# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.6709064245224*${_u_distance} variable latticeconst_converted equal 5.6709064245224*1 lattice fcc ${latticeconst_converted} lattice fcc 5.6709064245224 Lattice spacing in x,y,z = 5.67091 5.67091 5.67091 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.7091 56.7091 56.7091) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000461817 secs variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 # specify which KIM Model to use pair_style kim EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ca mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 182371.698630237 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 182371.698630237/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 182371.698630237/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 182371.698630237/(1*1*${_u_distance}) variable V0_metal equal 182371.698630237/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 182371.698630237*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 182371.698630237 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11 ghost atom cutoff = 11 binsize = 5.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -5590.4468 -5590.4468 -5762.6558 -5762.6558 333.15 333.15 182371.7 182371.7 1008.5934 1008.5934 1000 -5367.0361 -5367.0361 -5546.6415 -5546.6415 347.45879 347.45879 188502.58 188502.58 -682.83536 -682.83536 Loop time of 30.1075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.363 hours/ns, 33.214 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.474 | 29.474 | 29.474 | 0.0 | 97.90 Neigh | 0.25362 | 0.25362 | 0.25362 | 0.0 | 0.84 Comm | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.40 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23897 | 0.23897 | 0.23897 | 0.0 | 0.79 Other | | 0.01885 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518942 ave 518942 max 518942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518942 Ave neighs/atom = 129.736 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -5367.0361 -5367.0361 -5546.6415 -5546.6415 347.45879 347.45879 188502.58 188502.58 -682.83536 -682.83536 2000 -5380.1325 -5380.1325 -5552.2141 -5552.2141 332.90347 332.90347 188074.89 188074.89 -11.040993 -11.040993 Loop time of 30.1474 on 1 procs for 1000 steps with 4000 atoms Performance: 2.866 ns/day, 8.374 hours/ns, 33.170 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.4 | 29.4 | 29.4 | 0.0 | 97.52 Neigh | 0.30865 | 0.30865 | 0.30865 | 0.0 | 1.02 Comm | 0.1016 | 0.1016 | 0.1016 | 0.0 | 0.34 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.3186 | 0.3186 | 0.3186 | 0.0 | 1.06 Other | | 0.01864 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518578 ave 518578 max 518578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518578 Ave neighs/atom = 129.644 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -5380.1325 -5380.1325 -5552.2141 -5552.2141 332.90347 332.90347 188074.89 188074.89 -11.040993 -11.040993 3000 -5383.036 -5383.036 -5557.1394 -5557.1394 336.81489 336.81489 188135.49 188135.49 -85.613406 -85.613406 Loop time of 30.107 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.363 hours/ns, 33.215 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.317 | 29.317 | 29.317 | 0.0 | 97.38 Neigh | 0.36052 | 0.36052 | 0.36052 | 0.0 | 1.20 Comm | 0.061381 | 0.061381 | 0.061381 | 0.0 | 0.20 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.30892 | 0.30892 | 0.30892 | 0.0 | 1.03 Other | | 0.05869 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519514 ave 519514 max 519514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519514 Ave neighs/atom = 129.879 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -5383.036 -5383.036 -5557.1394 -5557.1394 336.81489 336.81489 188135.49 188135.49 -85.613406 -85.613406 4000 -5377.8579 -5377.8579 -5550.0277 -5550.0277 333.07424 333.07424 188249.49 188249.49 138.28673 138.28673 Loop time of 27.4433 on 1 procs for 1000 steps with 4000 atoms Performance: 3.148 ns/day, 7.623 hours/ns, 36.439 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.673 | 26.673 | 26.673 | 0.0 | 97.19 Neigh | 0.24081 | 0.24081 | 0.24081 | 0.0 | 0.88 Comm | 0.081182 | 0.081182 | 0.081182 | 0.0 | 0.30 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.38951 | 0.38951 | 0.38951 | 0.0 | 1.42 Other | | 0.0588 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518010 ave 518010 max 518010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518010 Ave neighs/atom = 129.502 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -5377.8579 -5377.8579 -5550.0277 -5550.0277 333.07424 333.07424 188249.49 188249.49 138.28673 138.28673 5000 -5380.3258 -5380.3258 -5549.3118 -5549.3118 326.9148 326.9148 188377.81 188377.81 -124.87869 -124.87869 Loop time of 27.2637 on 1 procs for 1000 steps with 4000 atoms Performance: 3.169 ns/day, 7.573 hours/ns, 36.679 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.588 | 26.588 | 26.588 | 0.0 | 97.52 Neigh | 0.2789 | 0.2789 | 0.2789 | 0.0 | 1.02 Comm | 0.081318 | 0.081318 | 0.081318 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2968 | 0.2968 | 0.2968 | 0.0 | 1.09 Other | | 0.01855 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518662 ave 518662 max 518662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518662 Ave neighs/atom = 129.666 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.185842801408, Press = 81.5854521105086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -5380.3258 -5380.3258 -5549.3118 -5549.3118 326.9148 326.9148 188377.81 188377.81 -124.87869 -124.87869 6000 -5372.769 -5372.769 -5547.199 -5547.199 337.4467 337.4467 188404.4 188404.4 42.239893 42.239893 Loop time of 25.7436 on 1 procs for 1000 steps with 4000 atoms Performance: 3.356 ns/day, 7.151 hours/ns, 38.845 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.105 | 25.105 | 25.105 | 0.0 | 97.52 Neigh | 0.30716 | 0.30716 | 0.30716 | 0.0 | 1.19 Comm | 0.091458 | 0.091458 | 0.091458 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22138 | 0.22138 | 0.22138 | 0.0 | 0.86 Other | | 0.01898 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516644 ave 516644 max 516644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516644 Ave neighs/atom = 129.161 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.587117610064, Press = -3.20681892286804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -5372.769 -5372.769 -5547.199 -5547.199 337.4467 337.4467 188404.4 188404.4 42.239893 42.239893 7000 -5384.9368 -5384.9368 -5551.9449 -5551.9449 323.08836 323.08836 188364.61 188364.61 -133.77499 -133.77499 Loop time of 25.0572 on 1 procs for 1000 steps with 4000 atoms Performance: 3.448 ns/day, 6.960 hours/ns, 39.909 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.443 | 24.443 | 24.443 | 0.0 | 97.55 Neigh | 0.24517 | 0.24517 | 0.24517 | 0.0 | 0.98 Comm | 0.10145 | 0.10145 | 0.10145 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24904 | 0.24904 | 0.24904 | 0.0 | 0.99 Other | | 0.01899 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517946 ave 517946 max 517946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517946 Ave neighs/atom = 129.487 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.352706208735, Press = 0.180080949074313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -5384.9368 -5384.9368 -5551.9449 -5551.9449 323.08836 323.08836 188364.61 188364.61 -133.77499 -133.77499 8000 -5375.7352 -5375.7352 -5547.3144 -5547.3144 331.93158 331.93158 188168.08 188168.08 242.77191 242.77191 Loop time of 24.9217 on 1 procs for 1000 steps with 4000 atoms Performance: 3.467 ns/day, 6.923 hours/ns, 40.126 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.342 | 24.342 | 24.342 | 0.0 | 97.67 Neigh | 0.24728 | 0.24728 | 0.24728 | 0.0 | 0.99 Comm | 0.061748 | 0.061748 | 0.061748 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2517 | 0.2517 | 0.2517 | 0.0 | 1.01 Other | | 0.01872 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518144 ave 518144 max 518144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518144 Ave neighs/atom = 129.536 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142702733908, Press = 0.840146730538953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -5375.7352 -5375.7352 -5547.3144 -5547.3144 331.93158 331.93158 188168.08 188168.08 242.77191 242.77191 9000 -5376.7105 -5376.7105 -5552.2716 -5552.2716 339.63473 339.63473 188120.36 188120.36 0.88292187 0.88292187 Loop time of 22.6235 on 1 procs for 1000 steps with 4000 atoms Performance: 3.819 ns/day, 6.284 hours/ns, 44.202 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.004 | 22.004 | 22.004 | 0.0 | 97.26 Neigh | 0.31824 | 0.31824 | 0.31824 | 0.0 | 1.41 Comm | 0.04111 | 0.04111 | 0.04111 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2413 | 0.2413 | 0.2413 | 0.0 | 1.07 Other | | 0.01878 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519130 ave 519130 max 519130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519130 Ave neighs/atom = 129.782 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.329255852102, Press = 2.26286215356727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -5376.7105 -5376.7105 -5552.2716 -5552.2716 339.63473 339.63473 188120.36 188120.36 0.88292187 0.88292187 10000 -5379.1632 -5379.1632 -5549.4803 -5549.4803 329.4901 329.4901 188232.02 188232.02 141.78338 141.78338 Loop time of 31.1747 on 1 procs for 1000 steps with 4000 atoms Performance: 2.771 ns/day, 8.660 hours/ns, 32.077 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.285 | 30.285 | 30.285 | 0.0 | 97.15 Neigh | 0.39224 | 0.39224 | 0.39224 | 0.0 | 1.26 Comm | 0.13886 | 0.13886 | 0.13886 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32001 | 0.32001 | 0.32001 | 0.0 | 1.03 Other | | 0.03863 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518804 ave 518804 max 518804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518804 Ave neighs/atom = 129.701 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211237901702, Press = 2.76356356167044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -5379.1632 -5379.1632 -5549.4803 -5549.4803 329.4901 329.4901 188232.02 188232.02 141.78338 141.78338 11000 -5379.1499 -5379.1499 -5550.6231 -5550.6231 331.72647 331.72647 188348.1 188348.1 -139.06066 -139.06066 Loop time of 34.6262 on 1 procs for 1000 steps with 4000 atoms Performance: 2.495 ns/day, 9.618 hours/ns, 28.880 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.704 | 33.704 | 33.704 | 0.0 | 97.34 Neigh | 0.43068 | 0.43068 | 0.43068 | 0.0 | 1.24 Comm | 0.081124 | 0.081124 | 0.081124 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36223 | 0.36223 | 0.36223 | 0.0 | 1.05 Other | | 0.04855 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518494 ave 518494 max 518494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518494 Ave neighs/atom = 129.624 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.212289056435, Press = 3.63121610547648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -5379.1499 -5379.1499 -5550.6231 -5550.6231 331.72647 331.72647 188348.1 188348.1 -139.06066 -139.06066 12000 -5379.496 -5379.496 -5550.9772 -5550.9772 331.742 331.742 188559.61 188559.61 -440.60152 -440.60152 Loop time of 32.8683 on 1 procs for 1000 steps with 4000 atoms Performance: 2.629 ns/day, 9.130 hours/ns, 30.424 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.094 | 32.094 | 32.094 | 0.0 | 97.65 Neigh | 0.35135 | 0.35135 | 0.35135 | 0.0 | 1.07 Comm | 0.10153 | 0.10153 | 0.10153 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30254 | 0.30254 | 0.30254 | 0.0 | 0.92 Other | | 0.01848 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518334 ave 518334 max 518334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518334 Ave neighs/atom = 129.583 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.294219966544, Press = 0.667190021882855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -5379.496 -5379.496 -5550.9772 -5550.9772 331.742 331.742 188559.61 188559.61 -440.60152 -440.60152 13000 -5372.8965 -5372.8965 -5544.1244 -5544.1244 331.25196 331.25196 188636.98 188636.98 -319.78036 -319.78036 Loop time of 33.1922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.603 ns/day, 9.220 hours/ns, 30.128 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.255 | 32.255 | 32.255 | 0.0 | 97.18 Neigh | 0.34762 | 0.34762 | 0.34762 | 0.0 | 1.05 Comm | 0.10109 | 0.10109 | 0.10109 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43954 | 0.43954 | 0.43954 | 0.0 | 1.32 Other | | 0.04877 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518076 ave 518076 max 518076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518076 Ave neighs/atom = 129.519 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.456999788973, Press = -0.810917523242074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -5372.8965 -5372.8965 -5544.1244 -5544.1244 331.25196 331.25196 188636.98 188636.98 -319.78036 -319.78036 14000 -5378.7943 -5378.7943 -5551.0314 -5551.0314 333.20441 333.20441 188113.85 188113.85 154.71767 154.71767 Loop time of 30.3918 on 1 procs for 1000 steps with 4000 atoms Performance: 2.843 ns/day, 8.442 hours/ns, 32.904 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.707 | 29.707 | 29.707 | 0.0 | 97.75 Neigh | 0.31427 | 0.31427 | 0.31427 | 0.0 | 1.03 Comm | 0.040717 | 0.040717 | 0.040717 | 0.0 | 0.13 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31155 | 0.31155 | 0.31155 | 0.0 | 1.03 Other | | 0.01846 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517900 ave 517900 max 517900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517900 Ave neighs/atom = 129.475 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.58944000347, Press = 0.864629195746757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -5378.7943 -5378.7943 -5551.0314 -5551.0314 333.20441 333.20441 188113.85 188113.85 154.71767 154.71767 15000 -5378.323 -5378.323 -5549.5324 -5549.5324 331.21617 331.21617 188428.92 188428.92 -15.594374 -15.594374 Loop time of 31.0398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.784 ns/day, 8.622 hours/ns, 32.217 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.238 | 30.238 | 30.238 | 0.0 | 97.42 Neigh | 0.36367 | 0.36367 | 0.36367 | 0.0 | 1.17 Comm | 0.061696 | 0.061696 | 0.061696 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35769 | 0.35769 | 0.35769 | 0.0 | 1.15 Other | | 0.01845 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518152 ave 518152 max 518152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518152 Ave neighs/atom = 129.538 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.448408736187, Press = 0.276160794106856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -5378.323 -5378.323 -5549.5324 -5549.5324 331.21617 331.21617 188428.92 188428.92 -15.594374 -15.594374 16000 -5374.4924 -5374.4924 -5547.6306 -5547.6306 334.94754 334.94754 188307.99 188307.99 173.36976 173.36976 Loop time of 31.4708 on 1 procs for 1000 steps with 4000 atoms Performance: 2.745 ns/day, 8.742 hours/ns, 31.775 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.765 | 30.765 | 30.765 | 0.0 | 97.76 Neigh | 0.2928 | 0.2928 | 0.2928 | 0.0 | 0.93 Comm | 0.071083 | 0.071083 | 0.071083 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25299 | 0.25299 | 0.25299 | 0.0 | 0.80 Other | | 0.08868 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517616 ave 517616 max 517616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517616 Ave neighs/atom = 129.404 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.513716880869, Press = 0.42790279716694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -5374.4924 -5374.4924 -5547.6306 -5547.6306 334.94754 334.94754 188307.99 188307.99 173.36976 173.36976 17000 -5379.5233 -5379.5233 -5552.5692 -5552.5692 334.76895 334.76895 187955.78 187955.78 420.76083 420.76083 Loop time of 32.2216 on 1 procs for 1000 steps with 4000 atoms Performance: 2.681 ns/day, 8.950 hours/ns, 31.035 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.464 | 31.464 | 31.464 | 0.0 | 97.65 Neigh | 0.31467 | 0.31467 | 0.31467 | 0.0 | 0.98 Comm | 0.10124 | 0.10124 | 0.10124 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30249 | 0.30249 | 0.30249 | 0.0 | 0.94 Other | | 0.03886 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516768 ave 516768 max 516768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516768 Ave neighs/atom = 129.192 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.619169648326, Press = -0.374640796933051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -5379.5233 -5379.5233 -5552.5692 -5552.5692 334.76895 334.76895 187955.78 187955.78 420.76083 420.76083 18000 -5378.3782 -5378.3782 -5551.7087 -5551.7087 335.31948 335.31948 188567.33 188567.33 -371.28824 -371.28824 Loop time of 32.542 on 1 procs for 1000 steps with 4000 atoms Performance: 2.655 ns/day, 9.039 hours/ns, 30.729 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.833 | 31.833 | 31.833 | 0.0 | 97.82 Neigh | 0.3075 | 0.3075 | 0.3075 | 0.0 | 0.94 Comm | 0.081198 | 0.081198 | 0.081198 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26197 | 0.26197 | 0.26197 | 0.0 | 0.81 Other | | 0.0587 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517410 ave 517410 max 517410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517410 Ave neighs/atom = 129.352 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.55563124421, Press = -0.20555410262411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -5378.3782 -5378.3782 -5551.7087 -5551.7087 335.31948 335.31948 188567.33 188567.33 -371.28824 -371.28824 19000 -5379.0445 -5379.0445 -5549.3961 -5549.3961 329.55676 329.55676 188371.03 188371.03 -47.570564 -47.570564 Loop time of 31.4252 on 1 procs for 1000 steps with 4000 atoms Performance: 2.749 ns/day, 8.729 hours/ns, 31.822 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.691 | 30.691 | 30.691 | 0.0 | 97.66 Neigh | 0.30002 | 0.30002 | 0.30002 | 0.0 | 0.95 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29062 | 0.29062 | 0.29062 | 0.0 | 0.92 Other | | 0.04217 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517178 ave 517178 max 517178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517178 Ave neighs/atom = 129.294 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.564799686629, Press = -0.100101745594046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -5379.0445 -5379.0445 -5549.3961 -5549.3961 329.55676 329.55676 188371.03 188371.03 -47.570564 -47.570564 20000 -5375.9302 -5375.9302 -5548.424 -5548.424 333.70095 333.70095 188485.82 188485.82 -19.657587 -19.657587 Loop time of 29.8559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.894 ns/day, 8.293 hours/ns, 33.494 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.046 | 29.046 | 29.046 | 0.0 | 97.29 Neigh | 0.28449 | 0.28449 | 0.28449 | 0.0 | 0.95 Comm | 0.08132 | 0.08132 | 0.08132 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4257 | 0.4257 | 0.4257 | 0.0 | 1.43 Other | | 0.01848 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516666 ave 516666 max 516666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516666 Ave neighs/atom = 129.167 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.656055350626, Press = 1.0147033020663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -5375.9302 -5375.9302 -5548.424 -5548.424 333.70095 333.70095 188485.82 188485.82 -19.657587 -19.657587 21000 -5380.4633 -5380.4633 -5549.37 -5549.37 326.76139 326.76139 188494.39 188494.39 -83.545955 -83.545955 Loop time of 29.8844 on 1 procs for 1000 steps with 4000 atoms Performance: 2.891 ns/day, 8.301 hours/ns, 33.462 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.104 | 29.104 | 29.104 | 0.0 | 97.39 Neigh | 0.30961 | 0.30961 | 0.30961 | 0.0 | 1.04 Comm | 0.080973 | 0.080973 | 0.080973 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35104 | 0.35104 | 0.35104 | 0.0 | 1.17 Other | | 0.03863 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518900 ave 518900 max 518900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518900 Ave neighs/atom = 129.725 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.60581373651, Press = 1.31278557791288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -5380.4633 -5380.4633 -5549.37 -5549.37 326.76139 326.76139 188494.39 188494.39 -83.545955 -83.545955 22000 -5378.9882 -5378.9882 -5547.8203 -5547.8203 326.61711 326.61711 188377.68 188377.68 -69.677251 -69.677251 Loop time of 30.3219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.423 hours/ns, 32.979 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.615 | 29.615 | 29.615 | 0.0 | 97.67 Neigh | 0.26341 | 0.26341 | 0.26341 | 0.0 | 0.87 Comm | 0.14122 | 0.14122 | 0.14122 | 0.0 | 0.47 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.28365 | 0.28365 | 0.28365 | 0.0 | 0.94 Other | | 0.01879 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517086 ave 517086 max 517086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517086 Ave neighs/atom = 129.272 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.668219934073, Press = 0.546956685473141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -5378.9882 -5378.9882 -5547.8203 -5547.8203 326.61711 326.61711 188377.68 188377.68 -69.677251 -69.677251 23000 -5379.4722 -5379.4722 -5549.4199 -5549.4199 328.77533 328.77533 188376.93 188376.93 -117.75432 -117.75432 Loop time of 30.1789 on 1 procs for 1000 steps with 4000 atoms Performance: 2.863 ns/day, 8.383 hours/ns, 33.136 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.352 | 29.352 | 29.352 | 0.0 | 97.26 Neigh | 0.36544 | 0.36544 | 0.36544 | 0.0 | 1.21 Comm | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30162 | 0.30162 | 0.30162 | 0.0 | 1.00 Other | | 0.03865 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517318 ave 517318 max 517318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517318 Ave neighs/atom = 129.329 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.622132665482, Press = -0.120886010361536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -5379.4722 -5379.4722 -5549.4199 -5549.4199 328.77533 328.77533 188376.93 188376.93 -117.75432 -117.75432 24000 -5375.636 -5375.636 -5547.8666 -5547.8666 333.19175 333.19175 188179.1 188179.1 169.80765 169.80765 Loop time of 30.2887 on 1 procs for 1000 steps with 4000 atoms Performance: 2.853 ns/day, 8.414 hours/ns, 33.016 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.448 | 29.448 | 29.448 | 0.0 | 97.22 Neigh | 0.29819 | 0.29819 | 0.29819 | 0.0 | 0.98 Comm | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38245 | 0.38245 | 0.38245 | 0.0 | 1.26 Other | | 0.03876 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516348 ave 516348 max 516348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516348 Ave neighs/atom = 129.087 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.596901421262, Press = -0.477116694387264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -5375.636 -5375.636 -5547.8666 -5547.8666 333.19175 333.19175 188179.1 188179.1 169.80765 169.80765 25000 -5380.234 -5380.234 -5551.8524 -5551.8524 332.00743 332.00743 188006 188006 319.03997 319.03997 Loop time of 30.1493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.866 ns/day, 8.375 hours/ns, 33.168 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.344 | 29.344 | 29.344 | 0.0 | 97.33 Neigh | 0.30385 | 0.30385 | 0.30385 | 0.0 | 1.01 Comm | 0.16169 | 0.16169 | 0.16169 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30155 | 0.30155 | 0.30155 | 0.0 | 1.00 Other | | 0.03866 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518606 ave 518606 max 518606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518606 Ave neighs/atom = 129.651 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.572861200813, Press = 0.887143192917959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -5380.234 -5380.234 -5551.8524 -5551.8524 332.00743 332.00743 188006 188006 319.03997 319.03997 26000 -5378.361 -5378.361 -5550.2846 -5550.2846 332.5979 332.5979 188424.05 188424.05 -195.14824 -195.14824 Loop time of 29.9788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.882 ns/day, 8.327 hours/ns, 33.357 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.24 | 29.24 | 29.24 | 0.0 | 97.54 Neigh | 0.27642 | 0.27642 | 0.27642 | 0.0 | 0.92 Comm | 0.10119 | 0.10119 | 0.10119 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30214 | 0.30214 | 0.30214 | 0.0 | 1.01 Other | | 0.05888 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517544 ave 517544 max 517544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517544 Ave neighs/atom = 129.386 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.605638805687, Press = 0.146607121044505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -5378.361 -5378.361 -5550.2846 -5550.2846 332.5979 332.5979 188424.05 188424.05 -195.14824 -195.14824 27000 -5379.0771 -5379.0771 -5550.8933 -5550.8933 332.39013 332.39013 188662.08 188662.08 -435.83012 -435.83012 Loop time of 30.0419 on 1 procs for 1000 steps with 4000 atoms Performance: 2.876 ns/day, 8.345 hours/ns, 33.287 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.272 | 29.272 | 29.272 | 0.0 | 97.44 Neigh | 0.36731 | 0.36731 | 0.36731 | 0.0 | 1.22 Comm | 0.061259 | 0.061259 | 0.061259 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30212 | 0.30212 | 0.30212 | 0.0 | 1.01 Other | | 0.03878 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516250 ave 516250 max 516250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516250 Ave neighs/atom = 129.062 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.584805171701, Press = 0.421116695454424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -5379.0771 -5379.0771 -5550.8933 -5550.8933 332.39013 332.39013 188662.08 188662.08 -435.83012 -435.83012 28000 -5381.0566 -5381.0566 -5554.4263 -5554.4263 335.39544 335.39544 188130.76 188130.76 225.26531 225.26531 Loop time of 29.9563 on 1 procs for 1000 steps with 4000 atoms Performance: 2.884 ns/day, 8.321 hours/ns, 33.382 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.168 | 29.168 | 29.168 | 0.0 | 97.37 Neigh | 0.28376 | 0.28376 | 0.28376 | 0.0 | 0.95 Comm | 0.04158 | 0.04158 | 0.04158 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34388 | 0.34388 | 0.34388 | 0.0 | 1.15 Other | | 0.119 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515654 ave 515654 max 515654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515654 Ave neighs/atom = 128.913 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.581317584232, Press = -0.991900393779086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -5381.0566 -5381.0566 -5554.4263 -5554.4263 335.39544 335.39544 188130.76 188130.76 225.26531 225.26531 29000 -5381.3146 -5381.3146 -5553.9501 -5553.9501 333.97495 333.97495 188032.8 188032.8 269.60864 269.60864 Loop time of 30.1812 on 1 procs for 1000 steps with 4000 atoms Performance: 2.863 ns/day, 8.384 hours/ns, 33.133 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.341 | 29.341 | 29.341 | 0.0 | 97.22 Neigh | 0.28872 | 0.28872 | 0.28872 | 0.0 | 0.96 Comm | 0.2013 | 0.2013 | 0.2013 | 0.0 | 0.67 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29117 | 0.29117 | 0.29117 | 0.0 | 0.96 Other | | 0.05848 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519496 ave 519496 max 519496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519496 Ave neighs/atom = 129.874 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.486900522851, Press = 0.620196956640827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -5381.3146 -5381.3146 -5553.9501 -5553.9501 333.97495 333.97495 188032.8 188032.8 269.60864 269.60864 30000 -5377.312 -5377.312 -5555.0318 -5555.0318 343.81095 343.81095 188231.13 188231.13 -220.59673 -220.59673 Loop time of 30.0423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.876 ns/day, 8.345 hours/ns, 33.286 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.363 | 29.363 | 29.363 | 0.0 | 97.74 Neigh | 0.27698 | 0.27698 | 0.27698 | 0.0 | 0.92 Comm | 0.081156 | 0.081156 | 0.081156 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28225 | 0.28225 | 0.28225 | 0.0 | 0.94 Other | | 0.03877 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518028 ave 518028 max 518028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518028 Ave neighs/atom = 129.507 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.456401588173, Press = 0.414573909563313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -5377.312 -5377.312 -5555.0318 -5555.0318 343.81095 343.81095 188231.13 188231.13 -220.59673 -220.59673 31000 -5379.1515 -5379.1515 -5551.4043 -5551.4043 333.23471 333.23471 188319.41 188319.41 -85.739111 -85.739111 Loop time of 30.2514 on 1 procs for 1000 steps with 4000 atoms Performance: 2.856 ns/day, 8.403 hours/ns, 33.056 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.448 | 29.448 | 29.448 | 0.0 | 97.34 Neigh | 0.30206 | 0.30206 | 0.30206 | 0.0 | 1.00 Comm | 0.10139 | 0.10139 | 0.10139 | 0.0 | 0.34 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.38172 | 0.38172 | 0.38172 | 0.0 | 1.26 Other | | 0.01868 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518830 ave 518830 max 518830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518830 Ave neighs/atom = 129.708 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.422589396634, Press = 0.305889669063651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -5379.1515 -5379.1515 -5551.4043 -5551.4043 333.23471 333.23471 188319.41 188319.41 -85.739111 -85.739111 32000 -5380.9811 -5380.9811 -5551.5047 -5551.5047 329.88947 329.88947 188147.64 188147.64 260.88427 260.88427 Loop time of 30.1103 on 1 procs for 1000 steps with 4000 atoms Performance: 2.869 ns/day, 8.364 hours/ns, 33.211 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.308 | 29.308 | 29.308 | 0.0 | 97.34 Neigh | 0.3403 | 0.3403 | 0.3403 | 0.0 | 1.13 Comm | 0.06118 | 0.06118 | 0.06118 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38226 | 0.38226 | 0.38226 | 0.0 | 1.27 Other | | 0.01843 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518700 ave 518700 max 518700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518700 Ave neighs/atom = 129.675 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.452693042646, Press = 0.49007364878674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -5380.9811 -5380.9811 -5551.5047 -5551.5047 329.88947 329.88947 188147.64 188147.64 260.88427 260.88427 33000 -5378.158 -5378.158 -5545.7785 -5545.7785 324.27326 324.27326 188500.28 188500.28 -195.56638 -195.56638 Loop time of 29.9647 on 1 procs for 1000 steps with 4000 atoms Performance: 2.883 ns/day, 8.324 hours/ns, 33.373 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.227 | 29.227 | 29.227 | 0.0 | 97.54 Neigh | 0.33709 | 0.33709 | 0.33709 | 0.0 | 1.12 Comm | 0.060855 | 0.060855 | 0.060855 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28137 | 0.28137 | 0.28137 | 0.0 | 0.94 Other | | 0.05865 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518882 ave 518882 max 518882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518882 Ave neighs/atom = 129.72 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.432093526183, Press = 0.782315531302522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -5378.158 -5378.158 -5545.7785 -5545.7785 324.27326 324.27326 188500.28 188500.28 -195.56638 -195.56638 34000 -5380.1349 -5380.1349 -5552.6445 -5552.6445 333.73139 333.73139 188085.24 188085.24 177.46303 177.46303 Loop time of 30.2007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.861 ns/day, 8.389 hours/ns, 33.112 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.545 | 29.545 | 29.545 | 0.0 | 97.83 Neigh | 0.31386 | 0.31386 | 0.31386 | 0.0 | 1.04 Comm | 0.061106 | 0.061106 | 0.061106 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24203 | 0.24203 | 0.24203 | 0.0 | 0.80 Other | | 0.03881 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517416 ave 517416 max 517416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517416 Ave neighs/atom = 129.354 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.430214448723, Press = -0.485661464217388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -5380.1349 -5380.1349 -5552.6445 -5552.6445 333.73139 333.73139 188085.24 188085.24 177.46303 177.46303 35000 -5379.5193 -5379.5193 -5553.7168 -5553.7168 336.99687 336.99687 188582.67 188582.67 -322.52732 -322.52732 Loop time of 29.9688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.883 ns/day, 8.325 hours/ns, 33.368 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.146 | 29.146 | 29.146 | 0.0 | 97.26 Neigh | 0.34057 | 0.34057 | 0.34057 | 0.0 | 1.14 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3222 | 0.3222 | 0.3222 | 0.0 | 1.08 Other | | 0.05863 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517978 ave 517978 max 517978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517978 Ave neighs/atom = 129.494 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.43003140456, Press = 0.678634694161202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -5379.5193 -5379.5193 -5553.7168 -5553.7168 336.99687 336.99687 188582.67 188582.67 -322.52732 -322.52732 36000 -5381.672 -5381.672 -5551.5052 -5551.5052 328.55384 328.55384 188585.68 188585.68 -349.14069 -349.14069 Loop time of 35.9959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.400 ns/day, 9.999 hours/ns, 27.781 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.13 | 35.13 | 35.13 | 0.0 | 97.59 Neigh | 0.30776 | 0.30776 | 0.30776 | 0.0 | 0.85 Comm | 0.080394 | 0.080394 | 0.080394 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41941 | 0.41941 | 0.41941 | 0.0 | 1.17 Other | | 0.05846 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517002 ave 517002 max 517002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517002 Ave neighs/atom = 129.25 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.439343934148, Press = -0.290396712812528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -5381.672 -5381.672 -5551.5052 -5551.5052 328.55384 328.55384 188585.68 188585.68 -349.14069 -349.14069 37000 -5374.7871 -5374.7871 -5549.1227 -5549.1227 337.26394 337.26394 188637.42 188637.42 -147.57658 -147.57658 Loop time of 35.7881 on 1 procs for 1000 steps with 4000 atoms Performance: 2.414 ns/day, 9.941 hours/ns, 27.942 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.894 | 34.894 | 34.894 | 0.0 | 97.50 Neigh | 0.37485 | 0.37485 | 0.37485 | 0.0 | 1.05 Comm | 0.080667 | 0.080667 | 0.080667 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38045 | 0.38045 | 0.38045 | 0.0 | 1.06 Other | | 0.0585 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515966 ave 515966 max 515966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515966 Ave neighs/atom = 128.992 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.443937704856, Press = -0.132790373359256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -5374.7871 -5374.7871 -5549.1227 -5549.1227 337.26394 337.26394 188637.42 188637.42 -147.57658 -147.57658 38000 -5375.8688 -5375.8688 -5547.3073 -5547.3073 331.6594 331.6594 188408.16 188408.16 -21.857148 -21.857148 Loop time of 34.5119 on 1 procs for 1000 steps with 4000 atoms Performance: 2.503 ns/day, 9.587 hours/ns, 28.975 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.673 | 33.673 | 33.673 | 0.0 | 97.57 Neigh | 0.34331 | 0.34331 | 0.34331 | 0.0 | 0.99 Comm | 0.11698 | 0.11698 | 0.11698 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35983 | 0.35983 | 0.35983 | 0.0 | 1.04 Other | | 0.01833 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517876 ave 517876 max 517876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517876 Ave neighs/atom = 129.469 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.44018424929, Press = 0.452533326071344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -5375.8688 -5375.8688 -5547.3073 -5547.3073 331.6594 331.6594 188408.16 188408.16 -21.857148 -21.857148 39000 -5381.0485 -5381.0485 -5549.6387 -5549.6387 326.14908 326.14908 188474.75 188474.75 -269.46928 -269.46928 Loop time of 35.3287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.446 ns/day, 9.814 hours/ns, 28.306 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.57 | 34.57 | 34.57 | 0.0 | 97.85 Neigh | 0.31587 | 0.31587 | 0.31587 | 0.0 | 0.89 Comm | 0.1007 | 0.1007 | 0.1007 | 0.0 | 0.29 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.32344 | 0.32344 | 0.32344 | 0.0 | 0.92 Other | | 0.01847 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518586 ave 518586 max 518586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518586 Ave neighs/atom = 129.647 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.420460178537, Press = 0.0632682315645293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -5381.0485 -5381.0485 -5549.6387 -5549.6387 326.14908 326.14908 188474.75 188474.75 -269.46928 -269.46928 40000 -5377.3917 -5377.3917 -5547.2291 -5547.2291 328.56214 328.56214 188492.87 188492.87 -75.766005 -75.766005 Loop time of 33.9611 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.434 hours/ns, 29.445 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.215 | 33.215 | 33.215 | 0.0 | 97.80 Neigh | 0.31588 | 0.31588 | 0.31588 | 0.0 | 0.93 Comm | 0.08071 | 0.08071 | 0.08071 | 0.0 | 0.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.32071 | 0.32071 | 0.32071 | 0.0 | 0.94 Other | | 0.02835 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518198 ave 518198 max 518198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518198 Ave neighs/atom = 129.549 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.427846850829, Press = 0.088373064152357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -5377.3917 -5377.3917 -5547.2291 -5547.2291 328.56214 328.56214 188492.87 188492.87 -75.766005 -75.766005 41000 -5376.8344 -5376.8344 -5547.5392 -5547.5392 330.24013 330.24013 188378.7 188378.7 41.43355 41.43355 Loop time of 35.617 on 1 procs for 1000 steps with 4000 atoms Performance: 2.426 ns/day, 9.894 hours/ns, 28.076 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.692 | 34.692 | 34.692 | 0.0 | 97.40 Neigh | 0.41439 | 0.41439 | 0.41439 | 0.0 | 1.16 Comm | 0.061478 | 0.061478 | 0.061478 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39066 | 0.39066 | 0.39066 | 0.0 | 1.10 Other | | 0.0584 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518024 ave 518024 max 518024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518024 Ave neighs/atom = 129.506 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.400839287416, Press = 0.35881164227069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -5376.8344 -5376.8344 -5547.5392 -5547.5392 330.24013 330.24013 188378.7 188378.7 41.43355 41.43355 42000 -5380.4771 -5380.4771 -5549.3992 -5549.3992 326.79135 326.79135 188637.36 188637.36 -306.60991 -306.60991 Loop time of 34.561 on 1 procs for 1000 steps with 4000 atoms Performance: 2.500 ns/day, 9.600 hours/ns, 28.934 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.721 | 33.721 | 33.721 | 0.0 | 97.57 Neigh | 0.32006 | 0.32006 | 0.32006 | 0.0 | 0.93 Comm | 0.1005 | 0.1005 | 0.1005 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36096 | 0.36096 | 0.36096 | 0.0 | 1.04 Other | | 0.05865 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517874 ave 517874 max 517874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517874 Ave neighs/atom = 129.469 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.390558648655, Press = 0.128593191445875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -5380.4771 -5380.4771 -5549.3992 -5549.3992 326.79135 326.79135 188637.36 188637.36 -306.60991 -306.60991 43000 -5380.2982 -5380.2982 -5551.6464 -5551.6464 331.48468 331.48468 188451.26 188451.26 -161.30749 -161.30749 Loop time of 35.0933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.462 ns/day, 9.748 hours/ns, 28.495 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.208 | 34.208 | 34.208 | 0.0 | 97.48 Neigh | 0.39494 | 0.39494 | 0.39494 | 0.0 | 1.13 Comm | 0.1043 | 0.1043 | 0.1043 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30253 | 0.30253 | 0.30253 | 0.0 | 0.86 Other | | 0.08387 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518192 ave 518192 max 518192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518192 Ave neighs/atom = 129.548 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.448936316444, Press = 0.341657906075082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -5380.2982 -5380.2982 -5551.6464 -5551.6464 331.48468 331.48468 188451.26 188451.26 -161.30749 -161.30749 44000 -5375.7006 -5375.7006 -5552.3143 -5552.3143 341.67122 341.67122 188634.76 188634.76 -487.64748 -487.64748 Loop time of 33.8888 on 1 procs for 1000 steps with 4000 atoms Performance: 2.550 ns/day, 9.414 hours/ns, 29.508 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.952 | 32.952 | 32.952 | 0.0 | 97.24 Neigh | 0.37617 | 0.37617 | 0.37617 | 0.0 | 1.11 Comm | 0.16082 | 0.16082 | 0.16082 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36157 | 0.36157 | 0.36157 | 0.0 | 1.07 Other | | 0.03843 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518072 ave 518072 max 518072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518072 Ave neighs/atom = 129.518 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.438949948393, Press = -0.00288665426125656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -5375.7006 -5375.7006 -5552.3143 -5552.3143 341.67122 341.67122 188634.76 188634.76 -487.64748 -487.64748 45000 -5380.4245 -5380.4245 -5552.4144 -5552.4144 332.72616 332.72616 188497.31 188497.31 -257.29504 -257.29504 Loop time of 34.9061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.475 ns/day, 9.696 hours/ns, 28.648 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.065 | 34.065 | 34.065 | 0.0 | 97.59 Neigh | 0.34391 | 0.34391 | 0.34391 | 0.0 | 0.99 Comm | 0.080276 | 0.080276 | 0.080276 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37867 | 0.37867 | 0.37867 | 0.0 | 1.08 Other | | 0.03834 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517830 ave 517830 max 517830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517830 Ave neighs/atom = 129.458 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.436167285718, Press = 0.0365862780904594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -5380.4245 -5380.4245 -5552.4144 -5552.4144 332.72616 332.72616 188497.31 188497.31 -257.29504 -257.29504 46000 -5369.8861 -5369.8861 -5545.4335 -5545.4335 339.60851 339.60851 188482.84 188482.84 -30.958883 -30.958883 Loop time of 34.3625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.514 ns/day, 9.545 hours/ns, 29.102 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.502 | 33.502 | 33.502 | 0.0 | 97.50 Neigh | 0.35791 | 0.35791 | 0.35791 | 0.0 | 1.04 Comm | 0.08087 | 0.08087 | 0.08087 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3828 | 0.3828 | 0.3828 | 0.0 | 1.11 Other | | 0.03872 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517966 ave 517966 max 517966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517966 Ave neighs/atom = 129.492 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.467442429806, Press = 0.199800680158814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -5369.8861 -5369.8861 -5545.4335 -5545.4335 339.60851 339.60851 188482.84 188482.84 -30.958883 -30.958883 47000 -5379.6537 -5379.6537 -5551.0556 -5551.0556 331.58866 331.58866 188251.66 188251.66 -18.847512 -18.847512 Loop time of 33.7709 on 1 procs for 1000 steps with 4000 atoms Performance: 2.558 ns/day, 9.381 hours/ns, 29.611 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.047 | 33.047 | 33.047 | 0.0 | 97.86 Neigh | 0.28517 | 0.28517 | 0.28517 | 0.0 | 0.84 Comm | 0.12041 | 0.12041 | 0.12041 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29969 | 0.29969 | 0.29969 | 0.0 | 0.89 Other | | 0.01883 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518326 ave 518326 max 518326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518326 Ave neighs/atom = 129.582 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.493908990486, Press = -0.0683061490276823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -5379.6537 -5379.6537 -5551.0556 -5551.0556 331.58866 331.58866 188251.66 188251.66 -18.847512 -18.847512 48000 -5380.398 -5380.398 -5550.2998 -5550.2998 328.6867 328.6867 188348.66 188348.66 61.233278 61.233278 Loop time of 33.0251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.616 ns/day, 9.174 hours/ns, 30.280 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.181 | 32.181 | 32.181 | 0.0 | 97.45 Neigh | 0.31415 | 0.31415 | 0.31415 | 0.0 | 0.95 Comm | 0.12055 | 0.12055 | 0.12055 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35057 | 0.35057 | 0.35057 | 0.0 | 1.06 Other | | 0.05832 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517534 ave 517534 max 517534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517534 Ave neighs/atom = 129.383 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.483262160606, Press = -0.149772042554408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -5380.398 -5380.398 -5550.2998 -5550.2998 328.6867 328.6867 188348.66 188348.66 61.233278 61.233278 49000 -5370.9863 -5370.9863 -5545.5406 -5545.5406 337.68724 337.68724 188566.73 188566.73 -175.03863 -175.03863 Loop time of 32.7224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.640 ns/day, 9.090 hours/ns, 30.560 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.891 | 31.891 | 31.891 | 0.0 | 97.46 Neigh | 0.3288 | 0.3288 | 0.3288 | 0.0 | 1.00 Comm | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36175 | 0.36175 | 0.36175 | 0.0 | 1.11 Other | | 0.01905 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516432 ave 516432 max 516432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516432 Ave neighs/atom = 129.108 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.496307296904, Press = 0.182894379607677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -5370.9863 -5370.9863 -5545.5406 -5545.5406 337.68724 337.68724 188566.73 188566.73 -175.03863 -175.03863 50000 -5380.9476 -5380.9476 -5552.6461 -5552.6461 332.16241 332.16241 188418.69 188418.69 -142.80824 -142.80824 Loop time of 32.0388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.900 hours/ns, 31.212 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.35 | 31.35 | 31.35 | 0.0 | 97.85 Neigh | 0.24925 | 0.24925 | 0.24925 | 0.0 | 0.78 Comm | 0.080716 | 0.080716 | 0.080716 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34021 | 0.34021 | 0.34021 | 0.0 | 1.06 Other | | 0.01865 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518074 ave 518074 max 518074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518074 Ave neighs/atom = 129.518 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.522972014047, Press = -0.0722353656792932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -5380.9476 -5380.9476 -5552.6461 -5552.6461 332.16241 332.16241 188418.69 188418.69 -142.80824 -142.80824 51000 -5377.0961 -5377.0961 -5546.8022 -5546.8022 328.30786 328.30786 188199 188199 187.26913 187.26913 Loop time of 33.6215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.570 ns/day, 9.339 hours/ns, 29.743 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.945 | 32.945 | 32.945 | 0.0 | 97.99 Neigh | 0.3288 | 0.3288 | 0.3288 | 0.0 | 0.98 Comm | 0.080344 | 0.080344 | 0.080344 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2494 | 0.2494 | 0.2494 | 0.0 | 0.74 Other | | 0.01829 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517744 ave 517744 max 517744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517744 Ave neighs/atom = 129.436 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.500997702471, Press = 0.104700183221069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -5377.0961 -5377.0961 -5546.8022 -5546.8022 328.30786 328.30786 188199 188199 187.26913 187.26913 52000 -5381.419 -5381.419 -5551.8099 -5551.8099 329.63276 329.63276 188424.21 188424.21 -111.23131 -111.23131 Loop time of 28.7823 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.995 hours/ns, 34.744 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.039 | 28.039 | 28.039 | 0.0 | 97.42 Neigh | 0.26417 | 0.26417 | 0.26417 | 0.0 | 0.92 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34039 | 0.34039 | 0.34039 | 0.0 | 1.18 Other | | 0.03848 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517052 ave 517052 max 517052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517052 Ave neighs/atom = 129.263 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.455002006549, Press = -0.041271860904861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -5381.419 -5381.419 -5551.8099 -5551.8099 329.63276 329.63276 188424.21 188424.21 -111.23131 -111.23131 53000 -5378.126 -5378.126 -5549.3818 -5549.3818 331.3058 331.3058 188242.94 188242.94 80.66848 80.66848 Loop time of 32.2023 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.945 hours/ns, 31.054 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.323 | 31.323 | 31.323 | 0.0 | 97.27 Neigh | 0.37065 | 0.37065 | 0.37065 | 0.0 | 1.15 Comm | 0.060249 | 0.060249 | 0.060249 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38982 | 0.38982 | 0.38982 | 0.0 | 1.21 Other | | 0.05845 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518864 ave 518864 max 518864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518864 Ave neighs/atom = 129.716 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.468667504901, Press = 0.336921964120288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -5378.126 -5378.126 -5549.3818 -5549.3818 331.3058 331.3058 188242.94 188242.94 80.66848 80.66848 54000 -5375.383 -5375.383 -5550.4578 -5550.4578 338.69405 338.69405 188506.2 188506.2 -450.29039 -450.29039 Loop time of 30.0267 on 1 procs for 1000 steps with 4000 atoms Performance: 2.877 ns/day, 8.341 hours/ns, 33.304 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.374 | 29.374 | 29.374 | 0.0 | 97.83 Neigh | 0.25574 | 0.25574 | 0.25574 | 0.0 | 0.85 Comm | 0.07407 | 0.07407 | 0.07407 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30422 | 0.30422 | 0.30422 | 0.0 | 1.01 Other | | 0.01838 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517736 ave 517736 max 517736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517736 Ave neighs/atom = 129.434 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.498944107447, Press = 0.337291578764163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -5375.383 -5375.383 -5550.4578 -5550.4578 338.69405 338.69405 188506.2 188506.2 -450.29039 -450.29039 55000 -5380.9186 -5380.9186 -5554.3131 -5554.3131 335.44328 335.44328 188328.32 188328.32 -240.40131 -240.40131 Loop time of 27.8015 on 1 procs for 1000 steps with 4000 atoms Performance: 3.108 ns/day, 7.723 hours/ns, 35.969 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.096 | 27.096 | 27.096 | 0.0 | 97.46 Neigh | 0.26622 | 0.26622 | 0.26622 | 0.0 | 0.96 Comm | 0.16073 | 0.16073 | 0.16073 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23983 | 0.23983 | 0.23983 | 0.0 | 0.86 Other | | 0.03838 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519244 ave 519244 max 519244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519244 Ave neighs/atom = 129.811 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.472109578557, Press = 0.12834847505883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -5380.9186 -5380.9186 -5554.3131 -5554.3131 335.44328 335.44328 188328.32 188328.32 -240.40131 -240.40131 56000 -5379.9336 -5379.9336 -5549.6853 -5549.6853 328.39619 328.39619 188213.57 188213.57 -21.574398 -21.574398 Loop time of 28.9762 on 1 procs for 1000 steps with 4000 atoms Performance: 2.982 ns/day, 8.049 hours/ns, 34.511 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.255 | 28.255 | 28.255 | 0.0 | 97.51 Neigh | 0.26556 | 0.26556 | 0.26556 | 0.0 | 0.92 Comm | 0.14087 | 0.14087 | 0.14087 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29602 | 0.29602 | 0.29602 | 0.0 | 1.02 Other | | 0.01846 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518126 ave 518126 max 518126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518126 Ave neighs/atom = 129.531 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.471094849234, Press = -0.0856643930027955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -5379.9336 -5379.9336 -5549.6853 -5549.6853 328.39619 328.39619 188213.57 188213.57 -21.574398 -21.574398 57000 -5382.7418 -5382.7418 -5551.1533 -5551.1533 325.80335 325.80335 188362.11 188362.11 -31.394336 -31.394336 Loop time of 27.423 on 1 procs for 1000 steps with 4000 atoms Performance: 3.151 ns/day, 7.617 hours/ns, 36.466 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.756 | 26.756 | 26.756 | 0.0 | 97.57 Neigh | 0.26604 | 0.26604 | 0.26604 | 0.0 | 0.97 Comm | 0.080751 | 0.080751 | 0.080751 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28145 | 0.28145 | 0.28145 | 0.0 | 1.03 Other | | 0.03858 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518254 ave 518254 max 518254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518254 Ave neighs/atom = 129.564 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.424543356771, Press = 0.193141965733424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -5382.7418 -5382.7418 -5551.1533 -5551.1533 325.80335 325.80335 188362.11 188362.11 -31.394336 -31.394336 58000 -5376.9311 -5376.9311 -5549.8324 -5549.8324 334.48934 334.48934 188305.11 188305.11 158.09947 158.09947 Loop time of 27.1925 on 1 procs for 1000 steps with 4000 atoms Performance: 3.177 ns/day, 7.553 hours/ns, 36.775 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.584 | 26.584 | 26.584 | 0.0 | 97.76 Neigh | 0.27661 | 0.27661 | 0.27661 | 0.0 | 1.02 Comm | 0.080413 | 0.080413 | 0.080413 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23267 | 0.23267 | 0.23267 | 0.0 | 0.86 Other | | 0.01829 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517568 ave 517568 max 517568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517568 Ave neighs/atom = 129.392 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.417331546506, Press = 0.159231704057244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -5376.9311 -5376.9311 -5549.8324 -5549.8324 334.48934 334.48934 188305.11 188305.11 158.09947 158.09947 59000 -5388.1437 -5388.1437 -5555.0841 -5555.0841 322.95748 322.95748 188219.08 188219.08 -88.822576 -88.822576 Loop time of 28.5638 on 1 procs for 1000 steps with 4000 atoms Performance: 3.025 ns/day, 7.934 hours/ns, 35.009 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.955 | 27.955 | 27.955 | 0.0 | 97.87 Neigh | 0.28698 | 0.28698 | 0.28698 | 0.0 | 1.00 Comm | 0.082337 | 0.082337 | 0.082337 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22104 | 0.22104 | 0.22104 | 0.0 | 0.77 Other | | 0.01878 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518452 ave 518452 max 518452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518452 Ave neighs/atom = 129.613 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.381841965378, Press = -0.0949332120251966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -5388.1437 -5388.1437 -5555.0841 -5555.0841 322.95748 322.95748 188219.08 188219.08 -88.822576 -88.822576 60000 -5375.0387 -5375.0387 -5546.7889 -5546.7889 332.26228 332.26228 188239.97 188239.97 49.449767 49.449767 Loop time of 31.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.844 hours/ns, 31.410 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.856 | 30.856 | 30.856 | 0.0 | 96.92 Neigh | 0.35194 | 0.35194 | 0.35194 | 0.0 | 1.11 Comm | 0.1402 | 0.1402 | 0.1402 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45117 | 0.45117 | 0.45117 | 0.0 | 1.42 Other | | 0.03842 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517194 ave 517194 max 517194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517194 Ave neighs/atom = 129.298 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.367325536849, Press = -0.104847269696222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -5375.0387 -5375.0387 -5546.7889 -5546.7889 332.26228 332.26228 188239.97 188239.97 49.449767 49.449767 61000 -5373.5456 -5373.5456 -5547.3626 -5547.3626 336.26072 336.26072 188428 188428 166.59283 166.59283 Loop time of 31.2785 on 1 procs for 1000 steps with 4000 atoms Performance: 2.762 ns/day, 8.688 hours/ns, 31.971 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.362 | 30.362 | 30.362 | 0.0 | 97.07 Neigh | 0.4052 | 0.4052 | 0.4052 | 0.0 | 1.30 Comm | 0.080859 | 0.080859 | 0.080859 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3616 | 0.3616 | 0.3616 | 0.0 | 1.16 Other | | 0.06849 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516982 ave 516982 max 516982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516982 Ave neighs/atom = 129.245 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.376865380151, Press = 0.286681151675253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -5373.5456 -5373.5456 -5547.3626 -5547.3626 336.26072 336.26072 188428 188428 166.59283 166.59283 62000 -5377.8769 -5377.8769 -5547.9888 -5547.9888 329.09301 329.09301 188660.32 188660.32 -465.06419 -465.06419 Loop time of 32.5042 on 1 procs for 1000 steps with 4000 atoms Performance: 2.658 ns/day, 9.029 hours/ns, 30.765 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.489 | 31.489 | 31.489 | 0.0 | 96.88 Neigh | 0.39235 | 0.39235 | 0.39235 | 0.0 | 1.21 Comm | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45436 | 0.45436 | 0.45436 | 0.0 | 1.40 Other | | 0.01823 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518138 ave 518138 max 518138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518138 Ave neighs/atom = 129.535 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.402211734461, Press = 0.262464061456227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -5377.8769 -5377.8769 -5547.9888 -5547.9888 329.09301 329.09301 188660.32 188660.32 -465.06419 -465.06419 63000 -5381.6777 -5381.6777 -5549.3781 -5549.3781 324.42782 324.42782 188184.38 188184.38 -36.901892 -36.901892 Loop time of 32.6363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.647 ns/day, 9.066 hours/ns, 30.641 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.822 | 31.822 | 31.822 | 0.0 | 97.51 Neigh | 0.35615 | 0.35615 | 0.35615 | 0.0 | 1.09 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3291 | 0.3291 | 0.3291 | 0.0 | 1.01 Other | | 0.01823 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519018 ave 519018 max 519018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519018 Ave neighs/atom = 129.755 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415280570751, Press = 0.197099709749697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -5381.6777 -5381.6777 -5549.3781 -5549.3781 324.42782 324.42782 188184.38 188184.38 -36.901892 -36.901892 64000 -5378.3041 -5378.3041 -5549.403 -5549.403 331.0026 331.0026 188172.65 188172.65 339.71383 339.71383 Loop time of 29.6076 on 1 procs for 1000 steps with 4000 atoms Performance: 2.918 ns/day, 8.224 hours/ns, 33.775 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.891 | 28.891 | 28.891 | 0.0 | 97.58 Neigh | 0.29698 | 0.29698 | 0.29698 | 0.0 | 1.00 Comm | 0.08057 | 0.08057 | 0.08057 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32103 | 0.32103 | 0.32103 | 0.0 | 1.08 Other | | 0.01841 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517912 ave 517912 max 517912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517912 Ave neighs/atom = 129.478 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.374196480371, Press = 0.178649124365701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -5378.3041 -5378.3041 -5549.403 -5549.403 331.0026 331.0026 188172.65 188172.65 339.71383 339.71383 65000 -5379.9272 -5379.9272 -5552.2903 -5552.2903 333.44807 333.44807 188272.15 188272.15 -93.237991 -93.237991 Loop time of 29.9695 on 1 procs for 1000 steps with 4000 atoms Performance: 2.883 ns/day, 8.325 hours/ns, 33.367 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.216 | 29.216 | 29.216 | 0.0 | 97.49 Neigh | 0.33429 | 0.33429 | 0.33429 | 0.0 | 1.12 Comm | 0.0605 | 0.0605 | 0.0605 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32013 | 0.32013 | 0.32013 | 0.0 | 1.07 Other | | 0.0385 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518776 ave 518776 max 518776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518776 Ave neighs/atom = 129.694 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.372961627552, Press = 0.193494195454013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -5379.9272 -5379.9272 -5552.2903 -5552.2903 333.44807 333.44807 188272.15 188272.15 -93.237991 -93.237991 66000 -5381.9198 -5381.9198 -5551.9341 -5551.9341 328.90431 328.90431 188424.55 188424.55 -203.09926 -203.09926 Loop time of 30.709 on 1 procs for 1000 steps with 4000 atoms Performance: 2.814 ns/day, 8.530 hours/ns, 32.564 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.862 | 29.862 | 29.862 | 0.0 | 97.24 Neigh | 0.34858 | 0.34858 | 0.34858 | 0.0 | 1.14 Comm | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31907 | 0.31907 | 0.31907 | 0.0 | 1.04 Other | | 0.05837 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517088 ave 517088 max 517088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517088 Ave neighs/atom = 129.272 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.349375746983, Press = -0.216665118672215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -5381.9198 -5381.9198 -5551.9341 -5551.9341 328.90431 328.90431 188424.55 188424.55 -203.09926 -203.09926 67000 -5376.3813 -5376.3813 -5550.4587 -5550.4587 336.76442 336.76442 188528.07 188528.07 -259.59734 -259.59734 Loop time of 32.323 on 1 procs for 1000 steps with 4000 atoms Performance: 2.673 ns/day, 8.979 hours/ns, 30.938 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.523 | 31.523 | 31.523 | 0.0 | 97.52 Neigh | 0.32277 | 0.32277 | 0.32277 | 0.0 | 1.00 Comm | 0.079897 | 0.079897 | 0.079897 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3585 | 0.3585 | 0.3585 | 0.0 | 1.11 Other | | 0.03893 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516482 ave 516482 max 516482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516482 Ave neighs/atom = 129.12 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.365503903095, Press = -0.306881452338322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -5376.3813 -5376.3813 -5550.4587 -5550.4587 336.76442 336.76442 188528.07 188528.07 -259.59734 -259.59734 68000 -5385.1842 -5385.1842 -5550.5021 -5550.5021 319.81867 319.81867 188197.45 188197.45 89.479321 89.479321 Loop time of 32.263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.678 ns/day, 8.962 hours/ns, 30.995 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.594 | 31.594 | 31.594 | 0.0 | 97.93 Neigh | 0.27243 | 0.27243 | 0.27243 | 0.0 | 0.84 Comm | 0.059249 | 0.059249 | 0.059249 | 0.0 | 0.18 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.31927 | 0.31927 | 0.31927 | 0.0 | 0.99 Other | | 0.01834 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518690 ave 518690 max 518690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518690 Ave neighs/atom = 129.673 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.356809894536, Press = 0.0965639825855839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -5385.1842 -5385.1842 -5550.5021 -5550.5021 319.81867 319.81867 188197.45 188197.45 89.479321 89.479321 69000 -5375.9823 -5375.9823 -5549.7376 -5549.7376 336.14131 336.14131 188093.13 188093.13 237.40877 237.40877 Loop time of 31.6408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.789 hours/ns, 31.605 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.816 | 30.816 | 30.816 | 0.0 | 97.39 Neigh | 0.35454 | 0.35454 | 0.35454 | 0.0 | 1.12 Comm | 0.12063 | 0.12063 | 0.12063 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29118 | 0.29118 | 0.29118 | 0.0 | 0.92 Other | | 0.05837 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518096 ave 518096 max 518096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518096 Ave neighs/atom = 129.524 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 188313.186237945 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0