# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.051526293158533*${_u_distance} variable latticeconst_converted equal 4.051526293158533*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05152629315853 Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5153 40.5153 40.5153) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00049901 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 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 66505.2583784393 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66505.2583784393/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66505.2583784393/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66505.2583784393/(1*1*${_u_distance}) variable V0_metal equal 66505.2583784393/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66505.2583784393*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66505.2583784393 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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 -13276.5 -13276.5 -13448.709 -13448.709 333.15 333.15 66505.258 66505.258 2765.8302 2765.8302 1000 -13081.443 -13081.443 -13259.832 -13259.832 345.10677 345.10677 68014.483 68014.483 942.10309 942.10309 Loop time of 24.621 on 1 procs for 1000 steps with 4000 atoms Performance: 3.509 ns/day, 6.839 hours/ns, 40.616 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 | 24.104 | 24.104 | 24.104 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080239 | 0.080239 | 0.080239 | 0.0 | 0.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.39566 | 0.39566 | 0.39566 | 0.0 | 1.61 Other | | 0.04068 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13081.443 -13081.443 -13259.832 -13259.832 345.10677 345.10677 68014.483 68014.483 942.10309 942.10309 2000 -13100.263 -13100.263 -13273.154 -13273.154 334.46955 334.46955 67989.723 67989.723 -191.81747 -191.81747 Loop time of 26.6381 on 1 procs for 1000 steps with 4000 atoms Performance: 3.243 ns/day, 7.399 hours/ns, 37.540 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.102 | 26.102 | 26.102 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060158 | 0.060158 | 0.060158 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.37583 | 0.37583 | 0.37583 | 0.0 | 1.41 Other | | 0.1002 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536274 ave 536274 max 536274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536274 Ave neighs/atom = 134.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13100.263 -13100.263 -13273.154 -13273.154 334.46955 334.46955 67989.723 67989.723 -191.81747 -191.81747 3000 -13090.598 -13090.598 -13267.263 -13267.263 341.77025 341.77025 68089.224 68089.224 -838.20293 -838.20293 Loop time of 26.87 on 1 procs for 1000 steps with 4000 atoms Performance: 3.215 ns/day, 7.464 hours/ns, 37.216 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.252 | 26.252 | 26.252 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.45 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.43666 | 0.43666 | 0.43666 | 0.0 | 1.63 Other | | 0.06055 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536372 ave 536372 max 536372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536372 Ave neighs/atom = 134.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13090.598 -13090.598 -13267.263 -13267.263 341.77025 341.77025 68089.224 68089.224 -838.20293 -838.20293 4000 -13096.559 -13096.559 -13266.737 -13266.737 329.22085 329.22085 68064.619 68064.619 -548.95894 -548.95894 Loop time of 25.6479 on 1 procs for 1000 steps with 4000 atoms Performance: 3.369 ns/day, 7.124 hours/ns, 38.989 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.072 | 25.072 | 25.072 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.39 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.45581 | 0.45581 | 0.45581 | 0.0 | 1.78 Other | | 0.02031 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536166 ave 536166 max 536166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536166 Ave neighs/atom = 134.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13096.559 -13096.559 -13266.737 -13266.737 329.22085 329.22085 68064.619 68064.619 -548.95894 -548.95894 5000 -13092.213 -13092.213 -13264.892 -13264.892 334.05957 334.05957 68094.943 68094.943 -694.36305 -694.36305 Loop time of 26.1644 on 1 procs for 1000 steps with 4000 atoms Performance: 3.302 ns/day, 7.268 hours/ns, 38.220 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.657 | 25.657 | 25.657 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12034 | 0.12034 | 0.12034 | 0.0 | 0.46 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36709 | 0.36709 | 0.36709 | 0.0 | 1.40 Other | | 0.02013 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536346 ave 536346 max 536346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536346 Ave neighs/atom = 134.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.230945723229, Press = 22.724447133759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13092.213 -13092.213 -13264.892 -13264.892 334.05957 334.05957 68094.943 68094.943 -694.36305 -694.36305 6000 -13095.195 -13095.195 -13267.29 -13267.29 332.9299 332.9299 68055.019 68055.019 -469.94972 -469.94972 Loop time of 25.2842 on 1 procs for 1000 steps with 4000 atoms Performance: 3.417 ns/day, 7.023 hours/ns, 39.550 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.694 | 24.694 | 24.694 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41962 | 0.41962 | 0.41962 | 0.0 | 1.66 Other | | 0.02012 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536134 ave 536134 max 536134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536134 Ave neighs/atom = 134.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.739336567122, Press = 27.5157309757155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13095.195 -13095.195 -13267.29 -13267.29 332.9299 332.9299 68055.019 68055.019 -469.94972 -469.94972 7000 -13093.628 -13093.628 -13265.846 -13265.846 333.16797 333.16797 67980.7 67980.7 675.56304 675.56304 Loop time of 25.6793 on 1 procs for 1000 steps with 4000 atoms Performance: 3.365 ns/day, 7.133 hours/ns, 38.942 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.237 | 25.237 | 25.237 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13035 | 0.13035 | 0.13035 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29207 | 0.29207 | 0.29207 | 0.0 | 1.14 Other | | 0.02019 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536294 ave 536294 max 536294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536294 Ave neighs/atom = 134.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.274160250078, Press = 21.3192323028913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13093.628 -13093.628 -13265.846 -13265.846 333.16797 333.16797 67980.7 67980.7 675.56304 675.56304 8000 -13092.392 -13092.392 -13265.369 -13265.369 334.63571 334.63571 67922.27 67922.27 1457.1478 1457.1478 Loop time of 24.7635 on 1 procs for 1000 steps with 4000 atoms Performance: 3.489 ns/day, 6.879 hours/ns, 40.382 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.231 | 24.231 | 24.231 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1205 | 0.1205 | 0.1205 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39228 | 0.39228 | 0.39228 | 0.0 | 1.58 Other | | 0.02022 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536306 ave 536306 max 536306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536306 Ave neighs/atom = 134.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.986096903357, Press = 10.6010469895519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13092.392 -13092.392 -13265.369 -13265.369 334.63571 334.63571 67922.27 67922.27 1457.1478 1457.1478 9000 -13095.124 -13095.124 -13267.704 -13267.704 333.8667 333.8667 67958.3 67958.3 741.25218 741.25218 Loop time of 25.2547 on 1 procs for 1000 steps with 4000 atoms Performance: 3.421 ns/day, 7.015 hours/ns, 39.597 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.659 | 24.659 | 24.659 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067995 | 0.067995 | 0.067995 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.46744 | 0.46744 | 0.46744 | 0.0 | 1.85 Other | | 0.06058 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536450 ave 536450 max 536450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536450 Ave neighs/atom = 134.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.742204292192, Press = 0.646436256434228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13095.124 -13095.124 -13267.704 -13267.704 333.8667 333.8667 67958.3 67958.3 741.25218 741.25218 10000 -13090.106 -13090.106 -13263.429 -13263.429 335.30554 335.30554 68035.839 68035.839 238.42939 238.42939 Loop time of 25.2812 on 1 procs for 1000 steps with 4000 atoms Performance: 3.418 ns/day, 7.023 hours/ns, 39.555 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.644 | 24.644 | 24.644 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076035 | 0.076035 | 0.076035 | 0.0 | 0.30 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.54074 | 0.54074 | 0.54074 | 0.0 | 2.14 Other | | 0.02018 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536354 ave 536354 max 536354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536354 Ave neighs/atom = 134.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.597217781962, Press = -1.09052576915489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13090.106 -13090.106 -13263.429 -13263.429 335.30554 335.30554 68035.839 68035.839 238.42939 238.42939 11000 -13096.72 -13096.72 -13267.35 -13267.35 330.09568 330.09568 68028.591 68028.591 -139.41481 -139.41481 Loop time of 25.4914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.389 ns/day, 7.081 hours/ns, 39.229 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.018 | 25.018 | 25.018 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040468 | 0.040468 | 0.040468 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35203 | 0.35203 | 0.35203 | 0.0 | 1.38 Other | | 0.0806 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536230 ave 536230 max 536230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536230 Ave neighs/atom = 134.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.050266409436, Press = -0.960751723200862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13096.72 -13096.72 -13267.35 -13267.35 330.09568 330.09568 68028.591 68028.591 -139.41481 -139.41481 12000 -13092.581 -13092.581 -13265.62 -13265.62 334.75702 334.75702 68049.645 68049.645 -150.87471 -150.87471 Loop time of 24.1545 on 1 procs for 1000 steps with 4000 atoms Performance: 3.577 ns/day, 6.710 hours/ns, 41.400 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.761 | 23.761 | 23.761 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061396 | 0.061396 | 0.061396 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29132 | 0.29132 | 0.29132 | 0.0 | 1.21 Other | | 0.04028 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536202 ave 536202 max 536202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536202 Ave neighs/atom = 134.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146417194024, Press = -0.209040923451769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13092.581 -13092.581 -13265.62 -13265.62 334.75702 334.75702 68049.645 68049.645 -150.87471 -150.87471 13000 -13096.793 -13096.793 -13267.782 -13267.782 330.79102 330.79102 68050.354 68050.354 -476.88541 -476.88541 Loop time of 25.9709 on 1 procs for 1000 steps with 4000 atoms Performance: 3.327 ns/day, 7.214 hours/ns, 38.505 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.428 | 25.428 | 25.428 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39231 | 0.39231 | 0.39231 | 0.0 | 1.51 Other | | 0.04032 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536288 ave 536288 max 536288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536288 Ave neighs/atom = 134.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140632058326, Press = -0.307178062644871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13096.793 -13096.793 -13267.782 -13267.782 330.79102 330.79102 68050.354 68050.354 -476.88541 -476.88541 14000 -13093.156 -13093.156 -13262.659 -13262.659 327.91562 327.91562 68104.608 68104.608 -680.71367 -680.71367 Loop time of 27.7709 on 1 procs for 1000 steps with 4000 atoms Performance: 3.111 ns/day, 7.714 hours/ns, 36.009 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.076 | 27.076 | 27.076 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20128 | 0.20128 | 0.20128 | 0.0 | 0.72 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47281 | 0.47281 | 0.47281 | 0.0 | 1.70 Other | | 0.02045 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536310 ave 536310 max 536310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536310 Ave neighs/atom = 134.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929599317197, Press = -1.30857311157295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13093.156 -13093.156 -13262.659 -13262.659 327.91562 327.91562 68104.608 68104.608 -680.71367 -680.71367 15000 -13095.835 -13095.835 -13267.665 -13267.665 332.41675 332.41675 68089.064 68089.064 -959.88299 -959.88299 Loop time of 29.0958 on 1 procs for 1000 steps with 4000 atoms Performance: 2.970 ns/day, 8.082 hours/ns, 34.369 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.609 | 28.609 | 28.609 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060393 | 0.060393 | 0.060393 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36553 | 0.36553 | 0.36553 | 0.0 | 1.26 Other | | 0.06044 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536212 ave 536212 max 536212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536212 Ave neighs/atom = 134.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.966769696094, Press = 0.42520912523162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13095.835 -13095.835 -13267.665 -13267.665 332.41675 332.41675 68089.064 68089.064 -959.88299 -959.88299 16000 -13093.963 -13093.963 -13266.864 -13266.864 334.48992 334.48992 68140.646 68140.646 -1525.7761 -1525.7761 Loop time of 27.1826 on 1 procs for 1000 steps with 4000 atoms Performance: 3.179 ns/day, 7.551 hours/ns, 36.788 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.722 | 26.722 | 26.722 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081208 | 0.081208 | 0.081208 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33929 | 0.33929 | 0.33929 | 0.0 | 1.25 Other | | 0.04053 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536160 ave 536160 max 536160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536160 Ave neighs/atom = 134.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.102534136079, Press = 1.91099803217207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13093.963 -13093.963 -13266.864 -13266.864 334.48992 334.48992 68140.646 68140.646 -1525.7761 -1525.7761 17000 -13090.408 -13090.408 -13262.612 -13262.612 333.14122 333.14122 68112.519 68112.519 -725.31756 -725.31756 Loop time of 25.7797 on 1 procs for 1000 steps with 4000 atoms Performance: 3.351 ns/day, 7.161 hours/ns, 38.790 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.316 | 25.316 | 25.316 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080486 | 0.080486 | 0.080486 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36212 | 0.36212 | 0.36212 | 0.0 | 1.40 Other | | 0.02067 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536130 ave 536130 max 536130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536130 Ave neighs/atom = 134.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.090100038302, Press = 3.58718510476698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13090.408 -13090.408 -13262.612 -13262.612 333.14122 333.14122 68112.519 68112.519 -725.31756 -725.31756 18000 -13093.195 -13093.195 -13266.646 -13266.646 335.55376 335.55376 68031.278 68031.278 -57.615392 -57.615392 Loop time of 28.3993 on 1 procs for 1000 steps with 4000 atoms Performance: 3.042 ns/day, 7.889 hours/ns, 35.212 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.848 | 27.848 | 27.848 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080188 | 0.080188 | 0.080188 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45051 | 0.45051 | 0.45051 | 0.0 | 1.59 Other | | 0.02039 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536192 ave 536192 max 536192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536192 Ave neighs/atom = 134.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149725273297, Press = 1.74471156058224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13093.195 -13093.195 -13266.646 -13266.646 335.55376 335.55376 68031.278 68031.278 -57.615392 -57.615392 19000 -13094.195 -13094.195 -13266.26 -13266.26 332.86958 332.86958 68024.186 68024.186 -5.6667677 -5.6667677 Loop time of 27.5386 on 1 procs for 1000 steps with 4000 atoms Performance: 3.137 ns/day, 7.650 hours/ns, 36.313 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.005 | 27.005 | 27.005 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080014 | 0.080014 | 0.080014 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4028 | 0.4028 | 0.4028 | 0.0 | 1.46 Other | | 0.05048 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536330 ave 536330 max 536330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536330 Ave neighs/atom = 134.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.118835421285, Press = 1.76493909026788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13094.195 -13094.195 -13266.26 -13266.26 332.86958 332.86958 68024.186 68024.186 -5.6667677 -5.6667677 20000 -13087.38 -13087.38 -13263.418 -13263.418 340.55725 340.55725 68053.024 68053.024 -6.5949691 -6.5949691 Loop time of 27.3747 on 1 procs for 1000 steps with 4000 atoms Performance: 3.156 ns/day, 7.604 hours/ns, 36.530 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.839 | 26.839 | 26.839 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12056 | 0.12056 | 0.12056 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39471 | 0.39471 | 0.39471 | 0.0 | 1.44 Other | | 0.02077 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536284 ave 536284 max 536284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536284 Ave neighs/atom = 134.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.179655522644, Press = 0.323440700742192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13087.38 -13087.38 -13263.418 -13263.418 340.55725 340.55725 68053.024 68053.024 -6.5949691 -6.5949691 21000 -13095.238 -13095.238 -13269.506 -13269.506 337.13408 337.13408 68010.688 68010.688 -87.215014 -87.215014 Loop time of 28.4198 on 1 procs for 1000 steps with 4000 atoms Performance: 3.040 ns/day, 7.894 hours/ns, 35.187 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.797 | 27.797 | 27.797 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1207 | 0.1207 | 0.1207 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42114 | 0.42114 | 0.42114 | 0.0 | 1.48 Other | | 0.08089 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536328 ave 536328 max 536328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536328 Ave neighs/atom = 134.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.303438272965, Press = 0.447837702853726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13095.238 -13095.238 -13269.506 -13269.506 337.13408 337.13408 68010.688 68010.688 -87.215014 -87.215014 22000 -13086.214 -13086.214 -13263.038 -13263.038 342.07925 342.07925 67978.251 67978.251 1086.263 1086.263 Loop time of 28.3491 on 1 procs for 1000 steps with 4000 atoms Performance: 3.048 ns/day, 7.875 hours/ns, 35.275 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.894 | 27.894 | 27.894 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14081 | 0.14081 | 0.14081 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29347 | 0.29347 | 0.29347 | 0.0 | 1.04 Other | | 0.02056 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536282 ave 536282 max 536282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536282 Ave neighs/atom = 134.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.38019156829, Press = 1.05937522339504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13086.214 -13086.214 -13263.038 -13263.038 342.07925 342.07925 67978.251 67978.251 1086.263 1086.263 23000 -13093.176 -13093.176 -13267.614 -13267.614 337.46238 337.46238 67927.548 67927.548 1220.8922 1220.8922 Loop time of 27.134 on 1 procs for 1000 steps with 4000 atoms Performance: 3.184 ns/day, 7.537 hours/ns, 36.854 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.69 | 26.69 | 26.69 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090405 | 0.090405 | 0.090405 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31262 | 0.31262 | 0.31262 | 0.0 | 1.15 Other | | 0.0405 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536248 ave 536248 max 536248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536248 Ave neighs/atom = 134.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.393162027604, Press = 0.789093584117727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13093.176 -13093.176 -13267.614 -13267.614 337.46238 337.46238 67927.548 67927.548 1220.8922 1220.8922 24000 -13098.656 -13098.656 -13266.695 -13266.695 325.08367 325.08367 67925.836 67925.836 1230.5196 1230.5196 Loop time of 25.863 on 1 procs for 1000 steps with 4000 atoms Performance: 3.341 ns/day, 7.184 hours/ns, 38.665 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.448 | 25.448 | 25.448 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040853 | 0.040853 | 0.040853 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33377 | 0.33377 | 0.33377 | 0.0 | 1.29 Other | | 0.04038 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536428 ave 536428 max 536428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536428 Ave neighs/atom = 134.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.377141302961, Press = -0.378292328275799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13098.656 -13098.656 -13266.695 -13266.695 325.08367 325.08367 67925.836 67925.836 1230.5196 1230.5196 25000 -13093.325 -13093.325 -13267.479 -13267.479 336.91239 336.91239 67989.238 67989.238 420.14195 420.14195 Loop time of 24.4267 on 1 procs for 1000 steps with 4000 atoms Performance: 3.537 ns/day, 6.785 hours/ns, 40.939 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.962 | 23.962 | 23.962 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060661 | 0.060661 | 0.060661 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34336 | 0.34336 | 0.34336 | 0.0 | 1.41 Other | | 0.06056 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536492 ave 536492 max 536492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536492 Ave neighs/atom = 134.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.236730218523, Press = -0.404949091555838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13093.325 -13093.325 -13267.479 -13267.479 336.91239 336.91239 67989.238 67989.238 420.14195 420.14195 26000 -13097.025 -13097.025 -13271.36 -13271.36 337.26145 337.26145 68002.36 68002.36 -128.63377 -128.63377 Loop time of 23.3751 on 1 procs for 1000 steps with 4000 atoms Performance: 3.696 ns/day, 6.493 hours/ns, 42.781 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.98 | 22.98 | 22.98 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061171 | 0.061171 | 0.061171 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31381 | 0.31381 | 0.31381 | 0.0 | 1.34 Other | | 0.02018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536298 ave 536298 max 536298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536298 Ave neighs/atom = 134.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.222749303764, Press = -0.923047334281516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13097.025 -13097.025 -13271.36 -13271.36 337.26145 337.26145 68002.36 68002.36 -128.63377 -128.63377 27000 -13090.232 -13090.232 -13265.245 -13265.245 338.57473 338.57473 68032.477 68032.477 91.868193 91.868193 Loop time of 25.3772 on 1 procs for 1000 steps with 4000 atoms Performance: 3.405 ns/day, 7.049 hours/ns, 39.405 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.843 | 24.843 | 24.843 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069955 | 0.069955 | 0.069955 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40353 | 0.40353 | 0.40353 | 0.0 | 1.59 Other | | 0.06024 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536226 ave 536226 max 536226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536226 Ave neighs/atom = 134.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.2422364132, Press = -0.97139231875187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13090.232 -13090.232 -13265.245 -13265.245 338.57473 338.57473 68032.477 68032.477 91.868193 91.868193 28000 -13095.191 -13095.191 -13266.283 -13266.283 330.99007 330.99007 68040.005 68040.005 -197.77218 -197.77218 Loop time of 24.2118 on 1 procs for 1000 steps with 4000 atoms Performance: 3.569 ns/day, 6.725 hours/ns, 41.302 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.773 | 23.773 | 23.773 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080163 | 0.080163 | 0.080163 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29825 | 0.29825 | 0.29825 | 0.0 | 1.23 Other | | 0.06053 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536298 ave 536298 max 536298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536298 Ave neighs/atom = 134.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.288893911346, Press = -0.675584858031914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13095.191 -13095.191 -13266.283 -13266.283 330.99007 330.99007 68040.005 68040.005 -197.77218 -197.77218 29000 -13090.434 -13090.434 -13263.84 -13263.84 335.46485 335.46485 68104.725 68104.725 -724.9638 -724.9638 Loop time of 25.5642 on 1 procs for 1000 steps with 4000 atoms Performance: 3.380 ns/day, 7.101 hours/ns, 39.117 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.177 | 25.177 | 25.177 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061237 | 0.061237 | 0.061237 | 0.0 | 0.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.29218 | 0.29218 | 0.29218 | 0.0 | 1.14 Other | | 0.03339 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536316 ave 536316 max 536316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536316 Ave neighs/atom = 134.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.369385653271, Press = -0.886740793369563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13090.434 -13090.434 -13263.84 -13263.84 335.46485 335.46485 68104.725 68104.725 -724.9638 -724.9638 30000 -13092.114 -13092.114 -13263.428 -13263.428 331.4183 331.4183 68113.852 68113.852 -877.60075 -877.60075 Loop time of 25.2023 on 1 procs for 1000 steps with 4000 atoms Performance: 3.428 ns/day, 7.001 hours/ns, 39.679 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.661 | 24.661 | 24.661 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12009 | 0.12009 | 0.12009 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36085 | 0.36085 | 0.36085 | 0.0 | 1.43 Other | | 0.06022 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536218 ave 536218 max 536218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536218 Ave neighs/atom = 134.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.3517948849, Press = 0.113510722643406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13092.114 -13092.114 -13263.428 -13263.428 331.4183 331.4183 68113.852 68113.852 -877.60075 -877.60075 31000 -13090.743 -13090.743 -13264.892 -13264.892 336.90286 336.90286 68098.832 68098.832 -747.82023 -747.82023 Loop time of 25.2142 on 1 procs for 1000 steps with 4000 atoms Performance: 3.427 ns/day, 7.004 hours/ns, 39.660 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.787 | 24.787 | 24.787 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090397 | 0.090397 | 0.090397 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31598 | 0.31598 | 0.31598 | 0.0 | 1.25 Other | | 0.0204 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536002 ave 536002 max 536002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536002 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.294056968823, Press = 0.867084435563115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13090.743 -13090.743 -13264.892 -13264.892 336.90286 336.90286 68098.832 68098.832 -747.82023 -747.82023 32000 -13100.471 -13100.471 -13266.257 -13266.257 320.72439 320.72439 68010.977 68010.977 157.43612 157.43612 Loop time of 25.9869 on 1 procs for 1000 steps with 4000 atoms Performance: 3.325 ns/day, 7.219 hours/ns, 38.481 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.365 | 25.365 | 25.365 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10042 | 0.10042 | 0.10042 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48328 | 0.48328 | 0.48328 | 0.0 | 1.86 Other | | 0.03856 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536282 ave 536282 max 536282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536282 Ave neighs/atom = 134.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.247226331978, Press = 1.87983373847248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13100.471 -13100.471 -13266.257 -13266.257 320.72439 320.72439 68010.977 68010.977 157.43612 157.43612 33000 -13091.551 -13091.551 -13264.813 -13264.813 335.18713 335.18713 68012.493 68012.493 323.32921 323.32921 Loop time of 23.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.710 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.951 | 22.951 | 22.951 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080543 | 0.080543 | 0.080543 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34185 | 0.34185 | 0.34185 | 0.0 | 1.46 Other | | 0.04056 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536268 ave 536268 max 536268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536268 Ave neighs/atom = 134.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.187238498193, Press = 0.875644680961456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13091.551 -13091.551 -13264.813 -13264.813 335.18713 335.18713 68012.493 68012.493 323.32921 323.32921 34000 -13098.4 -13098.4 -13268.655 -13268.655 329.37019 329.37019 67972.434 67972.434 450.22829 450.22829 Loop time of 24.7872 on 1 procs for 1000 steps with 4000 atoms Performance: 3.486 ns/day, 6.885 hours/ns, 40.343 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.148 | 24.148 | 24.148 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21058 | 0.21058 | 0.21058 | 0.0 | 0.85 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.38825 | 0.38825 | 0.38825 | 0.0 | 1.57 Other | | 0.04038 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536292 ave 536292 max 536292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536292 Ave neighs/atom = 134.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.122647995745, Press = 0.555691364943071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13098.4 -13098.4 -13268.655 -13268.655 329.37019 329.37019 67972.434 67972.434 450.22829 450.22829 35000 -13094.786 -13094.786 -13265.038 -13265.038 329.36511 329.36511 67994.219 67994.219 497.98035 497.98035 Loop time of 23.1206 on 1 procs for 1000 steps with 4000 atoms Performance: 3.737 ns/day, 6.422 hours/ns, 43.251 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.625 | 22.625 | 22.625 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32318 | 0.32318 | 0.32318 | 0.0 | 1.40 Other | | 0.0723 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536198 ave 536198 max 536198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536198 Ave neighs/atom = 134.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.094735555724, Press = -0.431293641235769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13094.786 -13094.786 -13265.038 -13265.038 329.36511 329.36511 67994.219 67994.219 497.98035 497.98035 36000 -13094.458 -13094.458 -13267.311 -13267.311 334.39674 334.39674 68077.734 68077.734 -741.71255 -741.71255 Loop time of 22.1842 on 1 procs for 1000 steps with 4000 atoms Performance: 3.895 ns/day, 6.162 hours/ns, 45.077 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.757 | 21.757 | 21.757 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040457 | 0.040457 | 0.040457 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31231 | 0.31231 | 0.31231 | 0.0 | 1.41 Other | | 0.07472 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536366 ave 536366 max 536366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536366 Ave neighs/atom = 134.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.053253258387, Press = -0.685918167533416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13094.458 -13094.458 -13267.311 -13267.311 334.39674 334.39674 68077.734 68077.734 -741.71255 -741.71255 37000 -13100.828 -13100.828 -13269.279 -13269.279 325.87971 325.87971 68133.313 68133.313 -1775.1766 -1775.1766 Loop time of 27.579 on 1 procs for 1000 steps with 4000 atoms Performance: 3.133 ns/day, 7.661 hours/ns, 36.259 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.106 | 27.106 | 27.106 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060651 | 0.060651 | 0.060651 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39228 | 0.39228 | 0.39228 | 0.0 | 1.42 Other | | 0.02051 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536180 ave 536180 max 536180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536180 Ave neighs/atom = 134.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.030290196054, Press = -0.883945994089084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13100.828 -13100.828 -13269.279 -13269.279 325.87971 325.87971 68133.313 68133.313 -1775.1766 -1775.1766 38000 -13092.511 -13092.511 -13264.101 -13264.101 331.95121 331.95121 68154.738 68154.738 -1436.0963 -1436.0963 Loop time of 27.542 on 1 procs for 1000 steps with 4000 atoms Performance: 3.137 ns/day, 7.651 hours/ns, 36.308 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.055 | 27.055 | 27.055 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061902 | 0.061902 | 0.061902 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34495 | 0.34495 | 0.34495 | 0.0 | 1.25 Other | | 0.08024 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536218 ave 536218 max 536218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536218 Ave neighs/atom = 134.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.973235710393, Press = 0.489922633305899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13092.511 -13092.511 -13264.101 -13264.101 331.95121 331.95121 68154.738 68154.738 -1436.0963 -1436.0963 39000 -13090.913 -13090.913 -13265.135 -13265.135 337.04429 337.04429 68077.723 68077.723 -500.50698 -500.50698 Loop time of 27.166 on 1 procs for 1000 steps with 4000 atoms Performance: 3.180 ns/day, 7.546 hours/ns, 36.811 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.732 | 26.732 | 26.732 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060359 | 0.060359 | 0.060359 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31289 | 0.31289 | 0.31289 | 0.0 | 1.15 Other | | 0.06029 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536064 ave 536064 max 536064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536064 Ave neighs/atom = 134.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.93903764666, Press = 0.741040944181413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13090.913 -13090.913 -13265.135 -13265.135 337.04429 337.04429 68077.723 68077.723 -500.50698 -500.50698 40000 -13096.938 -13096.938 -13269.652 -13269.652 334.12683 334.12683 67985.447 67985.447 212.54194 212.54194 Loop time of 25.1688 on 1 procs for 1000 steps with 4000 atoms Performance: 3.433 ns/day, 6.991 hours/ns, 39.732 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.715 | 24.715 | 24.715 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040547 | 0.040547 | 0.040547 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35316 | 0.35316 | 0.35316 | 0.0 | 1.40 Other | | 0.06051 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536142 ave 536142 max 536142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536142 Ave neighs/atom = 134.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.893537477042, Press = 1.06425295363665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13096.938 -13096.938 -13269.652 -13269.652 334.12683 334.12683 67985.447 67985.447 212.54194 212.54194 41000 -13095.083 -13095.083 -13267.622 -13267.622 333.78769 333.78769 67979.805 67979.805 503.09448 503.09448 Loop time of 25.6553 on 1 procs for 1000 steps with 4000 atoms Performance: 3.368 ns/day, 7.126 hours/ns, 38.978 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.102 | 25.102 | 25.102 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080931 | 0.080931 | 0.080931 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45171 | 0.45171 | 0.45171 | 0.0 | 1.76 Other | | 0.02017 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536284 ave 536284 max 536284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536284 Ave neighs/atom = 134.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873889361317, Press = 0.485472312338191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13095.083 -13095.083 -13267.622 -13267.622 333.78769 333.78769 67979.805 67979.805 503.09448 503.09448 42000 -13089.347 -13089.347 -13261.809 -13261.809 333.6382 333.6382 68035.23 68035.23 412.76778 412.76778 Loop time of 25.0311 on 1 procs for 1000 steps with 4000 atoms Performance: 3.452 ns/day, 6.953 hours/ns, 39.950 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.459 | 24.459 | 24.459 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3913 | 0.3913 | 0.3913 | 0.0 | 1.56 Other | | 0.06032 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536340 ave 536340 max 536340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536340 Ave neighs/atom = 134.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.851385885673, Press = -0.378603852017938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13089.347 -13089.347 -13261.809 -13261.809 333.6382 333.6382 68035.23 68035.23 412.76778 412.76778 43000 -13094.629 -13094.629 -13267.601 -13267.601 334.62535 334.62535 68022.403 68022.403 -91.260353 -91.260353 Loop time of 25.1843 on 1 procs for 1000 steps with 4000 atoms Performance: 3.431 ns/day, 6.996 hours/ns, 39.707 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.67 | 24.67 | 24.67 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060807 | 0.060807 | 0.060807 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39354 | 0.39354 | 0.39354 | 0.0 | 1.56 Other | | 0.06034 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536280 ave 536280 max 536280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536280 Ave neighs/atom = 134.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.877048182588, Press = -1.30514217481068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13094.629 -13094.629 -13267.601 -13267.601 334.62535 334.62535 68022.403 68022.403 -91.260353 -91.260353 44000 -13090.183 -13090.183 -13261.825 -13261.825 332.05249 332.05249 68152.65 68152.65 -1185.8585 -1185.8585 Loop time of 25.06 on 1 procs for 1000 steps with 4000 atoms Performance: 3.448 ns/day, 6.961 hours/ns, 39.904 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.516 | 24.516 | 24.516 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42291 | 0.42291 | 0.42291 | 0.0 | 1.69 Other | | 0.02047 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536230 ave 536230 max 536230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536230 Ave neighs/atom = 134.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.952938339093, Press = -0.796978114806022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13090.183 -13090.183 -13261.825 -13261.825 332.05249 332.05249 68152.65 68152.65 -1185.8585 -1185.8585 45000 -13095.131 -13095.131 -13266.045 -13266.045 330.64484 330.64484 68107.316 68107.316 -1021.5804 -1021.5804 Loop time of 23.2786 on 1 procs for 1000 steps with 4000 atoms Performance: 3.712 ns/day, 6.466 hours/ns, 42.958 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.817 | 22.817 | 22.817 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080216 | 0.080216 | 0.080216 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32127 | 0.32127 | 0.32127 | 0.0 | 1.38 Other | | 0.06032 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536158 ave 536158 max 536158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536158 Ave neighs/atom = 134.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 68026.9563026755 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0