# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.619999974966049*${_u_distance} variable latticeconst_converted equal 3.619999974966049*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61999997496605 Lattice spacing in x,y,z = 3.62 3.62 3.62 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.2 36.2 36.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000464916 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_521856783904_000-files/b'library.meam' Cu ./SM_521856783904_000-files/b'Cu.meam' Cu Reading potential file ./SM_521856783904_000-files/b'library.meam' with DATE: 2012-06-29 mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47437.9270158353 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47437.9270158353*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47437.9270158353 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14029.144 -14029.144 -14160 -14160 253.15 253.15 47437.927 47437.927 2946.3911 2946.3911 1000 -13912.357 -13912.357 -14041.797 -14041.797 250.41063 250.41063 47716.31 47716.31 1966.2046 1966.2046 Loop time of 111.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.775 ns/day, 30.977 hours/ns, 8.967 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.94 | 110.94 | 110.94 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11935 | 0.11935 | 0.11935 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43889 | 0.43889 | 0.43889 | 0.0 | 0.39 Other | | 0.0201 | | | 0.02 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: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13912.357 -13912.357 -14041.797 -14041.797 250.41063 250.41063 47716.31 47716.31 1966.2046 1966.2046 2000 -13905.138 -13905.138 -14037.276 -14037.276 255.63099 255.63099 47783.682 47783.682 145.06378 145.06378 Loop time of 109.862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.517 hours/ns, 9.102 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.25 | 109.25 | 109.25 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15962 | 0.15962 | 0.15962 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.40821 | 0.40821 | 0.40821 | 0.0 | 0.37 Other | | 0.04008 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155880 ave 155880 max 155880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311760 ave 311760 max 311760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311760 Ave neighs/atom = 77.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13905.138 -13905.138 -14037.276 -14037.276 255.63099 255.63099 47783.682 47783.682 145.06378 145.06378 3000 -13911.116 -13911.116 -14038.794 -14038.794 247.00185 247.00185 47793.011 47793.011 -271.17781 -271.17781 Loop time of 105.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.408 hours/ns, 9.446 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.13 | 105.13 | 105.13 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12967 | 0.12967 | 0.12967 | 0.0 | 0.12 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4981 | 0.4981 | 0.4981 | 0.0 | 0.47 Other | | 0.1103 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155843 ave 155843 max 155843 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311686 ave 311686 max 311686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311686 Ave neighs/atom = 77.9215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13911.116 -13911.116 -14038.794 -14038.794 247.00185 247.00185 47793.011 47793.011 -271.17781 -271.17781 4000 -13911.034 -13911.034 -14040.419 -14040.419 250.30381 250.30381 47823.227 47823.227 -1018.1935 -1018.1935 Loop time of 119.596 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.221 hours/ns, 8.361 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.94 | 118.94 | 118.94 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13936 | 0.13936 | 0.13936 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47651 | 0.47651 | 0.47651 | 0.0 | 0.40 Other | | 0.0401 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155834 ave 155834 max 155834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311668 ave 311668 max 311668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311668 Ave neighs/atom = 77.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13911.034 -13911.034 -14040.419 -14040.419 250.30381 250.30381 47823.227 47823.227 -1018.1935 -1018.1935 5000 -13906.74 -13906.74 -14040.002 -14040.002 257.80485 257.80485 47835.757 47835.757 -1184.4541 -1184.4541 Loop time of 122.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 33.984 hours/ns, 8.174 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.69 | 121.69 | 121.69 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.10 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.45616 | 0.45616 | 0.45616 | 0.0 | 0.37 Other | | 0.07988 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155861 ave 155861 max 155861 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311722 ave 311722 max 311722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311722 Ave neighs/atom = 77.9305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 256.44057597832, Press = 334.303112124611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13906.74 -13906.74 -14040.002 -14040.002 257.80485 257.80485 47835.757 47835.757 -1184.4541 -1184.4541 6000 -13911.47 -13911.47 -14042.152 -14042.152 252.81371 252.81371 47803.972 47803.972 -306.15779 -306.15779 Loop time of 117.333 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.592 hours/ns, 8.523 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.86 | 116.86 | 116.86 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1197 | 0.1197 | 0.1197 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29783 | 0.29783 | 0.29783 | 0.0 | 0.25 Other | | 0.05992 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155836 ave 155836 max 155836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311672 ave 311672 max 311672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311672 Ave neighs/atom = 77.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.086867983801, Press = 43.3545818793496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13911.47 -13911.47 -14042.152 -14042.152 252.81371 252.81371 47803.972 47803.972 -306.15779 -306.15779 7000 -13910.175 -13910.175 -14039.974 -14039.974 251.10552 251.10552 47790.489 47790.489 -68.67698 -68.67698 Loop time of 121.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.805 hours/ns, 8.217 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.17 | 121.17 | 121.17 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059104 | 0.059104 | 0.059104 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42375 | 0.42375 | 0.42375 | 0.0 | 0.35 Other | | 0.03983 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155853 ave 155853 max 155853 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311706 ave 311706 max 311706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311706 Ave neighs/atom = 77.9265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.412426873577, Press = 15.1670642117613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13910.175 -13910.175 -14039.974 -14039.974 251.10552 251.10552 47790.489 47790.489 -68.67698 -68.67698 8000 -13904.763 -13904.763 -14037.581 -14037.581 256.94436 256.94436 47779.516 47779.516 374.71471 374.71471 Loop time of 122.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.927 hours/ns, 8.187 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.41 | 121.41 | 121.41 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099403 | 0.099403 | 0.099403 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55363 | 0.55363 | 0.55363 | 0.0 | 0.45 Other | | 0.08014 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155856 ave 155856 max 155856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311712 ave 311712 max 311712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311712 Ave neighs/atom = 77.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.527025442522, Press = 3.50670020349797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13904.763 -13904.763 -14037.581 -14037.581 256.94436 256.94436 47779.516 47779.516 374.71471 374.71471 9000 -13909.981 -13909.981 -14043.342 -14043.342 257.99633 257.99633 47769.733 47769.733 503.71805 503.71805 Loop time of 121.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.811 hours/ns, 8.216 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.1 | 121.1 | 121.1 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098876 | 0.098876 | 0.098876 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43954 | 0.43954 | 0.43954 | 0.0 | 0.36 Other | | 0.07964 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155865 ave 155865 max 155865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311730 ave 311730 max 311730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311730 Ave neighs/atom = 77.9325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.652769859467, Press = 0.240381279926679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13909.981 -13909.981 -14043.342 -14043.342 257.99633 257.99633 47769.733 47769.733 503.71805 503.71805 10000 -13913.275 -13913.275 -14041.765 -14041.765 248.5722 248.5722 47780.774 47780.774 45.407763 45.407763 Loop time of 122.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.096 hours/ns, 8.147 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.31 | 122.31 | 122.31 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059337 | 0.059337 | 0.059337 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34172 | 0.34172 | 0.34172 | 0.0 | 0.28 Other | | 0.04002 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155864 ave 155864 max 155864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311728 ave 311728 max 311728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311728 Ave neighs/atom = 77.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.822279782874, Press = -4.29073897570767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13913.275 -13913.275 -14041.765 -14041.765 248.5722 248.5722 47780.774 47780.774 45.407763 45.407763 11000 -13908.903 -13908.903 -14038.301 -14038.301 250.32926 250.32926 47833.02 47833.02 -1224.3804 -1224.3804 Loop time of 115.237 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 32.010 hours/ns, 8.678 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.43 | 114.43 | 114.43 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089739 | 0.089739 | 0.089739 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.66132 | 0.66132 | 0.66132 | 0.0 | 0.57 Other | | 0.06 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155827 ave 155827 max 155827 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311654 ave 311654 max 311654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311654 Ave neighs/atom = 77.9135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.543121677939, Press = -2.30830166269334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13908.903 -13908.903 -14038.301 -14038.301 250.32926 250.32926 47833.02 47833.02 -1224.3804 -1224.3804 12000 -13909.386 -13909.386 -14039.998 -14039.998 252.67809 252.67809 47831.877 47831.877 -1128.9382 -1128.9382 Loop time of 116.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.360 hours/ns, 8.584 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.98 | 115.98 | 115.98 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059458 | 0.059458 | 0.059458 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38136 | 0.38136 | 0.38136 | 0.0 | 0.33 Other | | 0.07989 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155844 ave 155844 max 155844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311688 ave 311688 max 311688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311688 Ave neighs/atom = 77.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245303027182, Press = 2.80063342189829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13909.386 -13909.386 -14039.998 -14039.998 252.67809 252.67809 47831.877 47831.877 -1128.9382 -1128.9382 13000 -13913.346 -13913.346 -14042.564 -14042.564 249.98116 249.98116 47807.801 47807.801 -664.75551 -664.75551 Loop time of 122.219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.950 hours/ns, 8.182 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.57 | 121.57 | 121.57 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17917 | 0.17917 | 0.17917 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40989 | 0.40989 | 0.40989 | 0.0 | 0.34 Other | | 0.0598 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155862 ave 155862 max 155862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311724 ave 311724 max 311724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311724 Ave neighs/atom = 77.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.160304017207, Press = 3.54942253511147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13913.346 -13913.346 -14042.564 -14042.564 249.98116 249.98116 47807.801 47807.801 -664.75551 -664.75551 14000 -13910.794 -13910.794 -14040.915 -14040.915 251.72848 251.72848 47799.83 47799.83 -368.40347 -368.40347 Loop time of 119.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.333 hours/ns, 8.334 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.6 | 119.6 | 119.6 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078824 | 0.078824 | 0.078824 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29965 | 0.29965 | 0.29965 | 0.0 | 0.25 Other | | 0.01969 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155879 ave 155879 max 155879 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311758 ave 311758 max 311758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311758 Ave neighs/atom = 77.9395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245215049523, Press = 4.7573856622737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13910.794 -13910.794 -14040.915 -14040.915 251.72848 251.72848 47799.83 47799.83 -368.40347 -368.40347 15000 -13907.006 -13907.006 -14040.901 -14040.901 259.0279 259.0279 47778.254 47778.254 407.59325 407.59325 Loop time of 116.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.226 hours/ns, 8.620 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.47 | 115.47 | 115.47 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079799 | 0.079799 | 0.079799 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42087 | 0.42087 | 0.42087 | 0.0 | 0.36 Other | | 0.04015 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155861 ave 155861 max 155861 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311722 ave 311722 max 311722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311722 Ave neighs/atom = 77.9305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.356683356577, Press = 3.28420152509669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13907.006 -13907.006 -14040.901 -14040.901 259.0279 259.0279 47778.254 47778.254 407.59325 407.59325 16000 -13907.699 -13907.699 -14040.6 -14040.6 257.10469 257.10469 47750.907 47750.907 994.56994 994.56994 Loop time of 116.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.289 hours/ns, 8.603 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.42 | 115.42 | 115.42 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17971 | 0.17971 | 0.17971 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56253 | 0.56253 | 0.56253 | 0.0 | 0.48 Other | | 0.08008 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155889 ave 155889 max 155889 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311778 ave 311778 max 311778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311778 Ave neighs/atom = 77.9445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.396156760539, Press = 2.14230492899336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13907.699 -13907.699 -14040.6 -14040.6 257.10469 257.10469 47750.907 47750.907 994.56994 994.56994 17000 -13911.209 -13911.209 -14040.401 -14040.401 249.93014 249.93014 47733.062 47733.062 1546.4002 1546.4002 Loop time of 116.804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.446 hours/ns, 8.561 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.08 | 116.08 | 116.08 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17974 | 0.17974 | 0.17974 | 0.0 | 0.15 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.50145 | 0.50145 | 0.50145 | 0.0 | 0.43 Other | | 0.04096 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155885 ave 155885 max 155885 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311770 ave 311770 max 311770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311770 Ave neighs/atom = 77.9425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.485274034536, Press = 0.939322280334444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13911.209 -13911.209 -14040.401 -14040.401 249.93014 249.93014 47733.062 47733.062 1546.4002 1546.4002 18000 -13910.392 -13910.392 -14040.507 -14040.507 251.7174 251.7174 47756.835 47756.835 918.69846 918.69846 Loop time of 112.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.287 hours/ns, 8.878 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.09 | 112.09 | 112.09 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13962 | 0.13962 | 0.13962 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34009 | 0.34009 | 0.34009 | 0.0 | 0.30 Other | | 0.05995 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155882 ave 155882 max 155882 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311764 ave 311764 max 311764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311764 Ave neighs/atom = 77.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.452159244971, Press = -1.66989480686201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13910.392 -13910.392 -14040.507 -14040.507 251.7174 251.7174 47756.835 47756.835 918.69846 918.69846 19000 -13910.228 -13910.228 -14042.295 -14042.295 255.49258 255.49258 47803.599 47803.599 -379.31421 -379.31421 Loop time of 117.365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.601 hours/ns, 8.520 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.81 | 116.81 | 116.81 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094173 | 0.094173 | 0.094173 | 0.0 | 0.08 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.42138 | 0.42138 | 0.42138 | 0.0 | 0.36 Other | | 0.04002 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155870 ave 155870 max 155870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311740 ave 311740 max 311740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311740 Ave neighs/atom = 77.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.428775750829, Press = -0.946471748592891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13910.228 -13910.228 -14042.295 -14042.295 255.49258 255.49258 47803.599 47803.599 -379.31421 -379.31421 20000 -13909.836 -13909.836 -14041.633 -14041.633 254.969 254.969 47818.494 47818.494 -867.0098 -867.0098 Loop time of 111.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 30.991 hours/ns, 8.963 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.8 | 110.8 | 110.8 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099118 | 0.099118 | 0.099118 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.63017 | 0.63017 | 0.63017 | 0.0 | 0.56 Other | | 0.03976 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155894 ave 155894 max 155894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311788 ave 311788 max 311788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311788 Ave neighs/atom = 77.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.4026559773, Press = 1.12417883699713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13909.836 -13909.836 -14041.633 -14041.633 254.969 254.969 47818.494 47818.494 -867.0098 -867.0098 21000 -13906.273 -13906.273 -14038.741 -14038.741 256.26786 256.26786 47811.435 47811.435 -424.5313 -424.5313 Loop time of 115.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.947 hours/ns, 8.695 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.36 | 114.36 | 114.36 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099798 | 0.099798 | 0.099798 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46869 | 0.46869 | 0.46869 | 0.0 | 0.41 Other | | 0.07989 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155839 ave 155839 max 155839 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311678 ave 311678 max 311678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311678 Ave neighs/atom = 77.9195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.399173260065, Press = 2.67118242777808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13906.273 -13906.273 -14038.741 -14038.741 256.26786 256.26786 47811.435 47811.435 -424.5313 -424.5313 22000 -13910.667 -13910.667 -14041.965 -14041.965 254.00543 254.00543 47802.496 47802.496 -376.62527 -376.62527 Loop time of 115.393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.054 hours/ns, 8.666 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.84 | 114.84 | 114.84 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058698 | 0.058698 | 0.058698 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.43993 | 0.43993 | 0.43993 | 0.0 | 0.38 Other | | 0.04979 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155870 ave 155870 max 155870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311740 ave 311740 max 311740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311740 Ave neighs/atom = 77.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.43826971615, Press = 3.74930756063847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13910.667 -13910.667 -14041.965 -14041.965 254.00543 254.00543 47802.496 47802.496 -376.62527 -376.62527 23000 -13912.957 -13912.957 -14042.569 -14042.569 250.74343 250.74343 47761.238 47761.238 776.09822 776.09822 Loop time of 111.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 31.000 hours/ns, 8.961 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.82 | 110.82 | 110.82 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11927 | 0.11927 | 0.11927 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58089 | 0.58089 | 0.58089 | 0.0 | 0.52 Other | | 0.07985 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155850 ave 155850 max 155850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311700 ave 311700 max 311700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311700 Ave neighs/atom = 77.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.441182939295, Press = 5.5332799820177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13912.957 -13912.957 -14042.569 -14042.569 250.74343 250.74343 47761.238 47761.238 776.09822 776.09822 24000 -13910.303 -13910.303 -14041.205 -14041.205 253.24057 253.24057 47757.562 47757.562 741.96938 741.96938 Loop time of 110.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.775 hours/ns, 9.026 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.27 | 110.27 | 110.27 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11916 | 0.11916 | 0.11916 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36001 | 0.36001 | 0.36001 | 0.0 | 0.32 Other | | 0.03992 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155862 ave 155862 max 155862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311724 ave 311724 max 311724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311724 Ave neighs/atom = 77.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.482166941686, Press = 2.96406492683787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13910.303 -13910.303 -14041.205 -14041.205 253.24057 253.24057 47757.562 47757.562 741.96938 741.96938 25000 -13906.847 -13906.847 -14040.883 -14040.883 259.30212 259.30212 47760.848 47760.848 891.78995 891.78995 Loop time of 111.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.944 hours/ns, 8.977 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.82 | 110.82 | 110.82 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093747 | 0.093747 | 0.093747 | 0.0 | 0.08 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44471 | 0.44471 | 0.44471 | 0.0 | 0.40 Other | | 0.03971 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155862 ave 155862 max 155862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311724 ave 311724 max 311724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311724 Ave neighs/atom = 77.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.484293606093, Press = 1.95728693415709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13906.847 -13906.847 -14040.883 -14040.883 259.30212 259.30212 47760.848 47760.848 891.78995 891.78995 26000 -13910.334 -13910.334 -14041.171 -14041.171 253.11391 253.11391 47764.202 47764.202 660.61133 660.61133 Loop time of 107.606 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.890 hours/ns, 9.293 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.2 | 107.2 | 107.2 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058856 | 0.058856 | 0.058856 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29022 | 0.29022 | 0.29022 | 0.0 | 0.27 Other | | 0.05989 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155860 ave 155860 max 155860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311720 ave 311720 max 311720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311720 Ave neighs/atom = 77.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.549314770822, Press = 0.822617221191729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13910.334 -13910.334 -14041.171 -14041.171 253.11391 253.11391 47764.202 47764.202 660.61133 660.61133 27000 -13909.135 -13909.135 -14040.589 -14040.589 254.3064 254.3064 47783.727 47783.727 -57.108264 -57.108264 Loop time of 107.452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.848 hours/ns, 9.306 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.95 | 106.95 | 106.95 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13893 | 0.13893 | 0.13893 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28361 | 0.28361 | 0.28361 | 0.0 | 0.26 Other | | 0.07959 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155878 ave 155878 max 155878 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311756 ave 311756 max 311756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311756 Ave neighs/atom = 77.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.552945228919, Press = -0.679557357052135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13909.135 -13909.135 -14040.589 -14040.589 254.3064 254.3064 47783.727 47783.727 -57.108264 -57.108264 28000 -13905.308 -13905.308 -14039.569 -14039.569 259.73723 259.73723 47827.393 47827.393 -1245.2404 -1245.2404 Loop time of 101.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.854 ns/day, 28.096 hours/ns, 9.887 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.56 | 100.56 | 100.56 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058625 | 0.058625 | 0.058625 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46674 | 0.46674 | 0.46674 | 0.0 | 0.46 Other | | 0.05958 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155891 ave 155891 max 155891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311782 ave 311782 max 311782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311782 Ave neighs/atom = 77.9455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.567314271285, Press = 0.309799538404504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13905.308 -13905.308 -14039.569 -14039.569 259.73723 259.73723 47827.393 47827.393 -1245.2404 -1245.2404 29000 -13910.219 -13910.219 -14039.764 -14039.764 250.61237 250.61237 47841.145 47841.145 -1655.0544 -1655.0544 Loop time of 102.852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.840 ns/day, 28.570 hours/ns, 9.723 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.18 | 102.18 | 102.18 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15881 | 0.15881 | 0.15881 | 0.0 | 0.15 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.42991 | 0.42991 | 0.42991 | 0.0 | 0.42 Other | | 0.07969 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155848 ave 155848 max 155848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311696 ave 311696 max 311696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311696 Ave neighs/atom = 77.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.603312535246, Press = 1.33587830535443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13910.219 -13910.219 -14039.764 -14039.764 250.61237 250.61237 47841.145 47841.145 -1655.0544 -1655.0544 30000 -13913.119 -13913.119 -14041.183 -14041.183 247.74939 247.74939 47876.726 47876.726 -2604.5471 -2604.5471 Loop time of 101.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.216 hours/ns, 9.845 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.11 | 101.11 | 101.11 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11064 | 0.11064 | 0.11064 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34105 | 0.34105 | 0.34105 | 0.0 | 0.34 Other | | 0.01978 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155840 ave 155840 max 155840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311680 ave 311680 max 311680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311680 Ave neighs/atom = 77.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.613978382072, Press = 3.79327873517402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13913.119 -13913.119 -14041.183 -14041.183 247.74939 247.74939 47876.726 47876.726 -2604.5471 -2604.5471 31000 -13908.396 -13908.396 -14039.545 -14039.545 253.71754 253.71754 47789.883 47789.883 -138.68137 -138.68137 Loop time of 97.2366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 27.010 hours/ns, 10.284 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.729 | 96.729 | 96.729 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13895 | 0.13895 | 0.13895 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3496 | 0.3496 | 0.3496 | 0.0 | 0.36 Other | | 0.01952 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155847 ave 155847 max 155847 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311694 ave 311694 max 311694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311694 Ave neighs/atom = 77.9235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.548063998464, Press = 2.40242170820856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13908.396 -13908.396 -14039.545 -14039.545 253.71754 253.71754 47789.883 47789.883 -138.68137 -138.68137 32000 -13910.757 -13910.757 -14041.395 -14041.395 252.72785 252.72785 47737.885 47737.885 1251.3183 1251.3183 Loop time of 94.2022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.917 ns/day, 26.167 hours/ns, 10.615 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.669 | 93.669 | 93.669 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094618 | 0.094618 | 0.094618 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39933 | 0.39933 | 0.39933 | 0.0 | 0.42 Other | | 0.03969 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155845 ave 155845 max 155845 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311690 ave 311690 max 311690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311690 Ave neighs/atom = 77.9225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.460903289941, Press = 1.49498502660167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13910.757 -13910.757 -14041.395 -14041.395 252.72785 252.72785 47737.885 47737.885 1251.3183 1251.3183 33000 -13909.965 -13909.965 -14039.142 -14039.142 249.90134 249.90134 47748.546 47748.546 1096.2925 1096.2925 Loop time of 97.2902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.025 hours/ns, 10.279 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.769 | 96.769 | 96.769 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078353 | 0.078353 | 0.078353 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3587 | 0.3587 | 0.3587 | 0.0 | 0.37 Other | | 0.0841 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155869 ave 155869 max 155869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311738 ave 311738 max 311738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311738 Ave neighs/atom = 77.9345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.464436533179, Press = 0.401194494188988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13909.965 -13909.965 -14039.142 -14039.142 249.90134 249.90134 47748.546 47748.546 1096.2925 1096.2925 34000 -13909.235 -13909.235 -14040.991 -14040.991 254.88964 254.88964 47771.18 47771.18 646.85314 646.85314 Loop time of 95.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.454 hours/ns, 10.500 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.655 | 94.655 | 94.655 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39151 | 0.39151 | 0.39151 | 0.0 | 0.41 Other | | 0.03964 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155866 ave 155866 max 155866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311732 ave 311732 max 311732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311732 Ave neighs/atom = 77.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.463511781395, Press = -0.145218381905547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13909.235 -13909.235 -14040.991 -14040.991 254.88964 254.88964 47771.18 47771.18 646.85314 646.85314 35000 -13910.111 -13910.111 -14039.543 -14039.543 250.3942 250.3942 47793.823 47793.823 -192.82454 -192.82454 Loop time of 94.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.913 ns/day, 26.295 hours/ns, 10.564 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.027 | 94.027 | 94.027 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11907 | 0.11907 | 0.11907 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39738 | 0.39738 | 0.39738 | 0.0 | 0.42 Other | | 0.1198 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155884 ave 155884 max 155884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311768 ave 311768 max 311768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311768 Ave neighs/atom = 77.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.403592522097, Press = 0.216621484128027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13910.111 -13910.111 -14039.543 -14039.543 250.3942 250.3942 47793.823 47793.823 -192.82454 -192.82454 36000 -13910.609 -13910.609 -14041.216 -14041.216 252.66932 252.66932 47806.199 47806.199 -331.1542 -331.1542 Loop time of 91.8086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.502 hours/ns, 10.892 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.277 | 91.277 | 91.277 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068834 | 0.068834 | 0.068834 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44296 | 0.44296 | 0.44296 | 0.0 | 0.48 Other | | 0.01965 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155873 ave 155873 max 155873 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311746 ave 311746 max 311746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311746 Ave neighs/atom = 77.9365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.405259156751, Press = 0.424243228250022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13910.609 -13910.609 -14041.216 -14041.216 252.66932 252.66932 47806.199 47806.199 -331.1542 -331.1542 37000 -13911.399 -13911.399 -14042.919 -14042.919 254.43447 254.43447 47786.019 47786.019 59.933563 59.933563 Loop time of 99.032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.509 hours/ns, 10.098 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.372 | 98.372 | 98.372 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099669 | 0.099669 | 0.099669 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43809 | 0.43809 | 0.43809 | 0.0 | 0.44 Other | | 0.1218 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155873 ave 155873 max 155873 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311746 ave 311746 max 311746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311746 Ave neighs/atom = 77.9365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.461929655645, Press = 0.677668408215419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13911.399 -13911.399 -14042.919 -14042.919 254.43447 254.43447 47786.019 47786.019 59.933563 59.933563 38000 -13909.408 -13909.408 -14039.793 -14039.793 252.23887 252.23887 47786.65 47786.65 212.57465 212.57465 Loop time of 98.0009 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.222 hours/ns, 10.204 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.512 | 97.512 | 97.512 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084112 | 0.084112 | 0.084112 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34525 | 0.34525 | 0.34525 | 0.0 | 0.35 Other | | 0.05989 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155863 ave 155863 max 155863 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311726 ave 311726 max 311726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311726 Ave neighs/atom = 77.9315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.446574264411, Press = -0.0413491665295092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13909.408 -13909.408 -14039.793 -14039.793 252.23887 252.23887 47786.65 47786.65 212.57465 212.57465 39000 -13908.415 -13908.415 -14040.522 -14040.522 255.56862 255.56862 47865.711 47865.711 -2057.1386 -2057.1386 Loop time of 97.3514 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.042 hours/ns, 10.272 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.772 | 96.772 | 96.772 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1194 | 0.1194 | 0.1194 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43989 | 0.43989 | 0.43989 | 0.0 | 0.45 Other | | 0.01966 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155868 ave 155868 max 155868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311736 ave 311736 max 311736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311736 Ave neighs/atom = 77.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.432518586503, Press = -0.122374465097214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13908.415 -13908.415 -14040.522 -14040.522 255.56862 255.56862 47865.711 47865.711 -2057.1386 -2057.1386 40000 -13908.493 -13908.493 -14040.712 -14040.712 255.7884 255.7884 47836.8 47836.8 -1338.5449 -1338.5449 Loop time of 89.7914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.942 hours/ns, 11.137 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.311 | 89.311 | 89.311 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099101 | 0.099101 | 0.099101 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36131 | 0.36131 | 0.36131 | 0.0 | 0.40 Other | | 0.01991 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155852 ave 155852 max 155852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311704 ave 311704 max 311704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311704 Ave neighs/atom = 77.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.427647989243, Press = 1.32714300019107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13908.493 -13908.493 -14040.712 -14040.712 255.7884 255.7884 47836.8 47836.8 -1338.5449 -1338.5449 41000 -13911.761 -13911.761 -14040.587 -14040.587 249.22382 249.22382 47798.093 47798.093 -357.93284 -357.93284 Loop time of 86.2382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.955 hours/ns, 11.596 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.637 | 85.637 | 85.637 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10911 | 0.10911 | 0.10911 | 0.0 | 0.13 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.39241 | 0.39241 | 0.39241 | 0.0 | 0.46 Other | | 0.09992 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155863 ave 155863 max 155863 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311726 ave 311726 max 311726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311726 Ave neighs/atom = 77.9315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.430252701463, Press = 1.23919469691373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13911.761 -13911.761 -14040.587 -14040.587 249.22382 249.22382 47798.093 47798.093 -357.93284 -357.93284 42000 -13913.444 -13913.444 -14043.143 -14043.143 250.91179 250.91179 47804.901 47804.901 -520.73151 -520.73151 Loop time of 87.2752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.243 hours/ns, 11.458 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.895 | 86.895 | 86.895 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0389 | 0.0389 | 0.0389 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32112 | 0.32112 | 0.32112 | 0.0 | 0.37 Other | | 0.01982 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155869 ave 155869 max 155869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311738 ave 311738 max 311738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311738 Ave neighs/atom = 77.9345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.430698886757, Press = 0.623667070024622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13913.444 -13913.444 -14043.143 -14043.143 250.91179 250.91179 47804.901 47804.901 -520.73151 -520.73151 43000 -13908.815 -13908.815 -14041.642 -14041.642 256.96211 256.96211 47791.652 47791.652 -146.22625 -146.22625 Loop time of 94.2026 on 1 procs for 1000 steps with 4000 atoms Performance: 0.917 ns/day, 26.167 hours/ns, 10.615 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.744 | 93.744 | 93.744 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079018 | 0.079018 | 0.079018 | 0.0 | 0.08 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.32022 | 0.32022 | 0.32022 | 0.0 | 0.34 Other | | 0.05956 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155868 ave 155868 max 155868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311736 ave 311736 max 311736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311736 Ave neighs/atom = 77.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.398226636807, Press = 0.923058379624248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13908.815 -13908.815 -14041.642 -14041.642 256.96211 256.96211 47791.652 47791.652 -146.22625 -146.22625 44000 -13911.589 -13911.589 -14042.426 -14042.426 253.11214 253.11214 47773.351 47773.351 320.81627 320.81627 Loop time of 91.0876 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.302 hours/ns, 10.978 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.497 | 90.497 | 90.497 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39104 | 0.39104 | 0.39104 | 0.0 | 0.43 Other | | 0.08012 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155870 ave 155870 max 155870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311740 ave 311740 max 311740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311740 Ave neighs/atom = 77.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.354808848966, Press = 0.819585846970068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13911.589 -13911.589 -14042.426 -14042.426 253.11214 253.11214 47773.351 47773.351 320.81627 320.81627 45000 -13912.91 -13912.91 -14041.544 -14041.544 248.851 248.851 47732.274 47732.274 1564.2581 1564.2581 Loop time of 83.497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.194 hours/ns, 11.976 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.994 | 82.994 | 82.994 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13439 | 0.13439 | 0.13439 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32868 | 0.32868 | 0.32868 | 0.0 | 0.39 Other | | 0.04008 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155865 ave 155865 max 155865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311730 ave 311730 max 311730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311730 Ave neighs/atom = 77.9325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.335223394781, Press = 0.793629106823504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13912.91 -13912.91 -14041.544 -14041.544 248.851 248.851 47732.274 47732.274 1564.2581 1564.2581 46000 -13910.657 -13910.657 -14040.552 -14040.552 251.29104 251.29104 47740.045 47740.045 1286.5286 1286.5286 Loop time of 79.8595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.183 hours/ns, 12.522 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.468 | 79.468 | 79.468 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069187 | 0.069187 | 0.069187 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27197 | 0.27197 | 0.27197 | 0.0 | 0.34 Other | | 0.04985 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155886 ave 155886 max 155886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311772 ave 311772 max 311772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311772 Ave neighs/atom = 77.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.321438779297, Press = -0.284438554269247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13910.657 -13910.657 -14040.552 -14040.552 251.29104 251.29104 47740.045 47740.045 1286.5286 1286.5286 47000 -13908.848 -13908.848 -14036.565 -14036.565 247.0775 247.0775 47797.374 47797.374 -293.41645 -293.41645 Loop time of 72.6095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.169 hours/ns, 13.772 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.309 | 72.309 | 72.309 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0587 | 0.0587 | 0.0587 | 0.0 | 0.08 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20196 | 0.20196 | 0.20196 | 0.0 | 0.28 Other | | 0.03981 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155880 ave 155880 max 155880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311760 ave 311760 max 311760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311760 Ave neighs/atom = 77.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.312044486145, Press = -0.448489715915038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13908.848 -13908.848 -14036.565 -14036.565 247.0775 247.0775 47797.374 47797.374 -293.41645 -293.41645 48000 -13909.26 -13909.26 -14040.718 -14040.718 254.31374 254.31374 47815.536 47815.536 -885.36229 -885.36229 Loop time of 79.2235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.007 hours/ns, 12.623 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.804 | 78.804 | 78.804 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058917 | 0.058917 | 0.058917 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30047 | 0.30047 | 0.30047 | 0.0 | 0.38 Other | | 0.05982 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155833 ave 155833 max 155833 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311666 ave 311666 max 311666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311666 Ave neighs/atom = 77.9165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 47788.1209488397 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0