# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.147414512932301*${_u_distance} variable latticeconst_converted equal 3.147414512932301*1 lattice bcc ${latticeconst_converted} lattice bcc 3.1474145129323 Lattice spacing in x,y,z = 3.14741 3.14741 3.14741 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.4741 31.4741 31.4741) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000307083 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31178.9746672538 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31178.9746672538/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31178.9746672538/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31178.9746672538/(1*1*${_u_distance}) variable V0_metal equal 31178.9746672538/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31178.9746672538*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31178.9746672538 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13793.33 -13793.33 -13858.742 -13858.742 253.15 253.15 31178.975 31178.975 2240.8545 2240.8545 1000 -13726.005 -13726.005 -13793.018 -13793.018 259.34452 259.34452 31325.075 31325.075 -6480.433 -6480.433 Loop time of 9.70771 on 1 procs for 1000 steps with 2000 atoms Performance: 8.900 ns/day, 2.697 hours/ns, 103.011 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5009 | 9.5009 | 9.5009 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051785 | 0.051785 | 0.051785 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.12328 | 0.12328 | 0.12328 | 0.0 | 1.27 Other | | 0.0317 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13726.005 -13726.005 -13793.018 -13793.018 259.34452 259.34452 31325.075 31325.075 -6480.433 -6480.433 2000 -13725.559 -13725.559 -13794.184 -13794.184 265.58619 265.58619 31259.554 31259.554 517.56933 517.56933 Loop time of 12.2304 on 1 procs for 1000 steps with 2000 atoms Performance: 7.064 ns/day, 3.397 hours/ns, 81.764 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.912 | 11.912 | 11.912 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072056 | 0.072056 | 0.072056 | 0.0 | 0.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23467 | 0.23467 | 0.23467 | 0.0 | 1.92 Other | | 0.01189 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306096 ave 306096 max 306096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306096 Ave neighs/atom = 153.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13725.559 -13725.559 -13794.184 -13794.184 265.58619 265.58619 31259.554 31259.554 517.56933 517.56933 3000 -13727.583 -13727.583 -13795.834 -13795.834 264.13689 264.13689 31255.675 31255.675 795.21359 795.21359 Loop time of 12.8846 on 1 procs for 1000 steps with 2000 atoms Performance: 6.706 ns/day, 3.579 hours/ns, 77.612 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.635 | 12.635 | 12.635 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03232 | 0.03232 | 0.03232 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20515 | 0.20515 | 0.20515 | 0.0 | 1.59 Other | | 0.01186 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308360 ave 308360 max 308360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308360 Ave neighs/atom = 154.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13727.583 -13727.583 -13795.834 -13795.834 264.13689 264.13689 31255.675 31255.675 795.21359 795.21359 4000 -13724.748 -13724.748 -13794.058 -13794.058 268.23516 268.23516 31253.755 31253.755 1266.5926 1266.5926 Loop time of 12.2952 on 1 procs for 1000 steps with 2000 atoms Performance: 7.027 ns/day, 3.415 hours/ns, 81.333 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.092 | 12.092 | 12.092 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032193 | 0.032193 | 0.032193 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13905 | 0.13905 | 0.13905 | 0.0 | 1.13 Other | | 0.03183 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308338 ave 308338 max 308338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308338 Ave neighs/atom = 154.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13724.748 -13724.748 -13794.058 -13794.058 268.23516 268.23516 31253.755 31253.755 1266.5926 1266.5926 5000 -13728.018 -13728.018 -13789.863 -13789.863 239.34934 239.34934 31273.49 31273.49 -448.25956 -448.25956 Loop time of 15.1187 on 1 procs for 1000 steps with 2000 atoms Performance: 5.715 ns/day, 4.200 hours/ns, 66.143 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.783 | 14.783 | 14.783 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072987 | 0.072987 | 0.072987 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24178 | 0.24178 | 0.24178 | 0.0 | 1.60 Other | | 0.02116 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308808 ave 308808 max 308808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308808 Ave neighs/atom = 154.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 248.265007137887, Press = 217.548796436122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13728.018 -13728.018 -13789.863 -13789.863 239.34934 239.34934 31273.49 31273.49 -448.25956 -448.25956 6000 -13726.126 -13726.126 -13793.085 -13793.085 259.14075 259.14075 31244.565 31244.565 2278.9886 2278.9886 Loop time of 15.6402 on 1 procs for 1000 steps with 2000 atoms Performance: 5.524 ns/day, 4.345 hours/ns, 63.938 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.276 | 15.276 | 15.276 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073485 | 0.073485 | 0.073485 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2588 | 0.2588 | 0.2588 | 0.0 | 1.65 Other | | 0.03214 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307804 ave 307804 max 307804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307804 Ave neighs/atom = 153.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.050679271828, Press = 76.9605371138716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13726.126 -13726.126 -13793.085 -13793.085 259.14075 259.14075 31244.565 31244.565 2278.9886 2278.9886 7000 -13727.412 -13727.412 -13788.959 -13788.959 238.19297 238.19297 31249.734 31249.734 1954.8993 1954.8993 Loop time of 14.6709 on 1 procs for 1000 steps with 2000 atoms Performance: 5.889 ns/day, 4.075 hours/ns, 68.162 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.377 | 14.377 | 14.377 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073172 | 0.073172 | 0.073172 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20819 | 0.20819 | 0.20819 | 0.0 | 1.42 Other | | 0.01201 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308986 ave 308986 max 308986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308986 Ave neighs/atom = 154.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.094230653916, Press = 14.05118255433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13727.412 -13727.412 -13788.959 -13788.959 238.19297 238.19297 31249.734 31249.734 1954.8993 1954.8993 8000 -13728.661 -13728.661 -13791.124 -13791.124 241.73856 241.73856 31226.704 31226.704 4323.7378 4323.7378 Loop time of 14.439 on 1 procs for 1000 steps with 2000 atoms Performance: 5.984 ns/day, 4.011 hours/ns, 69.257 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.166 | 14.166 | 14.166 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092939 | 0.092939 | 0.092939 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.148 | 0.148 | 0.148 | 0.0 | 1.03 Other | | 0.03196 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308446 ave 308446 max 308446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308446 Ave neighs/atom = 154.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.652713416863, Press = -3.17860859965606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13728.661 -13728.661 -13791.124 -13791.124 241.73856 241.73856 31226.704 31226.704 4323.7378 4323.7378 9000 -13726.906 -13726.906 -13791.301 -13791.301 249.21623 249.21623 31289.658 31289.658 -2341.6616 -2341.6616 Loop time of 14.2065 on 1 procs for 1000 steps with 2000 atoms Performance: 6.082 ns/day, 3.946 hours/ns, 70.390 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.853 | 13.853 | 13.853 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073213 | 0.073213 | 0.073213 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24775 | 0.24775 | 0.24775 | 0.0 | 1.74 Other | | 0.03204 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309430 ave 309430 max 309430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309430 Ave neighs/atom = 154.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.198290286585, Press = 6.98112250055276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13726.906 -13726.906 -13791.301 -13791.301 249.21623 249.21623 31289.658 31289.658 -2341.6616 -2341.6616 10000 -13727.66 -13727.66 -13794.47 -13794.47 258.55971 258.55971 31265.429 31265.429 -169.88998 -169.88998 Loop time of 15.4029 on 1 procs for 1000 steps with 2000 atoms Performance: 5.609 ns/day, 4.279 hours/ns, 64.923 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.027 | 15.027 | 15.027 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090917 | 0.090917 | 0.090917 | 0.0 | 0.59 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27245 | 0.27245 | 0.27245 | 0.0 | 1.77 Other | | 0.01212 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307408 ave 307408 max 307408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307408 Ave neighs/atom = 153.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.209579671821, Press = 18.1804225912442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13727.66 -13727.66 -13794.47 -13794.47 258.55971 258.55971 31265.429 31265.429 -169.88998 -169.88998 11000 -13726.533 -13726.533 -13791.41 -13791.41 251.08034 251.08034 31259.05 31259.05 932.35953 932.35953 Loop time of 15.8639 on 1 procs for 1000 steps with 2000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.036 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.49 | 15.49 | 15.49 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19847 | 0.19847 | 0.19847 | 0.0 | 1.25 Other | | 0.06227 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308264 ave 308264 max 308264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308264 Ave neighs/atom = 154.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.958773933393, Press = 3.68260462999383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13726.533 -13726.533 -13791.41 -13791.41 251.08034 251.08034 31259.05 31259.05 932.35953 932.35953 12000 -13727.406 -13727.406 -13792.926 -13792.926 253.56831 253.56831 31267.945 31267.945 -95.726309 -95.726309 Loop time of 16.604 on 1 procs for 1000 steps with 2000 atoms Performance: 5.204 ns/day, 4.612 hours/ns, 60.226 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.272 | 16.272 | 16.272 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18645 | 0.18645 | 0.18645 | 0.0 | 1.12 Other | | 0.03201 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308528 ave 308528 max 308528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308528 Ave neighs/atom = 154.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.946609252373, Press = 6.62515173562966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13727.406 -13727.406 -13792.926 -13792.926 253.56831 253.56831 31267.945 31267.945 -95.726309 -95.726309 13000 -13726.138 -13726.138 -13791.651 -13791.651 253.54373 253.54373 31272.173 31272.173 -661.88188 -661.88188 Loop time of 17.0473 on 1 procs for 1000 steps with 2000 atoms Performance: 5.068 ns/day, 4.735 hours/ns, 58.660 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.675 | 16.675 | 16.675 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072755 | 0.072755 | 0.072755 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22782 | 0.22782 | 0.22782 | 0.0 | 1.34 Other | | 0.07218 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308206 ave 308206 max 308206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308206 Ave neighs/atom = 154.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.803888836105, Press = -5.05550693772078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13726.138 -13726.138 -13791.651 -13791.651 253.54373 253.54373 31272.173 31272.173 -661.88188 -661.88188 14000 -13726.007 -13726.007 -13792.27 -13792.27 256.44414 256.44414 31271.112 31271.112 -510.34535 -510.34535 Loop time of 17.366 on 1 procs for 1000 steps with 2000 atoms Performance: 4.975 ns/day, 4.824 hours/ns, 57.584 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.923 | 16.923 | 16.923 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19354 | 0.19354 | 0.19354 | 0.0 | 1.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23717 | 0.23717 | 0.23717 | 0.0 | 1.37 Other | | 0.01208 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308254 ave 308254 max 308254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308254 Ave neighs/atom = 154.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.808769244058, Press = 6.26012369384177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13726.007 -13726.007 -13792.27 -13792.27 256.44414 256.44414 31271.112 31271.112 -510.34535 -510.34535 15000 -13726.177 -13726.177 -13793.108 -13793.108 259.03063 259.03063 31260.213 31260.213 556.0357 556.0357 Loop time of 17.0553 on 1 procs for 1000 steps with 2000 atoms Performance: 5.066 ns/day, 4.738 hours/ns, 58.633 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.703 | 16.703 | 16.703 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052656 | 0.052656 | 0.052656 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24644 | 0.24644 | 0.24644 | 0.0 | 1.44 Other | | 0.05283 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308002 ave 308002 max 308002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308002 Ave neighs/atom = 154.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.833083394334, Press = 1.25729860016527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13726.177 -13726.177 -13793.108 -13793.108 259.03063 259.03063 31260.213 31260.213 556.0357 556.0357 16000 -13726.024 -13726.024 -13791.62 -13791.62 253.86395 253.86395 31302.703 31302.703 -3832.3901 -3832.3901 Loop time of 17.1406 on 1 procs for 1000 steps with 2000 atoms Performance: 5.041 ns/day, 4.761 hours/ns, 58.341 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.689 | 16.689 | 16.689 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073075 | 0.073075 | 0.073075 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32654 | 0.32654 | 0.32654 | 0.0 | 1.91 Other | | 0.05217 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308494 ave 308494 max 308494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308494 Ave neighs/atom = 154.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.956584079296, Press = 2.02106118698325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13726.024 -13726.024 -13791.62 -13791.62 253.86395 253.86395 31302.703 31302.703 -3832.3901 -3832.3901 17000 -13730.213 -13730.213 -13791.83 -13791.83 238.465 238.465 31254.074 31254.074 1158.3867 1158.3867 Loop time of 17.1906 on 1 procs for 1000 steps with 2000 atoms Performance: 5.026 ns/day, 4.775 hours/ns, 58.171 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.738 | 16.738 | 16.738 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17365 | 0.17365 | 0.17365 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2465 | 0.2465 | 0.2465 | 0.0 | 1.43 Other | | 0.03211 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307052 ave 307052 max 307052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307052 Ave neighs/atom = 153.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.939822661633, Press = 6.16665085939123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13730.213 -13730.213 -13791.83 -13791.83 238.465 238.465 31254.074 31254.074 1158.3867 1158.3867 18000 -13725.594 -13725.594 -13792.626 -13792.626 259.41931 259.41931 31258.613 31258.613 1076.8135 1076.8135 Loop time of 16.3732 on 1 procs for 1000 steps with 2000 atoms Performance: 5.277 ns/day, 4.548 hours/ns, 61.075 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.041 | 16.041 | 16.041 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072978 | 0.072978 | 0.072978 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18692 | 0.18692 | 0.18692 | 0.0 | 1.14 Other | | 0.07204 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308458 ave 308458 max 308458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308458 Ave neighs/atom = 154.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.934301853678, Press = 2.2728486484154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13725.594 -13725.594 -13792.626 -13792.626 259.41931 259.41931 31258.613 31258.613 1076.8135 1076.8135 19000 -13727.373 -13727.373 -13791.618 -13791.618 248.63476 248.63476 31266.888 31266.888 -68.242245 -68.242245 Loop time of 15.2743 on 1 procs for 1000 steps with 2000 atoms Performance: 5.657 ns/day, 4.243 hours/ns, 65.470 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.004 | 15.004 | 15.004 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055673 | 0.055673 | 0.055673 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20303 | 0.20303 | 0.20303 | 0.0 | 1.33 Other | | 0.01199 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308738 ave 308738 max 308738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308738 Ave neighs/atom = 154.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.012551929774, Press = 3.36176573964771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13727.373 -13727.373 -13791.618 -13791.618 248.63476 248.63476 31266.888 31266.888 -68.242245 -68.242245 20000 -13725.327 -13725.327 -13792.076 -13792.076 258.32617 258.32617 31255.586 31255.586 1269.6696 1269.6696 Loop time of 16.0974 on 1 procs for 1000 steps with 2000 atoms Performance: 5.367 ns/day, 4.472 hours/ns, 62.122 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.686 | 15.686 | 15.686 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 0.70 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26636 | 0.26636 | 0.26636 | 0.0 | 1.65 Other | | 0.03194 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308082 ave 308082 max 308082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308082 Ave neighs/atom = 154.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.157392344933, Press = -1.64698713880115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13725.327 -13725.327 -13792.076 -13792.076 258.32617 258.32617 31255.586 31255.586 1269.6696 1269.6696 21000 -13727.58 -13727.58 -13792.945 -13792.945 252.97155 252.97155 31281.973 31281.973 -1649.3523 -1649.3523 Loop time of 14.2147 on 1 procs for 1000 steps with 2000 atoms Performance: 6.078 ns/day, 3.949 hours/ns, 70.350 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.963 | 13.963 | 13.963 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052613 | 0.052613 | 0.052613 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18708 | 0.18708 | 0.18708 | 0.0 | 1.32 Other | | 0.012 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308566 ave 308566 max 308566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308566 Ave neighs/atom = 154.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.372063529229, Press = 0.4797301198965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13727.58 -13727.58 -13792.945 -13792.945 252.97155 252.97155 31281.973 31281.973 -1649.3523 -1649.3523 22000 -13726.204 -13726.204 -13790.417 -13790.417 248.51078 248.51078 31264.529 31264.529 442.18212 442.18212 Loop time of 14.0811 on 1 procs for 1000 steps with 2000 atoms Performance: 6.136 ns/day, 3.911 hours/ns, 71.017 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.8 | 13.8 | 13.8 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092677 | 0.092677 | 0.092677 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15626 | 0.15626 | 0.15626 | 0.0 | 1.11 Other | | 0.0321 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307896 ave 307896 max 307896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307896 Ave neighs/atom = 153.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.456054270085, Press = 3.55423694749709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13726.204 -13726.204 -13790.417 -13790.417 248.51078 248.51078 31264.529 31264.529 442.18212 442.18212 23000 -13727.46 -13727.46 -13792.925 -13792.925 253.35591 253.35591 31246.772 31246.772 2256.2745 2256.2745 Loop time of 12.6801 on 1 procs for 1000 steps with 2000 atoms Performance: 6.814 ns/day, 3.522 hours/ns, 78.864 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.379 | 12.379 | 12.379 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043114 | 0.043114 | 0.043114 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20727 | 0.20727 | 0.20727 | 0.0 | 1.63 Other | | 0.05055 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308122 ave 308122 max 308122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308122 Ave neighs/atom = 154.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.465422780838, Press = -0.719055751819668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13727.46 -13727.46 -13792.925 -13792.925 253.35591 253.35591 31246.772 31246.772 2256.2745 2256.2745 24000 -13726.732 -13726.732 -13790.92 -13790.92 248.41268 248.41268 31291.942 31291.942 -2521.4632 -2521.4632 Loop time of 15.3589 on 1 procs for 1000 steps with 2000 atoms Performance: 5.625 ns/day, 4.266 hours/ns, 65.109 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.997 | 14.997 | 14.997 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07298 | 0.07298 | 0.07298 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27677 | 0.27677 | 0.27677 | 0.0 | 1.80 Other | | 0.01205 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309066 ave 309066 max 309066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309066 Ave neighs/atom = 154.533 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.372112221597, Press = 0.917697099960911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13726.732 -13726.732 -13790.92 -13790.92 248.41268 248.41268 31291.942 31291.942 -2521.4632 -2521.4632 25000 -13726.861 -13726.861 -13791.901 -13791.901 251.70838 251.70838 31257.629 31257.629 916.27502 916.27502 Loop time of 14.4359 on 1 procs for 1000 steps with 2000 atoms Performance: 5.985 ns/day, 4.010 hours/ns, 69.272 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.166 | 14.166 | 14.166 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072581 | 0.072581 | 0.072581 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18535 | 0.18535 | 0.18535 | 0.0 | 1.28 Other | | 0.01184 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307280 ave 307280 max 307280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307280 Ave neighs/atom = 153.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.394528898161, Press = 2.18960225699903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13726.861 -13726.861 -13791.901 -13791.901 251.70838 251.70838 31257.629 31257.629 916.27502 916.27502 26000 -13725.549 -13725.549 -13791.216 -13791.216 254.1373 254.1373 31290.378 31290.378 -2417.5181 -2417.5181 Loop time of 14.5769 on 1 procs for 1000 steps with 2000 atoms Performance: 5.927 ns/day, 4.049 hours/ns, 68.602 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.226 | 14.226 | 14.226 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20564 | 0.20564 | 0.20564 | 0.0 | 1.41 Other | | 0.0319 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308424 ave 308424 max 308424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308424 Ave neighs/atom = 154.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.459895887138, Press = -0.305924958102048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13725.549 -13725.549 -13791.216 -13791.216 254.1373 254.1373 31290.378 31290.378 -2417.5181 -2417.5181 27000 -13729.361 -13729.361 -13792.787 -13792.787 245.46498 245.46498 31276.063 31276.063 -1270.4262 -1270.4262 Loop time of 13.7705 on 1 procs for 1000 steps with 2000 atoms Performance: 6.274 ns/day, 3.825 hours/ns, 72.619 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.46 | 13.46 | 13.46 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052845 | 0.052845 | 0.052845 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24604 | 0.24604 | 0.24604 | 0.0 | 1.79 Other | | 0.01201 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307398 ave 307398 max 307398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307398 Ave neighs/atom = 153.699 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.410191281446, Press = 2.97740080569009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13729.361 -13729.361 -13792.787 -13792.787 245.46498 245.46498 31276.063 31276.063 -1270.4262 -1270.4262 28000 -13726.018 -13726.018 -13792.472 -13792.472 257.18361 257.18361 31264.383 31264.383 211.88895 211.88895 Loop time of 14.2132 on 1 procs for 1000 steps with 2000 atoms Performance: 6.079 ns/day, 3.948 hours/ns, 70.357 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.882 | 13.882 | 13.882 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052965 | 0.052965 | 0.052965 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26668 | 0.26668 | 0.26668 | 0.0 | 1.88 Other | | 0.01185 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307612 ave 307612 max 307612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307612 Ave neighs/atom = 153.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.394435532458, Press = 1.61205826367427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13726.018 -13726.018 -13792.472 -13792.472 257.18361 257.18361 31264.383 31264.383 211.88895 211.88895 29000 -13728.083 -13728.083 -13794.049 -13794.049 255.29778 255.29778 31276.523 31276.523 -1155.486 -1155.486 Loop time of 13.8829 on 1 procs for 1000 steps with 2000 atoms Performance: 6.223 ns/day, 3.856 hours/ns, 72.031 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.632 | 13.632 | 13.632 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052508 | 0.052508 | 0.052508 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.186 | 0.186 | 0.186 | 0.0 | 1.34 Other | | 0.01196 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308534 ave 308534 max 308534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308534 Ave neighs/atom = 154.267 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.353054158156, Press = 1.14008298213398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13728.083 -13728.083 -13794.049 -13794.049 255.29778 255.29778 31276.523 31276.523 -1155.486 -1155.486 30000 -13725.307 -13725.307 -13790.717 -13790.717 253.14193 253.14193 31258.546 31258.546 1022.0431 1022.0431 Loop time of 13.8906 on 1 procs for 1000 steps with 2000 atoms Performance: 6.220 ns/day, 3.858 hours/ns, 71.991 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.531 | 13.531 | 13.531 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072639 | 0.072639 | 0.072639 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25539 | 0.25539 | 0.25539 | 0.0 | 1.84 Other | | 0.03194 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307812 ave 307812 max 307812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307812 Ave neighs/atom = 153.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.411106453396, Press = 2.97243647212855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13725.307 -13725.307 -13790.717 -13790.717 253.14193 253.14193 31258.546 31258.546 1022.0431 1022.0431 31000 -13726.009 -13726.009 -13791.731 -13791.731 254.34844 254.34844 31236.829 31236.829 3350.4109 3350.4109 Loop time of 13.8253 on 1 procs for 1000 steps with 2000 atoms Performance: 6.249 ns/day, 3.840 hours/ns, 72.331 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.434 | 13.434 | 13.434 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13265 | 0.13265 | 0.13265 | 0.0 | 0.96 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20631 | 0.20631 | 0.20631 | 0.0 | 1.49 Other | | 0.05182 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308402 ave 308402 max 308402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308402 Ave neighs/atom = 154.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.47227249709, Press = -0.308107761998341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13726.009 -13726.009 -13791.731 -13791.731 254.34844 254.34844 31236.829 31236.829 3350.4109 3350.4109 32000 -13728.646 -13728.646 -13792.402 -13792.402 246.74224 246.74224 31294.282 31294.282 -2936.4351 -2936.4351 Loop time of 13.8976 on 1 procs for 1000 steps with 2000 atoms Performance: 6.217 ns/day, 3.860 hours/ns, 71.955 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.601 | 13.601 | 13.601 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090608 | 0.090608 | 0.090608 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19395 | 0.19395 | 0.19395 | 0.0 | 1.40 Other | | 0.01184 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309186 ave 309186 max 309186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309186 Ave neighs/atom = 154.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.540953657349, Press = 0.895002739773944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13728.646 -13728.646 -13792.402 -13792.402 246.74224 246.74224 31294.282 31294.282 -2936.4351 -2936.4351 33000 -13726.381 -13726.381 -13790.282 -13790.282 247.30528 247.30528 31251.978 31251.978 1814.8714 1814.8714 Loop time of 13.368 on 1 procs for 1000 steps with 2000 atoms Performance: 6.463 ns/day, 3.713 hours/ns, 74.806 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.118 | 13.118 | 13.118 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091359 | 0.091359 | 0.091359 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12695 | 0.12695 | 0.12695 | 0.0 | 0.95 Other | | 0.03202 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307308 ave 307308 max 307308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307308 Ave neighs/atom = 153.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.545198406713, Press = 0.996590479884856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13726.381 -13726.381 -13790.282 -13790.282 247.30528 247.30528 31251.978 31251.978 1814.8714 1814.8714 34000 -13728.959 -13728.959 -13793.971 -13793.971 251.60076 251.60076 31273.966 31273.966 -1060.7998 -1060.7998 Loop time of 13.1845 on 1 procs for 1000 steps with 2000 atoms Performance: 6.553 ns/day, 3.662 hours/ns, 75.847 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.803 | 12.803 | 12.803 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12303 | 0.12303 | 0.12303 | 0.0 | 0.93 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20609 | 0.20609 | 0.20609 | 0.0 | 1.56 Other | | 0.05206 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308596 ave 308596 max 308596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308596 Ave neighs/atom = 154.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.495266245734, Press = -0.792948435681533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13728.959 -13728.959 -13793.971 -13793.971 251.60076 251.60076 31273.966 31273.966 -1060.7998 -1060.7998 35000 -13725.696 -13725.696 -13791.014 -13791.014 252.78638 252.78638 31279.122 31279.122 -1224.573 -1224.573 Loop time of 14.3759 on 1 procs for 1000 steps with 2000 atoms Performance: 6.010 ns/day, 3.993 hours/ns, 69.561 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.185 | 14.185 | 14.185 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033008 | 0.033008 | 0.033008 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14578 | 0.14578 | 0.14578 | 0.0 | 1.01 Other | | 0.01218 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308230 ave 308230 max 308230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308230 Ave neighs/atom = 154.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.458030687269, Press = 0.539623464982252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13725.696 -13725.696 -13791.014 -13791.014 252.78638 252.78638 31279.122 31279.122 -1224.573 -1224.573 36000 -13726.255 -13726.255 -13793.311 -13793.311 259.51425 259.51425 31263.027 31263.027 333.60493 333.60493 Loop time of 13.4583 on 1 procs for 1000 steps with 2000 atoms Performance: 6.420 ns/day, 3.738 hours/ns, 74.304 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.218 | 13.218 | 13.218 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042462 | 0.042462 | 0.042462 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1659 | 0.1659 | 0.1659 | 0.0 | 1.23 Other | | 0.03192 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307842 ave 307842 max 307842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307842 Ave neighs/atom = 153.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.457315772077, Press = 1.02051844275854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13726.255 -13726.255 -13793.311 -13793.311 259.51425 259.51425 31263.027 31263.027 333.60493 333.60493 37000 -13726.247 -13726.247 -13792.344 -13792.344 255.80427 255.80427 31261.146 31261.146 598.4365 598.4365 Loop time of 13.4064 on 1 procs for 1000 steps with 2000 atoms Performance: 6.445 ns/day, 3.724 hours/ns, 74.591 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.225 | 13.225 | 13.225 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052729 | 0.052729 | 0.052729 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.097179 | 0.097179 | 0.097179 | 0.0 | 0.72 Other | | 0.03194 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308358 ave 308358 max 308358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308358 Ave neighs/atom = 154.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.558944701761, Press = -0.0985010833947114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13726.247 -13726.247 -13792.344 -13792.344 255.80427 255.80427 31261.146 31261.146 598.4365 598.4365 38000 -13725.84 -13725.84 -13792.244 -13792.244 256.99043 256.99043 31288.176 31288.176 -2295.9372 -2295.9372 Loop time of 13.4402 on 1 procs for 1000 steps with 2000 atoms Performance: 6.428 ns/day, 3.733 hours/ns, 74.404 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.089 | 13.089 | 13.089 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052873 | 0.052873 | 0.052873 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28688 | 0.28688 | 0.28688 | 0.0 | 2.13 Other | | 0.01188 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308478 ave 308478 max 308478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308478 Ave neighs/atom = 154.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.570636158824, Press = -0.631426463151682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13725.84 -13725.84 -13792.244 -13792.244 256.99043 256.99043 31288.176 31288.176 -2295.9372 -2295.9372 39000 -13724.683 -13724.683 -13792.452 -13792.452 262.27422 262.27422 31281.617 31281.617 -1628.6996 -1628.6996 Loop time of 13.5755 on 1 procs for 1000 steps with 2000 atoms Performance: 6.364 ns/day, 3.771 hours/ns, 73.662 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.344 | 13.344 | 13.344 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052283 | 0.052283 | 0.052283 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16653 | 0.16653 | 0.16653 | 0.0 | 1.23 Other | | 0.01265 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307448 ave 307448 max 307448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307448 Ave neighs/atom = 153.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.58008599508, Press = 0.327799271735875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13724.683 -13724.683 -13792.452 -13792.452 262.27422 262.27422 31281.617 31281.617 -1628.6996 -1628.6996 40000 -13727.538 -13727.538 -13793.176 -13793.176 254.02423 254.02423 31296.956 31296.956 -3417.3245 -3417.3245 Loop time of 12.9667 on 1 procs for 1000 steps with 2000 atoms Performance: 6.663 ns/day, 3.602 hours/ns, 77.121 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.627 | 12.627 | 12.627 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092452 | 0.092452 | 0.092452 | 0.0 | 0.71 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.23568 | 0.23568 | 0.23568 | 0.0 | 1.82 Other | | 0.01187 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307810 ave 307810 max 307810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307810 Ave neighs/atom = 153.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.639598542391, Press = 1.15970526048827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13727.538 -13727.538 -13793.176 -13793.176 254.02423 254.02423 31296.956 31296.956 -3417.3245 -3417.3245 41000 -13724.63 -13724.63 -13790.652 -13790.652 255.51293 255.51293 31253.377 31253.377 1663.8199 1663.8199 Loop time of 12.3244 on 1 procs for 1000 steps with 2000 atoms Performance: 7.010 ns/day, 3.423 hours/ns, 81.140 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.073 | 12.073 | 12.073 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093038 | 0.093038 | 0.093038 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14627 | 0.14627 | 0.14627 | 0.0 | 1.19 Other | | 0.01199 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306980 ave 306980 max 306980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306980 Ave neighs/atom = 153.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.683274209953, Press = 1.38133735659926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13724.63 -13724.63 -13790.652 -13790.652 255.51293 255.51293 31253.377 31253.377 1663.8199 1663.8199 42000 -13729.743 -13729.743 -13791.619 -13791.619 239.46786 239.46786 31276.762 31276.762 -1193.5702 -1193.5702 Loop time of 13.0835 on 1 procs for 1000 steps with 2000 atoms Performance: 6.604 ns/day, 3.634 hours/ns, 76.432 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.753 | 12.753 | 12.753 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052612 | 0.052612 | 0.052612 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24628 | 0.24628 | 0.24628 | 0.0 | 1.88 Other | | 0.03194 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308518 ave 308518 max 308518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308518 Ave neighs/atom = 154.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.677945091717, Press = -0.483266004271141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13729.743 -13729.743 -13791.619 -13791.619 239.46786 239.46786 31276.762 31276.762 -1193.5702 -1193.5702 43000 -13725.447 -13725.447 -13792.63 -13792.63 260.00652 260.00652 31272.928 31272.928 -629.14318 -629.14318 Loop time of 12.9127 on 1 procs for 1000 steps with 2000 atoms Performance: 6.691 ns/day, 3.587 hours/ns, 77.443 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.631 | 12.631 | 12.631 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052831 | 0.052831 | 0.052831 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21649 | 0.21649 | 0.21649 | 0.0 | 1.68 Other | | 0.012 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307752 ave 307752 max 307752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307752 Ave neighs/atom = 153.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.650346139971, Press = 1.53592395920062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13725.447 -13725.447 -13792.63 -13792.63 260.00652 260.00652 31272.928 31272.928 -629.14318 -629.14318 44000 -13731.324 -13731.324 -13793.53 -13793.53 240.74466 240.74466 31271.902 31271.902 -885.61153 -885.61153 Loop time of 12.293 on 1 procs for 1000 steps with 2000 atoms Performance: 7.028 ns/day, 3.415 hours/ns, 81.347 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.101 | 12.101 | 12.101 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052819 | 0.052819 | 0.052819 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10687 | 0.10687 | 0.10687 | 0.0 | 0.87 Other | | 0.03199 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308132 ave 308132 max 308132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308132 Ave neighs/atom = 154.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.613413910281, Press = 0.808145723213626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13731.324 -13731.324 -13793.53 -13793.53 240.74466 240.74466 31271.902 31271.902 -885.61153 -885.61153 45000 -13725.222 -13725.222 -13789.914 -13789.914 250.36251 250.36251 31269.283 31269.283 -24.840867 -24.840867 Loop time of 12.0896 on 1 procs for 1000 steps with 2000 atoms Performance: 7.147 ns/day, 3.358 hours/ns, 82.716 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.768 | 11.768 | 11.768 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052528 | 0.052528 | 0.052528 | 0.0 | 0.43 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.23692 | 0.23692 | 0.23692 | 0.0 | 1.96 Other | | 0.03213 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307980 ave 307980 max 307980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307980 Ave neighs/atom = 153.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.604617280279, Press = 1.9851101695164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13725.222 -13725.222 -13789.914 -13789.914 250.36251 250.36251 31269.283 31269.283 -24.840867 -24.840867 46000 -13725.858 -13725.858 -13791.669 -13791.669 254.6965 254.6965 31251.594 31251.594 1733.6675 1733.6675 Loop time of 12.1957 on 1 procs for 1000 steps with 2000 atoms Performance: 7.084 ns/day, 3.388 hours/ns, 81.996 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.985 | 11.985 | 11.985 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052553 | 0.052553 | 0.052553 | 0.0 | 0.43 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10603 | 0.10603 | 0.10603 | 0.0 | 0.87 Other | | 0.05197 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308074 ave 308074 max 308074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308074 Ave neighs/atom = 154.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.622748418793, Press = 0.860732587975403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13725.858 -13725.858 -13791.669 -13791.669 254.6965 254.6965 31251.594 31251.594 1733.6675 1733.6675 47000 -13724.66 -13724.66 -13789.219 -13789.219 249.84847 249.84847 31278.415 31278.415 -853.9012 -853.9012 Loop time of 11.9169 on 1 procs for 1000 steps with 2000 atoms Performance: 7.250 ns/day, 3.310 hours/ns, 83.914 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.566 | 11.566 | 11.566 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.206 | 0.206 | 0.206 | 0.0 | 1.73 Other | | 0.03193 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308782 ave 308782 max 308782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308782 Ave neighs/atom = 154.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.688904503398, Press = 0.932517461904401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13724.66 -13724.66 -13789.219 -13789.219 249.84847 249.84847 31278.415 31278.415 -853.9012 -853.9012 48000 -13725.438 -13725.438 -13792.046 -13792.046 257.78013 257.78013 31258.814 31258.814 827.77352 827.77352 Loop time of 12.067 on 1 procs for 1000 steps with 2000 atoms Performance: 7.160 ns/day, 3.352 hours/ns, 82.871 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.817 | 11.817 | 11.817 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052356 | 0.052356 | 0.052356 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14596 | 0.14596 | 0.14596 | 0.0 | 1.21 Other | | 0.05198 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307498 ave 307498 max 307498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307498 Ave neighs/atom = 153.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.678787013975, Press = 0.654136061103885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13725.438 -13725.438 -13792.046 -13792.046 257.78013 257.78013 31258.814 31258.814 827.77352 827.77352 49000 -13726.067 -13726.067 -13792.281 -13792.281 256.25388 256.25388 31269.205 31269.205 -226.78198 -226.78198 Loop time of 11.0147 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.788 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.764 | 10.764 | 10.764 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052221 | 0.052221 | 0.052221 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18611 | 0.18611 | 0.18611 | 0.0 | 1.69 Other | | 0.01202 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308368 ave 308368 max 308368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308368 Ave neighs/atom = 154.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.65654363785, Press = -0.612978158117385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13726.067 -13726.067 -13792.281 -13792.281 256.25388 256.25388 31269.205 31269.205 -226.78198 -226.78198 50000 -13727.007 -13727.007 -13792.591 -13792.591 253.81697 253.81697 31292.704 31292.704 -2828.8425 -2828.8425 Loop time of 11.2361 on 1 procs for 1000 steps with 2000 atoms Performance: 7.689 ns/day, 3.121 hours/ns, 88.999 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.946 | 10.946 | 10.946 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032003 | 0.032003 | 0.032003 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20587 | 0.20587 | 0.20587 | 0.0 | 1.83 Other | | 0.0519 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308166 ave 308166 max 308166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308166 Ave neighs/atom = 154.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.626830897531, Press = 0.61234664509944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13727.007 -13727.007 -13792.591 -13792.591 253.81697 253.81697 31292.704 31292.704 -2828.8425 -2828.8425 51000 -13727.731 -13727.731 -13791.879 -13791.879 248.25995 248.25995 31265.913 31265.913 -31.179543 -31.179543 Loop time of 11.2593 on 1 procs for 1000 steps with 2000 atoms Performance: 7.674 ns/day, 3.128 hours/ns, 88.816 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.989 | 10.989 | 10.989 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072346 | 0.072346 | 0.072346 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1654 | 0.1654 | 0.1654 | 0.0 | 1.47 Other | | 0.03203 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307298 ave 307298 max 307298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307298 Ave neighs/atom = 153.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.613650826596, Press = 1.4762829356654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13727.731 -13727.731 -13791.879 -13791.879 248.25995 248.25995 31265.913 31265.913 -31.179543 -31.179543 52000 -13724.473 -13724.473 -13790.241 -13790.241 254.53145 254.53145 31238.624 31238.624 3300.9929 3300.9929 Loop time of 10.6487 on 1 procs for 1000 steps with 2000 atoms Performance: 8.114 ns/day, 2.958 hours/ns, 93.908 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.398 | 10.398 | 10.398 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092348 | 0.092348 | 0.092348 | 0.0 | 0.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12638 | 0.12638 | 0.12638 | 0.0 | 1.19 Other | | 0.03188 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308150 ave 308150 max 308150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308150 Ave neighs/atom = 154.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.632931401582, Press = 0.435683743197777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13724.473 -13724.473 -13790.241 -13790.241 254.53145 254.53145 31238.624 31238.624 3300.9929 3300.9929 53000 -13726.709 -13726.709 -13792.953 -13792.953 256.37311 256.37311 31260.229 31260.229 641.09265 641.09265 Loop time of 8.97222 on 1 procs for 1000 steps with 2000 atoms Performance: 9.630 ns/day, 2.492 hours/ns, 111.455 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7522 | 8.7522 | 8.7522 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0324 | 0.0324 | 0.0324 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17577 | 0.17577 | 0.17577 | 0.0 | 1.96 Other | | 0.01178 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309128 ave 309128 max 309128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309128 Ave neighs/atom = 154.564 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.646482530423, Press = 0.247829055308477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13726.709 -13726.709 -13792.953 -13792.953 256.37311 256.37311 31260.229 31260.229 641.09265 641.09265 54000 -13725.825 -13725.825 -13791.029 -13791.029 252.34828 252.34828 31275.41 31275.41 -854.11259 -854.11259 Loop time of 7.74347 on 1 procs for 1000 steps with 2000 atoms Performance: 11.158 ns/day, 2.151 hours/ns, 129.141 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5945 | 7.5945 | 7.5945 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051792 | 0.051792 | 0.051792 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085415 | 0.085415 | 0.085415 | 0.0 | 1.10 Other | | 0.01177 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308554 ave 308554 max 308554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308554 Ave neighs/atom = 154.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.708884918563, Press = 0.368680998483176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13725.825 -13725.825 -13791.029 -13791.029 252.34828 252.34828 31275.41 31275.41 -854.11259 -854.11259 55000 -13726.662 -13726.662 -13792.36 -13792.36 254.25868 254.25868 31289.986 31289.986 -2606.7075 -2606.7075 Loop time of 8.67858 on 1 procs for 1000 steps with 2000 atoms Performance: 9.956 ns/day, 2.411 hours/ns, 115.226 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5092 | 8.5092 | 8.5092 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051833 | 0.051833 | 0.051833 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1059 | 0.1059 | 0.1059 | 0.0 | 1.22 Other | | 0.01157 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307644 ave 307644 max 307644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307644 Ave neighs/atom = 153.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.712016714908, Press = 1.70180368905943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13726.662 -13726.662 -13792.36 -13792.36 254.25868 254.25868 31289.986 31289.986 -2606.7075 -2606.7075 56000 -13726.306 -13726.306 -13789.679 -13789.679 245.25731 245.25731 31234.939 31234.939 3611.2865 3611.2865 Loop time of 10.2629 on 1 procs for 1000 steps with 2000 atoms Performance: 8.419 ns/day, 2.851 hours/ns, 97.439 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.003 | 10.003 | 10.003 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092253 | 0.092253 | 0.092253 | 0.0 | 0.90 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.13551 | 0.13551 | 0.13551 | 0.0 | 1.32 Other | | 0.03183 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307406 ave 307406 max 307406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307406 Ave neighs/atom = 153.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.699978368226, Press = 0.901807852597314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13726.306 -13726.306 -13789.679 -13789.679 245.25731 245.25731 31234.939 31234.939 3611.2865 3611.2865 57000 -13727.156 -13727.156 -13790.361 -13790.361 244.60796 244.60796 31253.995 31253.995 1543.1196 1543.1196 Loop time of 9.48926 on 1 procs for 1000 steps with 2000 atoms Performance: 9.105 ns/day, 2.636 hours/ns, 105.382 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2588 | 9.2588 | 9.2588 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092136 | 0.092136 | 0.092136 | 0.0 | 0.97 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12652 | 0.12652 | 0.12652 | 0.0 | 1.33 Other | | 0.01179 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308940 ave 308940 max 308940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308940 Ave neighs/atom = 154.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.670406414564, Press = 0.617811783701715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13727.156 -13727.156 -13790.361 -13790.361 244.60796 244.60796 31253.995 31253.995 1543.1196 1543.1196 58000 -13728.113 -13728.113 -13793.774 -13793.774 254.11418 254.11418 31227.869 31227.869 4021.7225 4021.7225 Loop time of 7.83171 on 1 procs for 1000 steps with 2000 atoms Performance: 11.032 ns/day, 2.175 hours/ns, 127.686 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6614 | 7.6614 | 7.6614 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051964 | 0.051964 | 0.051964 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10674 | 0.10674 | 0.10674 | 0.0 | 1.36 Other | | 0.01161 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308462 ave 308462 max 308462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308462 Ave neighs/atom = 154.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.695322074041, Press = 1.18120251404326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13728.113 -13728.113 -13793.774 -13793.774 254.11418 254.11418 31227.869 31227.869 4021.7225 4021.7225 59000 -13724.155 -13724.155 -13790.846 -13790.846 258.10177 258.10177 31254.335 31254.335 1440.0182 1440.0182 Loop time of 6.84222 on 1 procs for 1000 steps with 2000 atoms Performance: 12.627 ns/day, 1.901 hours/ns, 146.151 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6704 | 6.6704 | 6.6704 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053656 | 0.053656 | 0.053656 | 0.0 | 0.78 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10626 | 0.10626 | 0.10626 | 0.0 | 1.55 Other | | 0.0119 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309498 ave 309498 max 309498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309498 Ave neighs/atom = 154.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.726416847981, Press = -0.520824001922673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13724.155 -13724.155 -13790.846 -13790.846 258.10177 258.10177 31254.335 31254.335 1440.0182 1440.0182 60000 -13725.631 -13725.631 -13791.244 -13791.244 253.92965 253.92965 31279.3 31279.3 -1359.3613 -1359.3613 Loop time of 8.60154 on 1 procs for 1000 steps with 2000 atoms Performance: 10.045 ns/day, 2.389 hours/ns, 116.258 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4001 | 8.4001 | 8.4001 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062592 | 0.062592 | 0.062592 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12693 | 0.12693 | 0.12693 | 0.0 | 1.48 Other | | 0.01186 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308404 ave 308404 max 308404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308404 Ave neighs/atom = 154.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.718712179215, Press = 0.312019841292276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13725.631 -13725.631 -13791.244 -13791.244 253.92965 253.92965 31279.3 31279.3 -1359.3613 -1359.3613 61000 -13727.892 -13727.892 -13791.715 -13791.715 247.0006 247.0006 31268.776 31268.776 -243.12904 -243.12904 Loop time of 7.25758 on 1 procs for 1000 steps with 2000 atoms Performance: 11.905 ns/day, 2.016 hours/ns, 137.787 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1256 | 7.1256 | 7.1256 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031431 | 0.031431 | 0.031431 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088894 | 0.088894 | 0.088894 | 0.0 | 1.22 Other | | 0.01159 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307916 ave 307916 max 307916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307916 Ave neighs/atom = 153.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.726913158218, Press = 1.43976869116948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13727.892 -13727.892 -13791.715 -13791.715 247.0006 247.0006 31268.776 31268.776 -243.12904 -243.12904 62000 -13726.33 -13726.33 -13792.45 -13792.45 255.88986 255.88986 31236.975 31236.975 3210.2914 3210.2914 Loop time of 8.30161 on 1 procs for 1000 steps with 2000 atoms Performance: 10.408 ns/day, 2.306 hours/ns, 120.459 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1323 | 8.1323 | 8.1323 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051477 | 0.051477 | 0.051477 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1061 | 0.1061 | 0.1061 | 0.0 | 1.28 Other | | 0.01167 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308256 ave 308256 max 308256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308256 Ave neighs/atom = 154.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.770675791155, Press = 0.686474221228851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13726.33 -13726.33 -13792.45 -13792.45 255.88986 255.88986 31236.975 31236.975 3210.2914 3210.2914 63000 -13727.682 -13727.682 -13792.087 -13792.087 249.25595 249.25595 31249.298 31249.298 1883.5457 1883.5457 Loop time of 7.33955 on 1 procs for 1000 steps with 2000 atoms Performance: 11.772 ns/day, 2.039 hours/ns, 136.248 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1498 | 7.1498 | 7.1498 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031659 | 0.031659 | 0.031659 | 0.0 | 0.43 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12637 | 0.12637 | 0.12637 | 0.0 | 1.72 Other | | 0.03174 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309192 ave 309192 max 309192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309192 Ave neighs/atom = 154.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.792393417295, Press = 0.084347567073993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13727.682 -13727.682 -13792.087 -13792.087 249.25595 249.25595 31249.298 31249.298 1883.5457 1883.5457 64000 -13722.588 -13722.588 -13789.24 -13789.24 257.95086 257.95086 31270.459 31270.459 -54.060994 -54.060994 Loop time of 9.69756 on 1 procs for 1000 steps with 2000 atoms Performance: 8.909 ns/day, 2.694 hours/ns, 103.119 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4658 | 9.4658 | 9.4658 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052343 | 0.052343 | 0.052343 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12746 | 0.12746 | 0.12746 | 0.0 | 1.31 Other | | 0.05196 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308862 ave 308862 max 308862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308862 Ave neighs/atom = 154.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.828886558081, Press = 0.0902007562228367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13722.588 -13722.588 -13789.24 -13789.24 257.95086 257.95086 31270.459 31270.459 -54.060994 -54.060994 65000 -13727.085 -13727.085 -13792.282 -13792.282 252.32224 252.32224 31282.593 31282.593 -1780.0057 -1780.0057 Loop time of 9.82423 on 1 procs for 1000 steps with 2000 atoms Performance: 8.795 ns/day, 2.729 hours/ns, 101.789 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5299 | 9.5299 | 9.5299 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092665 | 0.092665 | 0.092665 | 0.0 | 0.94 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18961 | 0.18961 | 0.18961 | 0.0 | 1.93 Other | | 0.01206 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307838 ave 307838 max 307838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307838 Ave neighs/atom = 153.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.85138261199, Press = 0.48851016224945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13727.085 -13727.085 -13792.282 -13792.282 252.32224 252.32224 31282.593 31282.593 -1780.0057 -1780.0057 66000 -13724.673 -13724.673 -13791.683 -13791.683 259.33753 259.33753 31252.956 31252.956 1565.8373 1565.8373 Loop time of 10.3845 on 1 procs for 1000 steps with 2000 atoms Performance: 8.320 ns/day, 2.885 hours/ns, 96.297 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.061 | 10.061 | 10.061 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032958 | 0.032958 | 0.032958 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23874 | 0.23874 | 0.23874 | 0.0 | 2.30 Other | | 0.05197 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307536 ave 307536 max 307536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307536 Ave neighs/atom = 153.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881722460051, Press = 0.391297037701275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13724.673 -13724.673 -13791.683 -13791.683 259.33753 259.33753 31252.956 31252.956 1565.8373 1565.8373 67000 -13726.505 -13726.505 -13790.441 -13790.441 247.43981 247.43981 31303.306 31303.306 -3741.8016 -3741.8016 Loop time of 10.1396 on 1 procs for 1000 steps with 2000 atoms Performance: 8.521 ns/day, 2.817 hours/ns, 98.624 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.883 | 9.883 | 9.883 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034133 | 0.034133 | 0.034133 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21026 | 0.21026 | 0.21026 | 0.0 | 2.07 Other | | 0.01217 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308578 ave 308578 max 308578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308578 Ave neighs/atom = 154.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.894621255627, Press = 0.205682770502124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13726.505 -13726.505 -13790.441 -13790.441 247.43981 247.43981 31303.306 31303.306 -3741.8016 -3741.8016 68000 -13724.165 -13724.165 -13790.962 -13790.962 258.51235 258.51235 31244.472 31244.472 2587.5286 2587.5286 Loop time of 10.036 on 1 procs for 1000 steps with 2000 atoms Performance: 8.609 ns/day, 2.788 hours/ns, 99.641 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8417 | 9.8417 | 9.8417 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09283 | 0.09283 | 0.09283 | 0.0 | 0.92 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089524 | 0.089524 | 0.089524 | 0.0 | 0.89 Other | | 0.01198 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307082 ave 307082 max 307082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307082 Ave neighs/atom = 153.541 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.942085038171, Press = 1.16975683078276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13724.165 -13724.165 -13790.962 -13790.962 258.51235 258.51235 31244.472 31244.472 2587.5286 2587.5286 69000 -13727.398 -13727.398 -13792.333 -13792.333 251.30643 251.30643 31256.936 31256.936 939.51103 939.51103 Loop time of 9.95164 on 1 procs for 1000 steps with 2000 atoms Performance: 8.682 ns/day, 2.764 hours/ns, 100.486 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6774 | 9.6774 | 9.6774 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13321 | 0.13321 | 0.13321 | 0.0 | 1.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10889 | 0.10889 | 0.10889 | 0.0 | 1.09 Other | | 0.03215 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308910 ave 308910 max 308910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308910 Ave neighs/atom = 154.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 31266.9008057566 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0