58293.077 -58615.565 -58615.565 311.89795 311.89795 45811.033 45811.033 -2184.1745 -2184.1745 Loop time of 211.829 on 1 procs for 1000 steps with 8000 atoms Performance: 0.408 ns/day, 58.841 hours/ns, 4.721 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.89 | 210.89 | 210.89 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19011 | 0.19011 | 0.19011 | 0.0 | 0.09 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.67122 | 0.67122 | 0.67122 | 0.0 | 0.32 Other | | 0.0826 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759712 ave 759712 max 759712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51942e+06 ave 1.51942e+06 max 1.51942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519424 Ave neighs/atom = 189.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.268789654546, Press = -0.352690374914995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58293.077 -58293.077 -58615.565 -58615.565 311.89795 311.89795 45811.033 45811.033 -2184.1745 -2184.1745 44000 -58305.789 -58305.789 -58623.923 -58623.923 307.68749 307.68749 45766.304 45766.304 1404.5996 1404.5996 Loop time of 209.323 on 1 procs for 1000 steps with 8000 atoms Performance: 0.413 ns/day, 58.145 hours/ns, 4.777 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.62 | 208.62 | 208.62 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15583 | 0.15583 | 0.15583 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46861 | 0.46861 | 0.46861 | 0.0 | 0.22 Other | | 0.08235 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759621 ave 759621 max 759621 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519242 Ave neighs/atom = 189.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240274978486, Press = 1.33038242241695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58305.789 -58305.789 -58623.923 -58623.923 307.68749 307.68749 45766.304 45766.304 1404.5996 1404.5996 45000 -58297.745 -58297.745 -58620.99 -58620.99 312.63 312.63 45779.386 45779.386 488.601 488.601 Loop time of 210.332 on 1 procs for 1000 steps with 8000 atoms Performance: 0.411 ns/day, 58.426 hours/ns, 4.754 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.58 | 209.58 | 209.58 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.55923 | 0.55923 | 0.55923 | 0.0 | 0.27 Other | | 0.08215 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759693 ave 759693 max 759693 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51939e+06 ave 1.51939e+06 max 1.51939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519386 Ave neighs/atom = 189.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.217295630228, Press = -1.31609815016077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58297.745 -58297.745 -58620.99 -58620.99 312.63 312.63 45779.386 45779.386 488.601 488.601 46000 -58298.284 -58298.284 -58621.107 -58621.107 312.22266 312.22266 45814.439 45814.439 -2956.7545 -2956.7545 Loop time of 197.874 on 1 procs for 1000 steps with 8000 atoms Performance: 0.437 ns/day, 54.965 hours/ns, 5.054 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.09 | 197.09 | 197.09 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19445 | 0.19445 | 0.19445 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.50681 | 0.50681 | 0.50681 | 0.0 | 0.26 Other | | 0.08249 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759702 ave 759702 max 759702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5194e+06 ave 1.5194e+06 max 1.5194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519404 Ave neighs/atom = 189.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.197402794275, Press = 1.30963188698952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58298.284 -58298.284 -58621.107 -58621.107 312.22266 312.22266 45814.439 45814.439 -2956.7545 -2956.7545 47000 -58299.754 -58299.754 -58625.943 -58625.943 315.47744 315.47744 45731.837 45731.837 4577.7304 4577.7304 Loop time of 190.841 on 1 procs for 1000 steps with 8000 atoms Performance: 0.453 ns/day, 53.011 hours/ns, 5.240 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.1 | 190.1 | 190.1 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13449 | 0.13449 | 0.13449 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56872 | 0.56872 | 0.56872 | 0.0 | 0.30 Other | | 0.04248 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759632 ave 759632 max 759632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51926e+06 ave 1.51926e+06 max 1.51926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519264 Ave neighs/atom = 189.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.198434709555, Press = 0.83506192086453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58299.754 -58299.754 -58625.943 -58625.943 315.47744 315.47744 45731.837 45731.837 4577.7304 4577.7304 48000 -58298.949 -58298.949 -58619.872 -58619.872 310.38527 310.38527 45799.5 45799.5 -1472.9298 -1472.9298 Loop time of 196.848 on 1 procs for 1000 steps with 8000 atoms Performance: 0.439 ns/day, 54.680 hours/ns, 5.080 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.03 | 196.03 | 196.03 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14403 | 0.14403 | 0.14403 | 0.0 | 0.07 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.62977 | 0.62977 | 0.62977 | 0.0 | 0.32 Other | | 0.04213 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759752 ave 759752 max 759752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5195e+06 ave 1.5195e+06 max 1.5195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519504 Ave neighs/atom = 189.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.158756968935, Press = -0.758244768739786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58298.949 -58298.949 -58619.872 -58619.872 310.38527 310.38527 45799.5 45799.5 -1472.9298 -1472.9298 49000 -58301.125 -58301.125 -58620.795 -58620.795 309.17279 309.17279 45781.746 45781.746 -29.368972 -29.368972 Loop time of 197.985 on 1 procs for 1000 steps with 8000 atoms Performance: 0.436 ns/day, 54.996 hours/ns, 5.051 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.23 | 197.23 | 197.23 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18431 | 0.18431 | 0.18431 | 0.0 | 0.09 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.52419 | 0.52419 | 0.52419 | 0.0 | 0.26 Other | | 0.04316 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759670 ave 759670 max 759670 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51934e+06 ave 1.51934e+06 max 1.51934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519340 Ave neighs/atom = 189.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.154279224618, Press = 0.881980398646654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58301.125 -58301.125 -58620.795 -58620.795 309.17279 309.17279 45781.746 45781.746 -29.368972 -29.368972 50000 -58302.325 -58302.325 -58622.018 -58622.018 309.19531 309.19531 45768.512 45768.512 1259.7388 1259.7388 Loop time of 199.254 on 1 procs for 1000 steps with 8000 atoms Performance: 0.434 ns/day, 55.348 hours/ns, 5.019 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.39 | 198.39 | 198.39 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29634 | 0.29634 | 0.29634 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.48336 | 0.48336 | 0.48336 | 0.0 | 0.24 Other | | 0.0831 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759626 ave 759626 max 759626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51925e+06 ave 1.51925e+06 max 1.51925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519252 Ave neighs/atom = 189.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.140242788926, Press = -0.368373096105537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58302.325 -58302.325 -58622.018 -58622.018 309.19531 309.19531 45768.512 45768.512 1259.7388 1259.7388 51000 -58294.147 -58294.147 -58621.018 -58621.018 316.13762 316.13762 45808.674 45808.674 -2210.9445 -2210.9445 Loop time of 184.359 on 1 procs for 1000 steps with 8000 atoms Performance: 0.469 ns/day, 51.211 hours/ns, 5.424 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.83 | 183.83 | 183.83 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11595 | 0.11595 | 0.11595 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3685 | 0.3685 | 0.3685 | 0.0 | 0.20 Other | | 0.04245 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759651 ave 759651 max 759651 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5193e+06 ave 1.5193e+06 max 1.5193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519302 Ave neighs/atom = 189.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 45783.7197866587 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0