# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.032082714140415*${_u_distance} variable latticeconst_converted equal 4.032082714140415*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03208271414042 Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00049305 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_ErcolessiAdams_1994_Al__MO_324507536345_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65552.3549080547 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3549080547/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3549080547/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3549080547/(1*1*${_u_distance}) variable V0_metal equal 65552.3549080547/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65552.3549080547*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65552.3549080547 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 65552.355 65552.355 2805.9804 2805.9804 1000 -13087.735 -13087.735 -13269.309 -13269.309 351.26808 351.26808 66751.741 66751.741 -1325.7405 -1325.7405 Loop time of 31.4916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.744 ns/day, 8.748 hours/ns, 31.755 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.902 | 30.902 | 30.902 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.48 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.41829 | 0.41829 | 0.41829 | 0.0 | 1.33 Other | | 0.02005 | | | 0.06 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13087.735 -13087.735 -13269.309 -13269.309 351.26808 351.26808 66751.741 66751.741 -1325.7405 -1325.7405 2000 -13098.308 -13098.308 -13270.406 -13270.406 332.93693 332.93693 66609.427 66609.427 -0.38863768 -0.38863768 Loop time of 36.5824 on 1 procs for 1000 steps with 4000 atoms Performance: 2.362 ns/day, 10.162 hours/ns, 27.336 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.992 | 35.992 | 35.992 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060651 | 0.060651 | 0.060651 | 0.0 | 0.17 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.44903 | 0.44903 | 0.44903 | 0.0 | 1.23 Other | | 0.08031 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422404 ave 422404 max 422404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422404 Ave neighs/atom = 105.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13098.308 -13098.308 -13270.406 -13270.406 332.93693 332.93693 66609.427 66609.427 -0.38863768 -0.38863768 3000 -13095.847 -13095.847 -13269.136 -13269.136 335.23942 335.23942 66582.784 66582.784 199.24031 199.24031 Loop time of 37.672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.293 ns/day, 10.464 hours/ns, 26.545 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.148 | 37.148 | 37.148 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08214 | 0.08214 | 0.08214 | 0.0 | 0.22 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.40105 | 0.40105 | 0.40105 | 0.0 | 1.06 Other | | 0.04077 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424970 ave 424970 max 424970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424970 Ave neighs/atom = 106.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13095.847 -13095.847 -13269.136 -13269.136 335.23942 335.23942 66582.784 66582.784 199.24031 199.24031 4000 -13093.312 -13093.312 -13265.616 -13265.616 333.33277 333.33277 66671.595 66671.595 -585.19016 -585.19016 Loop time of 38.1045 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.585 hours/ns, 26.244 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.417 | 37.417 | 37.417 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16083 | 0.16083 | 0.16083 | 0.0 | 0.42 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.4194 | 0.4194 | 0.4194 | 0.0 | 1.10 Other | | 0.107 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426166 ave 426166 max 426166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426166 Ave neighs/atom = 106.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13093.312 -13093.312 -13265.616 -13265.616 333.33277 333.33277 66671.595 66671.595 -585.19016 -585.19016 5000 -13099.2 -13099.2 -13268.078 -13268.078 326.70637 326.70637 66588.527 66588.527 141.22786 141.22786 Loop time of 36.2107 on 1 procs for 1000 steps with 4000 atoms Performance: 2.386 ns/day, 10.059 hours/ns, 27.616 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.64 | 35.64 | 35.64 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081201 | 0.081201 | 0.081201 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4694 | 0.4694 | 0.4694 | 0.0 | 1.30 Other | | 0.02036 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423960 ave 423960 max 423960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423960 Ave neighs/atom = 105.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.756300972033, Press = 459.047877666937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13099.2 -13099.2 -13268.078 -13268.078 326.70637 326.70637 66588.527 66588.527 141.22786 141.22786 6000 -13092.646 -13092.646 -13267.533 -13267.533 338.33039 338.33039 66544.568 66544.568 853.97113 853.97113 Loop time of 36.0639 on 1 procs for 1000 steps with 4000 atoms Performance: 2.396 ns/day, 10.018 hours/ns, 27.729 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.457 | 35.457 | 35.457 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41517 | 0.41517 | 0.41517 | 0.0 | 1.15 Other | | 0.08035 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425690 ave 425690 max 425690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425690 Ave neighs/atom = 106.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898868905656, Press = 3.9682329368681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13092.646 -13092.646 -13267.533 -13267.533 338.33039 338.33039 66544.568 66544.568 853.97113 853.97113 7000 -13099.676 -13099.676 -13268.65 -13268.65 326.89229 326.89229 66730.434 66730.434 -1515.003 -1515.003 Loop time of 35.8098 on 1 procs for 1000 steps with 4000 atoms Performance: 2.413 ns/day, 9.947 hours/ns, 27.925 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.256 | 35.256 | 35.256 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060548 | 0.060548 | 0.060548 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45253 | 0.45253 | 0.45253 | 0.0 | 1.26 Other | | 0.0405 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426458 ave 426458 max 426458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426458 Ave neighs/atom = 106.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.002396474234, Press = 4.41200515235159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13099.676 -13099.676 -13268.65 -13268.65 326.89229 326.89229 66730.434 66730.434 -1515.003 -1515.003 8000 -13095.107 -13095.107 -13269.061 -13269.061 336.52469 336.52469 66548.878 66548.878 626.36737 626.36737 Loop time of 39.0333 on 1 procs for 1000 steps with 4000 atoms Performance: 2.213 ns/day, 10.843 hours/ns, 25.619 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.253 | 38.253 | 38.253 | 0.0 | 98.00 Neigh | 0.055035 | 0.055035 | 0.055035 | 0.0 | 0.14 Comm | 0.14158 | 0.14158 | 0.14158 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52333 | 0.52333 | 0.52333 | 0.0 | 1.34 Other | | 0.06017 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428438 ave 428438 max 428438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428438 Ave neighs/atom = 107.109 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.071067341703, Press = 19.9194850483311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13095.107 -13095.107 -13269.061 -13269.061 336.52469 336.52469 66548.878 66548.878 626.36737 626.36737 9000 -13099.717 -13099.717 -13269.743 -13269.743 328.92656 328.92656 66584.646 66584.646 261.70391 261.70391 Loop time of 35.7198 on 1 procs for 1000 steps with 4000 atoms Performance: 2.419 ns/day, 9.922 hours/ns, 27.996 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.065 | 35.065 | 35.065 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20103 | 0.20103 | 0.20103 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37373 | 0.37373 | 0.37373 | 0.0 | 1.05 Other | | 0.08033 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426474 ave 426474 max 426474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426474 Ave neighs/atom = 106.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.505872445261, Press = -0.607342407531192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13099.717 -13099.717 -13269.743 -13269.743 328.92656 328.92656 66584.646 66584.646 261.70391 261.70391 10000 -13095.149 -13095.149 -13270.19 -13270.19 338.62931 338.62931 66682.655 66682.655 -888.72879 -888.72879 Loop time of 34.4602 on 1 procs for 1000 steps with 4000 atoms Performance: 2.507 ns/day, 9.572 hours/ns, 29.019 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.923 | 33.923 | 33.923 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11135 | 0.11135 | 0.11135 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38473 | 0.38473 | 0.38473 | 0.0 | 1.12 Other | | 0.04068 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426094 ave 426094 max 426094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426094 Ave neighs/atom = 106.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.611385339333, Press = 6.34977498043624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13095.149 -13095.149 -13270.19 -13270.19 338.62931 338.62931 66682.655 66682.655 -888.72879 -888.72879 11000 -13090.07 -13090.07 -13266.025 -13266.025 340.39637 340.39637 66612.541 66612.541 289.61307 289.61307 Loop time of 36.1906 on 1 procs for 1000 steps with 4000 atoms Performance: 2.387 ns/day, 10.053 hours/ns, 27.632 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.608 | 35.608 | 35.608 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42086 | 0.42086 | 0.42086 | 0.0 | 1.16 Other | | 0.04049 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423974 ave 423974 max 423974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423974 Ave neighs/atom = 105.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.653360983966, Press = 7.23067548115984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13090.07 -13090.07 -13266.025 -13266.025 340.39637 340.39637 66612.541 66612.541 289.61307 289.61307 12000 -13097.978 -13097.978 -13267.022 -13267.022 327.02881 327.02881 66607.256 66607.256 139.07114 139.07114 Loop time of 35.9046 on 1 procs for 1000 steps with 4000 atoms Performance: 2.406 ns/day, 9.974 hours/ns, 27.852 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.159 | 35.159 | 35.159 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14085 | 0.14085 | 0.14085 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56435 | 0.56435 | 0.56435 | 0.0 | 1.57 Other | | 0.04051 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425648 ave 425648 max 425648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425648 Ave neighs/atom = 106.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929426548894, Press = -1.95143768046464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13097.978 -13097.978 -13267.022 -13267.022 327.02881 327.02881 66607.256 66607.256 139.07114 139.07114 13000 -13097.499 -13097.499 -13267.21 -13267.21 328.31743 328.31743 66729.498 66729.498 -1291.2916 -1291.2916 Loop time of 34.1933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.498 hours/ns, 29.246 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.572 | 33.572 | 33.572 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44041 | 0.44041 | 0.44041 | 0.0 | 1.29 Other | | 0.08032 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425638 ave 425638 max 425638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425638 Ave neighs/atom = 106.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.046554259661, Press = 6.17381655553322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13097.499 -13097.499 -13267.21 -13267.21 328.31743 328.31743 66729.498 66729.498 -1291.2916 -1291.2916 14000 -13095.22 -13095.22 -13268.368 -13268.368 334.96834 334.96834 66521.696 66521.696 1167.6381 1167.6381 Loop time of 32.875 on 1 procs for 1000 steps with 4000 atoms Performance: 2.628 ns/day, 9.132 hours/ns, 30.418 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.228 | 32.228 | 32.228 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10177 | 0.10177 | 0.10177 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48471 | 0.48471 | 0.48471 | 0.0 | 1.47 Other | | 0.06061 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423298 ave 423298 max 423298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423298 Ave neighs/atom = 105.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812472497857, Press = 3.01830438671131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13095.22 -13095.22 -13268.368 -13268.368 334.96834 334.96834 66521.696 66521.696 1167.6381 1167.6381 15000 -13099.196 -13099.196 -13269.857 -13269.857 330.15608 330.15608 66636.896 66636.896 -426.878 -426.878 Loop time of 31.5968 on 1 procs for 1000 steps with 4000 atoms Performance: 2.734 ns/day, 8.777 hours/ns, 31.649 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.998 | 30.998 | 30.998 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12082 | 0.12082 | 0.12082 | 0.0 | 0.38 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.43728 | 0.43728 | 0.43728 | 0.0 | 1.38 Other | | 0.04048 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427304 ave 427304 max 427304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427304 Ave neighs/atom = 106.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785000560686, Press = 0.649843754163353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13099.196 -13099.196 -13269.857 -13269.857 330.15608 330.15608 66636.896 66636.896 -426.878 -426.878 16000 -13089.476 -13089.476 -13266.388 -13266.388 342.2473 342.2473 66677.15 66677.15 -618.10312 -618.10312 Loop time of 31.8209 on 1 procs for 1000 steps with 4000 atoms Performance: 2.715 ns/day, 8.839 hours/ns, 31.426 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.196 | 31.196 | 31.196 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06121 | 0.06121 | 0.06121 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42334 | 0.42334 | 0.42334 | 0.0 | 1.33 Other | | 0.1405 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424382 ave 424382 max 424382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424382 Ave neighs/atom = 106.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.002545185334, Press = 2.96261593878733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13089.476 -13089.476 -13266.388 -13266.388 342.2473 342.2473 66677.15 66677.15 -618.10312 -618.10312 17000 -13097.56 -13097.56 -13268.677 -13268.677 331.03868 331.03868 66574.348 66574.348 463.00278 463.00278 Loop time of 29.9919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.881 ns/day, 8.331 hours/ns, 33.342 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.469 | 29.469 | 29.469 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060635 | 0.060635 | 0.060635 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40192 | 0.40192 | 0.40192 | 0.0 | 1.34 Other | | 0.06057 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424236 ave 424236 max 424236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424236 Ave neighs/atom = 106.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.069158403383, Press = 2.69303047748781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13097.56 -13097.56 -13268.677 -13268.677 331.03868 331.03868 66574.348 66574.348 463.00278 463.00278 18000 -13090.735 -13090.735 -13270.578 -13270.578 347.91944 347.91944 66671.151 66671.151 -626.99167 -626.99167 Loop time of 28.7315 on 1 procs for 1000 steps with 4000 atoms Performance: 3.007 ns/day, 7.981 hours/ns, 34.805 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.169 | 28.169 | 28.169 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36347 | 0.36347 | 0.36347 | 0.0 | 1.27 Other | | 0.08047 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426286 ave 426286 max 426286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426286 Ave neighs/atom = 106.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211864185344, Press = 0.832395330419718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13090.735 -13090.735 -13270.578 -13270.578 347.91944 347.91944 66671.151 66671.151 -626.99167 -626.99167 19000 -13096.115 -13096.115 -13266.486 -13266.486 329.5943 329.5943 66625.247 66625.247 -97.170082 -97.170082 Loop time of 32.31 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.975 hours/ns, 30.950 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.698 | 31.698 | 31.698 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20008 | 0.20008 | 0.20008 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3519 | 0.3519 | 0.3519 | 0.0 | 1.09 Other | | 0.0603 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423982 ave 423982 max 423982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423982 Ave neighs/atom = 105.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.219352223961, Press = 1.99539692422222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13096.115 -13096.115 -13266.486 -13266.486 329.5943 329.5943 66625.247 66625.247 -97.170082 -97.170082 20000 -13097.607 -13097.607 -13269.685 -13269.685 332.89756 332.89756 66585.595 66585.595 202.76265 202.76265 Loop time of 34.6014 on 1 procs for 1000 steps with 4000 atoms Performance: 2.497 ns/day, 9.611 hours/ns, 28.901 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.026 | 34.026 | 34.026 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041037 | 0.041037 | 0.041037 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4538 | 0.4538 | 0.4538 | 0.0 | 1.31 Other | | 0.08056 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424974 ave 424974 max 424974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424974 Ave neighs/atom = 106.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.271647166858, Press = 1.71932511107854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13097.607 -13097.607 -13269.685 -13269.685 332.89756 332.89756 66585.595 66585.595 202.76265 202.76265 21000 -13089.622 -13089.622 -13262.734 -13262.734 334.89767 334.89767 66690.854 66690.854 -392.2735 -392.2735 Loop time of 35.4824 on 1 procs for 1000 steps with 4000 atoms Performance: 2.435 ns/day, 9.856 hours/ns, 28.183 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.918 | 34.918 | 34.918 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42272 | 0.42272 | 0.42272 | 0.0 | 1.19 Other | | 0.02032 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425944 ave 425944 max 425944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425944 Ave neighs/atom = 106.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.351552544313, Press = -0.156173131143275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13089.622 -13089.622 -13262.734 -13262.734 334.89767 334.89767 66690.854 66690.854 -392.2735 -392.2735 22000 -13096.902 -13096.902 -13269.245 -13269.245 333.41011 333.41011 66637.207 66637.207 -228.10037 -228.10037 Loop time of 31.8922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.709 ns/day, 8.859 hours/ns, 31.356 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.295 | 31.295 | 31.295 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11151 | 0.11151 | 0.11151 | 0.0 | 0.35 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.43508 | 0.43508 | 0.43508 | 0.0 | 1.36 Other | | 0.05081 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424380 ave 424380 max 424380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424380 Ave neighs/atom = 106.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415831257856, Press = 3.31066219726845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13096.902 -13096.902 -13269.245 -13269.245 333.41011 333.41011 66637.207 66637.207 -228.10037 -228.10037 23000 -13092.821 -13092.821 -13266.968 -13266.968 336.89756 336.89756 66529.169 66529.169 1117.0313 1117.0313 Loop time of 29.6487 on 1 procs for 1000 steps with 4000 atoms Performance: 2.914 ns/day, 8.236 hours/ns, 33.728 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.193 | 29.193 | 29.193 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081358 | 0.081358 | 0.081358 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35364 | 0.35364 | 0.35364 | 0.0 | 1.19 Other | | 0.02048 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424908 ave 424908 max 424908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424908 Ave neighs/atom = 106.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.409020766706, Press = -0.0312950652538443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13092.821 -13092.821 -13266.968 -13266.968 336.89756 336.89756 66529.169 66529.169 1117.0313 1117.0313 24000 -13098.023 -13098.023 -13267.337 -13267.337 327.54965 327.54965 66677.014 66677.014 -650.48297 -650.48297 Loop time of 29.2819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.951 ns/day, 8.134 hours/ns, 34.151 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.755 | 28.755 | 28.755 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13168 | 0.13168 | 0.13168 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35457 | 0.35457 | 0.35457 | 0.0 | 1.21 Other | | 0.04072 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427208 ave 427208 max 427208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427208 Ave neighs/atom = 106.802 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.430423281854, Press = 0.441922080897914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13098.023 -13098.023 -13267.337 -13267.337 327.54965 327.54965 66677.014 66677.014 -650.48297 -650.48297 25000 -13095.136 -13095.136 -13268.692 -13268.692 335.7548 335.7548 66612.396 66612.396 33.616478 33.616478 Loop time of 29.9038 on 1 procs for 1000 steps with 4000 atoms Performance: 2.889 ns/day, 8.307 hours/ns, 33.441 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.439 | 29.439 | 29.439 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089164 | 0.089164 | 0.089164 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29517 | 0.29517 | 0.29517 | 0.0 | 0.99 Other | | 0.08085 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423998 ave 423998 max 423998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423998 Ave neighs/atom = 105.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.410721084929, Press = 1.5845008930652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13095.136 -13095.136 -13268.692 -13268.692 335.7548 335.7548 66612.396 66612.396 33.616478 33.616478 26000 -13099.56 -13099.56 -13269.477 -13269.477 328.71491 328.71491 66604.838 66604.838 47.048348 47.048348 Loop time of 34.2096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.526 ns/day, 9.503 hours/ns, 29.232 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.46 | 33.46 | 33.46 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14314 | 0.14314 | 0.14314 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.485 | 0.485 | 0.485 | 0.0 | 1.42 Other | | 0.1211 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425246 ave 425246 max 425246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425246 Ave neighs/atom = 106.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.344196804846, Press = 1.36723329585348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13099.56 -13099.56 -13269.477 -13269.477 328.71491 328.71491 66604.838 66604.838 47.048348 47.048348 27000 -13096.369 -13096.369 -13266.311 -13266.311 328.7652 328.7652 66629.57 66629.57 -25.993047 -25.993047 Loop time of 34.0404 on 1 procs for 1000 steps with 4000 atoms Performance: 2.538 ns/day, 9.456 hours/ns, 29.377 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.301 | 33.301 | 33.301 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061922 | 0.061922 | 0.061922 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.616 | 0.616 | 0.616 | 0.0 | 1.81 Other | | 0.06094 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425304 ave 425304 max 425304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425304 Ave neighs/atom = 106.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.294610012377, Press = 1.06738164336653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13096.369 -13096.369 -13266.311 -13266.311 328.7652 328.7652 66629.57 66629.57 -25.993047 -25.993047 28000 -13094.207 -13094.207 -13269.642 -13269.642 339.39063 339.39063 66646.934 66646.934 -446.77488 -446.77488 Loop time of 33.5428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.576 ns/day, 9.317 hours/ns, 29.813 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.048 | 33.048 | 33.048 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062304 | 0.062304 | 0.062304 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34211 | 0.34211 | 0.34211 | 0.0 | 1.02 Other | | 0.09075 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425080 ave 425080 max 425080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425080 Ave neighs/atom = 106.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.186188987727, Press = 0.888484539500767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13094.207 -13094.207 -13269.642 -13269.642 339.39063 339.39063 66646.934 66646.934 -446.77488 -446.77488 29000 -13097.618 -13097.618 -13269.306 -13269.306 332.14248 332.14248 66598.218 66598.218 100.02078 100.02078 Loop time of 34.3841 on 1 procs for 1000 steps with 4000 atoms Performance: 2.513 ns/day, 9.551 hours/ns, 29.083 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.887 | 33.887 | 33.887 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35468 | 0.35468 | 0.35468 | 0.0 | 1.03 Other | | 0.02067 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424646 ave 424646 max 424646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424646 Ave neighs/atom = 106.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182190315604, Press = 1.23716573328627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13097.618 -13097.618 -13269.306 -13269.306 332.14248 332.14248 66598.218 66598.218 100.02078 100.02078 30000 -13091.639 -13091.639 -13263.077 -13263.077 331.65788 331.65788 66670.114 66670.114 -340.38103 -340.38103 Loop time of 34.0127 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.448 hours/ns, 29.401 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.295 | 33.295 | 33.295 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.142 | 0.142 | 0.142 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4745 | 0.4745 | 0.4745 | 0.0 | 1.40 Other | | 0.101 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425670 ave 425670 max 425670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425670 Ave neighs/atom = 106.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.28248633919, Press = 0.423546701002726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13091.639 -13091.639 -13263.077 -13263.077 331.65788 331.65788 66670.114 66670.114 -340.38103 -340.38103 31000 -13094.671 -13094.671 -13267.698 -13267.698 334.73219 334.73219 66562.243 66562.243 612.35093 612.35093 Loop time of 33.1693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.605 ns/day, 9.214 hours/ns, 30.148 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.571 | 32.571 | 32.571 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10196 | 0.10196 | 0.10196 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43546 | 0.43546 | 0.43546 | 0.0 | 1.31 Other | | 0.06102 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423900 ave 423900 max 423900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423900 Ave neighs/atom = 105.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.323939859677, Press = 1.50411125243597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13094.671 -13094.671 -13267.698 -13267.698 334.73219 334.73219 66562.243 66562.243 612.35093 612.35093 32000 -13094.779 -13094.779 -13266.6 -13266.6 332.39912 332.39912 66604.568 66604.568 128.94016 128.94016 Loop time of 32.94 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.150 hours/ns, 30.358 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.38 | 32.38 | 32.38 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10204 | 0.10204 | 0.10204 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41767 | 0.41767 | 0.41767 | 0.0 | 1.27 Other | | 0.04073 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426664 ave 426664 max 426664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426664 Ave neighs/atom = 106.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.314330234233, Press = -1.19482237131109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13094.779 -13094.779 -13266.6 -13266.6 332.39912 332.39912 66604.568 66604.568 128.94016 128.94016 33000 -13096.701 -13096.701 -13269.048 -13269.048 333.41709 333.41709 66721.943 66721.943 -1255.9688 -1255.9688 Loop time of 33.2096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.602 ns/day, 9.225 hours/ns, 30.112 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.642 | 32.642 | 32.642 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10211 | 0.10211 | 0.10211 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42482 | 0.42482 | 0.42482 | 0.0 | 1.28 Other | | 0.04081 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425228 ave 425228 max 425228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425228 Ave neighs/atom = 106.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.348373097264, Press = 1.59330210669222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13096.701 -13096.701 -13269.048 -13269.048 333.41709 333.41709 66721.943 66721.943 -1255.9688 -1255.9688 34000 -13094.752 -13094.752 -13267.562 -13267.562 334.31273 334.31273 66543.644 66543.644 905.67388 905.67388 Loop time of 29.4294 on 1 procs for 1000 steps with 4000 atoms Performance: 2.936 ns/day, 8.175 hours/ns, 33.980 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.913 | 28.913 | 28.913 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091889 | 0.091889 | 0.091889 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35375 | 0.35375 | 0.35375 | 0.0 | 1.20 Other | | 0.07099 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423404 ave 423404 max 423404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423404 Ave neighs/atom = 105.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.376475590189, Press = 1.05251741355897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13094.752 -13094.752 -13267.562 -13267.562 334.31273 334.31273 66543.644 66543.644 905.67388 905.67388 35000 -13099.293 -13099.293 -13269.199 -13269.199 328.69317 328.69317 66633.084 66633.084 -281.89654 -281.89654 Loop time of 31.3331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.757 ns/day, 8.704 hours/ns, 31.915 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.747 | 30.747 | 30.747 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062072 | 0.062072 | 0.062072 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42323 | 0.42323 | 0.42323 | 0.0 | 1.35 Other | | 0.1011 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426668 ave 426668 max 426668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426668 Ave neighs/atom = 106.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.400756970822, Press = 0.116483907938028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13099.293 -13099.293 -13269.199 -13269.199 328.69317 328.69317 66633.084 66633.084 -281.89654 -281.89654 36000 -13092.353 -13092.353 -13265.303 -13265.303 334.58286 334.58286 66620.17 66620.17 181.08881 181.08881 Loop time of 30.7111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.813 ns/day, 8.531 hours/ns, 32.561 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.242 | 30.242 | 30.242 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081802 | 0.081802 | 0.081802 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32602 | 0.32602 | 0.32602 | 0.0 | 1.06 Other | | 0.061 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424676 ave 424676 max 424676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424676 Ave neighs/atom = 106.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.386784246519, Press = 1.04550947717371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13092.353 -13092.353 -13265.303 -13265.303 334.58286 334.58286 66620.17 66620.17 181.08881 181.08881 37000 -13094.711 -13094.711 -13269.009 -13269.009 337.19081 337.19081 66579.846 66579.846 421.13347 421.13347 Loop time of 30.4163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.841 ns/day, 8.449 hours/ns, 32.877 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.938 | 29.938 | 29.938 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10191 | 0.10191 | 0.10191 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33546 | 0.33546 | 0.33546 | 0.0 | 1.10 Other | | 0.04068 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425502 ave 425502 max 425502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425502 Ave neighs/atom = 106.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.43961313046, Press = -0.0838433056956214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13094.711 -13094.711 -13269.009 -13269.009 337.19081 337.19081 66579.846 66579.846 421.13347 421.13347 38000 -13094.54 -13094.54 -13268.814 -13268.814 337.14532 337.14532 66694.5 66694.5 -937.86542 -937.86542 Loop time of 29.7154 on 1 procs for 1000 steps with 4000 atoms Performance: 2.908 ns/day, 8.254 hours/ns, 33.653 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.22 | 29.22 | 29.22 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062138 | 0.062138 | 0.062138 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37253 | 0.37253 | 0.37253 | 0.0 | 1.25 Other | | 0.06062 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425950 ave 425950 max 425950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425950 Ave neighs/atom = 106.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.451680770974, Press = 0.538204834311432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13094.54 -13094.54 -13268.814 -13268.814 337.14532 337.14532 66694.5 66694.5 -937.86542 -937.86542 39000 -13096.806 -13096.806 -13270.244 -13270.244 335.52887 335.52887 66557.055 66557.055 609.09553 609.09553 Loop time of 28.6698 on 1 procs for 1000 steps with 4000 atoms Performance: 3.014 ns/day, 7.964 hours/ns, 34.880 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.152 | 28.152 | 28.152 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10234 | 0.10234 | 0.10234 | 0.0 | 0.36 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.39484 | 0.39484 | 0.39484 | 0.0 | 1.38 Other | | 0.0209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423606 ave 423606 max 423606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423606 Ave neighs/atom = 105.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.510030985789, Press = 1.35387905361773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13096.806 -13096.806 -13270.244 -13270.244 335.52887 335.52887 66557.055 66557.055 609.09553 609.09553 40000 -13094.954 -13094.954 -13266.362 -13266.362 331.60042 331.60042 66594.109 66594.109 383.87687 383.87687 Loop time of 27.3036 on 1 procs for 1000 steps with 4000 atoms Performance: 3.164 ns/day, 7.584 hours/ns, 36.625 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.774 | 26.774 | 26.774 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3731 | 0.3731 | 0.3731 | 0.0 | 1.37 Other | | 0.05454 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426188 ave 426188 max 426188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426188 Ave neighs/atom = 106.547 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.509585820059, Press = -0.475145546343946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13094.954 -13094.954 -13266.362 -13266.362 331.60042 331.60042 66594.109 66594.109 383.87687 383.87687 41000 -13098.434 -13098.434 -13270.942 -13270.942 333.73019 333.73019 66713.818 66713.818 -1444.0652 -1444.0652 Loop time of 26.0482 on 1 procs for 1000 steps with 4000 atoms Performance: 3.317 ns/day, 7.236 hours/ns, 38.390 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.571 | 25.571 | 25.571 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091922 | 0.091922 | 0.091922 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30466 | 0.30466 | 0.30466 | 0.0 | 1.17 Other | | 0.0807 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426000 ave 426000 max 426000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426000 Ave neighs/atom = 106.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444398653698, Press = 0.564527733619436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13098.434 -13098.434 -13270.942 -13270.942 333.73019 333.73019 66713.818 66713.818 -1444.0652 -1444.0652 42000 -13093.381 -13093.381 -13268.221 -13268.221 338.2386 338.2386 66515.006 66515.006 1208.6665 1208.6665 Loop time of 24.4741 on 1 procs for 1000 steps with 4000 atoms Performance: 3.530 ns/day, 6.798 hours/ns, 40.859 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.038 | 24.038 | 24.038 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31228 | 0.31228 | 0.31228 | 0.0 | 1.28 Other | | 0.0209 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423220 ave 423220 max 423220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423220 Ave neighs/atom = 105.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.426835820192, Press = 2.2123150512217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13093.381 -13093.381 -13268.221 -13268.221 338.2386 338.2386 66515.006 66515.006 1208.6665 1208.6665 43000 -13098.37 -13098.37 -13270.998 -13270.998 333.95915 333.95915 66611.251 66611.251 -207.20029 -207.20029 Loop time of 24.9646 on 1 procs for 1000 steps with 4000 atoms Performance: 3.461 ns/day, 6.935 hours/ns, 40.057 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.526 | 24.526 | 24.526 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27537 | 0.27537 | 0.27537 | 0.0 | 1.10 Other | | 0.06097 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427276 ave 427276 max 427276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427276 Ave neighs/atom = 106.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.359008178661, Press = -0.654965780566164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13098.37 -13098.37 -13270.998 -13270.998 333.95915 333.95915 66611.251 66611.251 -207.20029 -207.20029 44000 -13096.661 -13096.661 -13269.815 -13269.815 334.97893 334.97893 66662.849 66662.849 -713.90863 -713.90863 Loop time of 26.5591 on 1 procs for 1000 steps with 4000 atoms Performance: 3.253 ns/day, 7.378 hours/ns, 37.652 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.052 | 26.052 | 26.052 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1346 | 0.1346 | 0.1346 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3319 | 0.3319 | 0.3319 | 0.0 | 1.25 Other | | 0.04077 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425348 ave 425348 max 425348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425348 Ave neighs/atom = 106.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.347269819797, Press = 0.875101854970859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13096.661 -13096.661 -13269.815 -13269.815 334.97893 334.97893 66662.849 66662.849 -713.90863 -713.90863 45000 -13095.111 -13095.111 -13269.622 -13269.622 337.60337 337.60337 66576.152 66576.152 338.68523 338.68523 Loop time of 26.0665 on 1 procs for 1000 steps with 4000 atoms Performance: 3.315 ns/day, 7.241 hours/ns, 38.363 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.551 | 25.551 | 25.551 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081444 | 0.081444 | 0.081444 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41334 | 0.41334 | 0.41334 | 0.0 | 1.59 Other | | 0.02087 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424124 ave 424124 max 424124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424124 Ave neighs/atom = 106.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.313083921231, Press = 0.770747296022654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13095.111 -13095.111 -13269.622 -13269.622 337.60337 337.60337 66576.152 66576.152 338.68523 338.68523 46000 -13100.289 -13100.289 -13270.512 -13270.512 329.30781 329.30781 66625.87 66625.87 -192.55221 -192.55221 Loop time of 23.8956 on 1 procs for 1000 steps with 4000 atoms Performance: 3.616 ns/day, 6.638 hours/ns, 41.849 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.459 | 23.459 | 23.459 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0632 | 0.0632 | 0.0632 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31295 | 0.31295 | 0.31295 | 0.0 | 1.31 Other | | 0.06079 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425966 ave 425966 max 425966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425966 Ave neighs/atom = 106.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.272165600321, Press = -0.208265343184415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13100.289 -13100.289 -13270.512 -13270.512 329.30781 329.30781 66625.87 66625.87 -192.55221 -192.55221 47000 -13093.602 -13093.602 -13264.274 -13264.274 330.17542 330.17542 66695.559 66695.559 -773.15294 -773.15294 Loop time of 27.0246 on 1 procs for 1000 steps with 4000 atoms Performance: 3.197 ns/day, 7.507 hours/ns, 37.003 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.649 | 26.649 | 26.649 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062191 | 0.062191 | 0.062191 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29253 | 0.29253 | 0.29253 | 0.0 | 1.08 Other | | 0.02063 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424990 ave 424990 max 424990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424990 Ave neighs/atom = 106.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.23631478612, Press = 1.47646923008221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13093.602 -13093.602 -13264.274 -13264.274 330.17542 330.17542 66695.559 66695.559 -773.15294 -773.15294 48000 -13100.073 -13100.073 -13271.059 -13271.059 330.78388 330.78388 66506.31 66506.31 1097.1739 1097.1739 Loop time of 25.4259 on 1 procs for 1000 steps with 4000 atoms Performance: 3.398 ns/day, 7.063 hours/ns, 39.330 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.909 | 24.909 | 24.909 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33318 | 0.33318 | 0.33318 | 0.0 | 1.31 Other | | 0.06091 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423614 ave 423614 max 423614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423614 Ave neighs/atom = 105.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203349397366, Press = 0.635633530200176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13100.073 -13100.073 -13271.059 -13271.059 330.78388 330.78388 66506.31 66506.31 1097.1739 1097.1739 49000 -13093.44 -13093.44 -13265.772 -13265.772 333.38825 333.38825 66632.081 66632.081 7.4126804 7.4126804 Loop time of 23.0523 on 1 procs for 1000 steps with 4000 atoms Performance: 3.748 ns/day, 6.403 hours/ns, 43.380 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.706 | 22.706 | 22.706 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062661 | 0.062661 | 0.062661 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24287 | 0.24287 | 0.24287 | 0.0 | 1.05 Other | | 0.04047 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427106 ave 427106 max 427106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427106 Ave neighs/atom = 106.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182423293696, Press = -0.256621735423506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13093.44 -13093.44 -13265.772 -13265.772 333.38825 333.38825 66632.081 66632.081 7.4126804 7.4126804 50000 -13101.965 -13101.965 -13268.061 -13268.061 321.32449 321.32449 66664.792 66664.792 -726.63792 -726.63792 Loop time of 24.5043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.526 ns/day, 6.807 hours/ns, 40.809 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.12 | 24.12 | 24.12 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071838 | 0.071838 | 0.071838 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29189 | 0.29189 | 0.29189 | 0.0 | 1.19 Other | | 0.02071 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425308 ave 425308 max 425308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425308 Ave neighs/atom = 106.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.136256119037, Press = 1.00434556253283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13101.965 -13101.965 -13268.061 -13268.061 321.32449 321.32449 66664.792 66664.792 -726.63792 -726.63792 51000 -13095.085 -13095.085 -13266.486 -13266.486 331.58639 331.58639 66503.417 66503.417 1358.969 1358.969 Loop time of 25.2382 on 1 procs for 1000 steps with 4000 atoms Performance: 3.423 ns/day, 7.011 hours/ns, 39.622 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.784 | 24.784 | 24.784 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29222 | 0.29222 | 0.29222 | 0.0 | 1.16 Other | | 0.04066 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424614 ave 424614 max 424614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424614 Ave neighs/atom = 106.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.115090228299, Press = 0.695413290083207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13095.085 -13095.085 -13266.486 -13266.486 331.58639 331.58639 66503.417 66503.417 1358.969 1358.969 52000 -13102.966 -13102.966 -13271.662 -13271.662 326.35327 326.35327 66663.274 66663.274 -847.54564 -847.54564 Loop time of 24.5119 on 1 procs for 1000 steps with 4000 atoms Performance: 3.525 ns/day, 6.809 hours/ns, 40.797 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.996 | 23.996 | 23.996 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082271 | 0.082271 | 0.082271 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37256 | 0.37256 | 0.37256 | 0.0 | 1.52 Other | | 0.06128 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427594 ave 427594 max 427594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427594 Ave neighs/atom = 106.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.079217443564, Press = -0.246125807836418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13102.966 -13102.966 -13271.662 -13271.662 326.35327 326.35327 66663.274 66663.274 -847.54564 -847.54564 53000 -13094.617 -13094.617 -13267.741 -13267.741 334.9203 334.9203 66612.912 66612.912 64.383099 64.383099 Loop time of 25.4852 on 1 procs for 1000 steps with 4000 atoms Performance: 3.390 ns/day, 7.079 hours/ns, 39.238 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.027 | 25.027 | 25.027 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061685 | 0.061685 | 0.061685 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37611 | 0.37611 | 0.37611 | 0.0 | 1.48 Other | | 0.02082 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424062 ave 424062 max 424062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424062 Ave neighs/atom = 106.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.060516426645, Press = 1.02439524387091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13094.617 -13094.617 -13267.741 -13267.741 334.9203 334.9203 66612.912 66612.912 64.383099 64.383099 54000 -13100.479 -13100.479 -13275 -13275 337.62274 337.62274 66539.996 66539.996 540.14555 540.14555 Loop time of 28.2651 on 1 procs for 1000 steps with 4000 atoms Performance: 3.057 ns/day, 7.851 hours/ns, 35.379 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.91 | 27.91 | 27.91 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062467 | 0.062467 | 0.062467 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27266 | 0.27266 | 0.27266 | 0.0 | 0.96 Other | | 0.0204 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425718 ave 425718 max 425718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425718 Ave neighs/atom = 106.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.055847724049, Press = 0.241190270229095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13100.479 -13100.479 -13275 -13275 337.62274 337.62274 66539.996 66539.996 540.14555 540.14555 55000 -13091.356 -13091.356 -13264.741 -13264.741 335.42405 335.42405 66680.531 66680.531 -680.93385 -680.93385 Loop time of 28.701 on 1 procs for 1000 steps with 4000 atoms Performance: 3.010 ns/day, 7.973 hours/ns, 34.842 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.211 | 28.211 | 28.211 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05139 | 0.05139 | 0.05139 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41855 | 0.41855 | 0.41855 | 0.0 | 1.46 Other | | 0.02038 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426530 ave 426530 max 426530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426530 Ave neighs/atom = 106.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 66615.3469938207 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0