# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.205006867647171*${_u_distance} variable latticeconst_converted equal 4.205006867647171*1 lattice fcc ${latticeconst_converted} lattice fcc 4.20500686764717 Lattice spacing in x,y,z = 4.20501 4.20501 4.20501 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.0501 42.0501 42.0501) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0204999 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1084) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 74353.2794273218 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 74353.2794273218/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 74353.2794273218/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 74353.2794273218/(1*1*${_u_distance}) variable V0_metal equal 74353.2794273218/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 74353.2794273218*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 74353.2794273218 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 59.922561 59.922561 -112.28645 -112.28645 333.15 333.15 74353.279 74353.279 2473.8579 2473.8579 1000 153.85838 153.85838 -18.140759 -18.140759 332.744 332.744 110513.83 110513.83 5100.8397 5100.8397 Loop time of 61.9008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.195 hours/ns, 16.155 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 | 59.625 | 59.625 | 59.625 | 0.0 | 96.32 Neigh | 1.3795 | 1.3795 | 1.3795 | 0.0 | 2.23 Comm | 0.21835 | 0.21835 | 0.21835 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.59774 | 0.59774 | 0.59774 | 0.0 | 0.97 Other | | 0.08027 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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: 637042 ave 637042 max 637042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 637042 Ave neighs/atom = 159.261 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 153.85838 153.85838 -18.140759 -18.140759 332.744 332.744 110513.83 110513.83 5100.8397 5100.8397 2000 152.55151 152.55151 -20.487965 -20.487965 334.7566 334.7566 150870.12 150870.12 2502.2166 2502.2166 Loop time of 44.3669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.324 hours/ns, 22.539 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.5 | 42.5 | 42.5 | 0.0 | 95.79 Neigh | 1.2386 | 1.2386 | 1.2386 | 0.0 | 2.79 Comm | 0.11221 | 0.11221 | 0.11221 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.49748 | 0.49748 | 0.49748 | 0.0 | 1.12 Other | | 0.01893 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6663 ave 6663 max 6663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464516 ave 464516 max 464516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464516 Ave neighs/atom = 116.129 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 152.55151 152.55151 -20.487965 -20.487965 334.7566 334.7566 150870.12 150870.12 2502.2166 2502.2166 3000 156.58068 156.58068 -15.370551 -15.370551 332.65131 332.65131 194843.63 194843.63 1660.0104 1660.0104 Loop time of 34.0908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.534 ns/day, 9.470 hours/ns, 29.333 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.543 | 32.543 | 32.543 | 0.0 | 95.46 Neigh | 0.8455 | 0.8455 | 0.8455 | 0.0 | 2.48 Comm | 0.12698 | 0.12698 | 0.12698 | 0.0 | 0.37 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.53689 | 0.53689 | 0.53689 | 0.0 | 1.57 Other | | 0.03851 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358102 ave 358102 max 358102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358102 Ave neighs/atom = 89.5255 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 156.58068 156.58068 -15.370551 -15.370551 332.65131 332.65131 194843.63 194843.63 1660.0104 1660.0104 4000 161.25097 161.25097 -13.70955 -13.70955 338.473 338.473 244306.66 244306.66 1154.3262 1154.3262 Loop time of 27.0757 on 1 procs for 1000 steps with 4000 atoms Performance: 3.191 ns/day, 7.521 hours/ns, 36.933 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.662 | 25.662 | 25.662 | 0.0 | 94.78 Neigh | 0.73641 | 0.73641 | 0.73641 | 0.0 | 2.72 Comm | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.60 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.45646 | 0.45646 | 0.45646 | 0.0 | 1.69 Other | | 0.05819 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287754 ave 287754 max 287754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287754 Ave neighs/atom = 71.9385 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 161.25097 161.25097 -13.70955 -13.70955 338.473 338.473 244306.66 244306.66 1154.3262 1154.3262 5000 160.74367 160.74367 -11.543 -11.543 333.30025 333.30025 301035.55 301035.55 829.60914 829.60914 Loop time of 22.1216 on 1 procs for 1000 steps with 4000 atoms Performance: 3.906 ns/day, 6.145 hours/ns, 45.205 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.623 | 20.623 | 20.623 | 0.0 | 93.23 Neigh | 0.72518 | 0.72518 | 0.72518 | 0.0 | 3.28 Comm | 0.13878 | 0.13878 | 0.13878 | 0.0 | 0.63 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.5366 | 0.5366 | 0.5366 | 0.0 | 2.43 Other | | 0.09785 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4863 ave 4863 max 4863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 233066 ave 233066 max 233066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233066 Ave neighs/atom = 58.2665 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.674711163553, Press = 841.695856746894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.021 | 7.021 | 7.021 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 160.74367 160.74367 -11.543 -11.543 333.30025 333.30025 301035.55 301035.55 829.60914 829.60914 6000 161.90919 161.90919 -10.34701 -10.34701 333.24131 333.24131 366496.15 366496.15 625.68805 625.68805 Loop time of 18.5491 on 1 procs for 1000 steps with 4000 atoms Performance: 4.658 ns/day, 5.153 hours/ns, 53.911 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.288 | 17.288 | 17.288 | 0.0 | 93.20 Neigh | 0.56644 | 0.56644 | 0.56644 | 0.0 | 3.05 Comm | 0.055587 | 0.055587 | 0.055587 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.58195 | 0.58195 | 0.58195 | 0.0 | 3.14 Other | | 0.05753 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190714 ave 190714 max 190714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190714 Ave neighs/atom = 47.6785 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162268428156, Press = 735.643593605047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 161.90919 161.90919 -10.34701 -10.34701 333.24131 333.24131 366496.15 366496.15 625.68805 625.68805 7000 164.7154 164.7154 -7.1093354 -7.1093354 332.4066 332.4066 442984.41 442984.41 521.28799 521.28799 Loop time of 15.4519 on 1 procs for 1000 steps with 4000 atoms Performance: 5.592 ns/day, 4.292 hours/ns, 64.717 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.397 | 14.397 | 14.397 | 0.0 | 93.18 Neigh | 0.44597 | 0.44597 | 0.44597 | 0.0 | 2.89 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45906 | 0.45906 | 0.45906 | 0.0 | 2.97 Other | | 0.03668 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157236 ave 157236 max 157236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157236 Ave neighs/atom = 39.309 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.106110486255, Press = 655.895640704258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 164.7154 164.7154 -7.1093354 -7.1093354 332.4066 332.4066 442984.41 442984.41 521.28799 521.28799 8000 165.73893 165.73893 -6.1875364 -6.1875364 332.60341 332.60341 533179.29 533179.29 408.9492 408.9492 Loop time of 13.2269 on 1 procs for 1000 steps with 4000 atoms Performance: 6.532 ns/day, 3.674 hours/ns, 75.604 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.095 | 12.095 | 12.095 | 0.0 | 91.44 Neigh | 0.48481 | 0.48481 | 0.48481 | 0.0 | 3.67 Comm | 0.091095 | 0.091095 | 0.091095 | 0.0 | 0.69 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.49968 | 0.49968 | 0.49968 | 0.0 | 3.78 Other | | 0.05668 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129906 ave 129906 max 129906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129906 Ave neighs/atom = 32.4765 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178815585943, Press = 591.683452247423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 165.73893 165.73893 -6.1875364 -6.1875364 332.60341 332.60341 533179.29 533179.29 408.9492 408.9492 9000 166.45902 166.45902 -6.4205656 -6.4205656 334.44728 334.44728 638234.26 638234.26 322.44511 322.44511 Loop time of 11.2483 on 1 procs for 1000 steps with 4000 atoms Performance: 7.681 ns/day, 3.125 hours/ns, 88.903 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.294 | 10.294 | 10.294 | 0.0 | 91.52 Neigh | 0.4127 | 0.4127 | 0.4127 | 0.0 | 3.67 Comm | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41668 | 0.41668 | 0.41668 | 0.0 | 3.70 Other | | 0.01608 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3527 ave 3527 max 3527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108294 ave 108294 max 108294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108294 Ave neighs/atom = 27.0735 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.220701131553, Press = 536.338699048926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 166.45902 166.45902 -6.4205656 -6.4205656 334.44728 334.44728 638234.26 638234.26 322.44511 322.44511 10000 166.65935 166.65935 -4.797571 -4.797571 331.69504 331.69504 761397.51 761397.51 268.63948 268.63948 Loop time of 9.41618 on 1 procs for 1000 steps with 4000 atoms Performance: 9.176 ns/day, 2.616 hours/ns, 106.200 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5655 | 8.5655 | 8.5655 | 0.0 | 90.97 Neigh | 0.43131 | 0.43131 | 0.43131 | 0.0 | 4.58 Comm | 0.067121 | 0.067121 | 0.067121 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31639 | 0.31639 | 0.31639 | 0.0 | 3.36 Other | | 0.03583 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90702 ave 90702 max 90702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90702 Ave neighs/atom = 22.6755 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178885389852, Press = 489.594391159745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 166.65935 166.65935 -4.797571 -4.797571 331.69504 331.69504 761397.51 761397.51 268.63948 268.63948 11000 167.35094 167.35094 -3.9499524 -3.9499524 331.3932 331.3932 904880.39 904880.39 223.30181 223.30181 Loop time of 8.45987 on 1 procs for 1000 steps with 4000 atoms Performance: 10.213 ns/day, 2.350 hours/ns, 118.205 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5753 | 7.5753 | 7.5753 | 0.0 | 89.54 Neigh | 0.34174 | 0.34174 | 0.34174 | 0.0 | 4.04 Comm | 0.046494 | 0.046494 | 0.046494 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44051 | 0.44051 | 0.44051 | 0.0 | 5.21 Other | | 0.05585 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3071 ave 3071 max 3071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76600 ave 76600 max 76600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76600 Ave neighs/atom = 19.15 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.834094265126, Press = 449.136793628921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 167.35094 167.35094 -3.9499524 -3.9499524 331.3932 331.3932 904880.39 904880.39 223.30181 223.30181 12000 168.30284 168.30284 -3.5367716 -3.5367716 332.43538 332.43538 1073433.9 1073433.9 183.3736 183.3736 Loop time of 7.47107 on 1 procs for 1000 steps with 4000 atoms Performance: 11.565 ns/day, 2.075 hours/ns, 133.850 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5469 | 6.5469 | 6.5469 | 0.0 | 87.63 Neigh | 0.36616 | 0.36616 | 0.36616 | 0.0 | 4.90 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 1.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39755 | 0.39755 | 0.39755 | 0.0 | 5.32 Other | | 0.05564 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2928 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64370 ave 64370 max 64370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64370 Ave neighs/atom = 16.0925 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.60474862682, Press = 414.285285154576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.062 | 7.062 | 7.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 168.30284 168.30284 -3.5367716 -3.5367716 332.43538 332.43538 1073433.9 1073433.9 183.3736 183.3736 13000 168.37953 168.37953 -2.9309612 -2.9309612 331.41177 331.41177 1270959.8 1270959.8 152.3754 152.3754 Loop time of 6.44182 on 1 procs for 1000 steps with 4000 atoms Performance: 13.412 ns/day, 1.789 hours/ns, 155.236 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6518 | 5.6518 | 5.6518 | 0.0 | 87.74 Neigh | 0.31105 | 0.31105 | 0.31105 | 0.0 | 4.83 Comm | 0.063593 | 0.063593 | 0.063593 | 0.0 | 0.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40001 | 0.40001 | 0.40001 | 0.0 | 6.21 Other | | 0.01534 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2775 ave 2775 max 2775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53778 ave 53778 max 53778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53778 Ave neighs/atom = 13.4445 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.436789251057, Press = 383.891695850534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.07 | 7.07 | 7.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 168.37953 168.37953 -2.9309612 -2.9309612 331.41177 331.41177 1270959.8 1270959.8 152.3754 152.3754 14000 174.38144 174.38144 -2.0891994 -2.0891994 341.39443 341.39443 1503056.8 1503056.8 133.79096 133.79096 Loop time of 5.47214 on 1 procs for 1000 steps with 4000 atoms Performance: 15.789 ns/day, 1.520 hours/ns, 182.744 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4882 | 4.4882 | 4.4882 | 0.0 | 82.02 Neigh | 0.33821 | 0.33821 | 0.33821 | 0.0 | 6.18 Comm | 0.062778 | 0.062778 | 0.062778 | 0.0 | 1.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52796 | 0.52796 | 0.52796 | 0.0 | 9.65 Other | | 0.05497 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45938 ave 45938 max 45938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45938 Ave neighs/atom = 11.4845 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.444222493577, Press = 357.213190277391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 174.38144 174.38144 -2.0891994 -2.0891994 341.39443 341.39443 1503056.8 1503056.8 133.79096 133.79096 15000 168.43716 168.43716 -1.9494157 -1.9494157 329.62438 329.62438 1775527.8 1775527.8 107.26054 107.26054 Loop time of 4.81268 on 1 procs for 1000 steps with 4000 atoms Performance: 17.953 ns/day, 1.337 hours/ns, 207.785 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9762 | 3.9762 | 3.9762 | 0.0 | 82.62 Neigh | 0.28591 | 0.28591 | 0.28591 | 0.0 | 5.94 Comm | 0.041244 | 0.041244 | 0.041244 | 0.0 | 0.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41464 | 0.41464 | 0.41464 | 0.0 | 8.62 Other | | 0.09464 | | | 1.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2417 ave 2417 max 2417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39090 ave 39090 max 39090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39090 Ave neighs/atom = 9.7725 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.528326609642, Press = 333.567479849455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.087 | 7.087 | 7.087 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 168.43716 168.43716 -1.9494157 -1.9494157 329.62438 329.62438 1775527.8 1775527.8 107.26054 107.26054 16000 169.41435 169.41435 -1.8565958 -1.8565958 331.33526 331.33526 2093638.2 2093638.2 90.309658 90.309658 Loop time of 4.43072 on 1 procs for 1000 steps with 4000 atoms Performance: 19.500 ns/day, 1.231 hours/ns, 225.697 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.443 | 3.443 | 3.443 | 0.0 | 77.71 Neigh | 0.23821 | 0.23821 | 0.23821 | 0.0 | 5.38 Comm | 0.059917 | 0.059917 | 0.059917 | 0.0 | 1.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63507 | 0.63507 | 0.63507 | 0.0 | 14.33 Other | | 0.05452 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33092 ave 33092 max 33092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33092 Ave neighs/atom = 8.273 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.448491285312, Press = 312.442459261882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 169.41435 169.41435 -1.8565958 -1.8565958 331.33526 331.33526 2093638.2 2093638.2 90.309658 90.309658 17000 169.84289 169.84289 -1.5125758 -1.5125758 331.49877 331.49877 2466692.4 2466692.4 76.324034 76.324034 Loop time of 4.09416 on 1 procs for 1000 steps with 4000 atoms Performance: 21.103 ns/day, 1.137 hours/ns, 244.250 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4766 | 3.4766 | 3.4766 | 0.0 | 84.92 Neigh | 0.17055 | 0.17055 | 0.17055 | 0.0 | 4.17 Comm | 0.078701 | 0.078701 | 0.078701 | 0.0 | 1.92 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33404 | 0.33404 | 0.33404 | 0.0 | 8.16 Other | | 0.03422 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2046 ave 2046 max 2046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28216 ave 28216 max 28216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28216 Ave neighs/atom = 7.054 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.386083232071, Press = 293.536760050521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.119 | 7.119 | 7.119 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 169.84289 169.84289 -1.5125758 -1.5125758 331.49877 331.49877 2466692.4 2466692.4 76.324034 76.324034 18000 170.11371 170.11371 -1.3119701 -1.3119701 331.6346 331.6346 2904135.3 2904135.3 64.667785 64.667785 Loop time of 3.70539 on 1 procs for 1000 steps with 4000 atoms Performance: 23.317 ns/day, 1.029 hours/ns, 269.877 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1325 | 3.1325 | 3.1325 | 0.0 | 84.54 Neigh | 0.14581 | 0.14581 | 0.14581 | 0.0 | 3.94 Comm | 0.017976 | 0.017976 | 0.017976 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37511 | 0.37511 | 0.37511 | 0.0 | 10.12 Other | | 0.034 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1957 ave 1957 max 1957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23906 ave 23906 max 23906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23906 Ave neighs/atom = 5.9765 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.385219330854, Press = 276.536315133393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.144 | 7.144 | 7.144 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 170.11371 170.11371 -1.3119701 -1.3119701 331.6346 331.6346 2904135.3 2904135.3 64.667785 64.667785 19000 170.93107 170.93107 -1.051146 -1.051146 332.71126 332.71126 3417799.6 3417799.6 54.724646 54.724646 Loop time of 3.42455 on 1 procs for 1000 steps with 4000 atoms Performance: 25.230 ns/day, 0.951 hours/ns, 292.009 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5384 | 2.5384 | 2.5384 | 0.0 | 74.12 Neigh | 0.10036 | 0.10036 | 0.10036 | 0.0 | 2.93 Comm | 0.11728 | 0.11728 | 0.11728 | 0.0 | 3.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59495 | 0.59495 | 0.59495 | 0.0 | 17.37 Other | | 0.07356 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20458 ave 20458 max 20458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20458 Ave neighs/atom = 5.1145 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.490092198352, Press = 261.187293651128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.158 | 7.158 | 7.158 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 170.93107 170.93107 -1.051146 -1.051146 332.71126 332.71126 3417799.6 3417799.6 54.724646 54.724646 20000 169.57772 169.57772 -1.0149174 -1.0149174 330.02302 330.02302 4018346 4018346 46.008989 46.008989 Loop time of 3.24819 on 1 procs for 1000 steps with 4000 atoms Performance: 26.599 ns/day, 0.902 hours/ns, 307.863 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5233 | 2.5233 | 2.5233 | 0.0 | 77.68 Neigh | 0.17883 | 0.17883 | 0.17883 | 0.0 | 5.51 Comm | 0.096713 | 0.096713 | 0.096713 | 0.0 | 2.98 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.41574 | 0.41574 | 0.41574 | 0.0 | 12.80 Other | | 0.03357 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1703 ave 1703 max 1703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17534 ave 17534 max 17534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17534 Ave neighs/atom = 4.3835 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.558545921173, Press = 247.25316645001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.188 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 169.57772 169.57772 -1.0149174 -1.0149174 330.02302 330.02302 4018346 4018346 46.008989 46.008989 21000 171.53277 171.53277 -0.79596552 -0.79596552 333.38162 333.38162 4719696.1 4719696.1 39.647717 39.647717 Loop time of 2.92818 on 1 procs for 1000 steps with 4000 atoms Performance: 29.506 ns/day, 0.813 hours/ns, 341.510 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2918 | 2.2918 | 2.2918 | 0.0 | 78.27 Neigh | 0.11744 | 0.11744 | 0.11744 | 0.0 | 4.01 Comm | 0.075928 | 0.075928 | 0.075928 | 0.0 | 2.59 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.38904 | 0.38904 | 0.38904 | 0.0 | 13.29 Other | | 0.05395 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1578 ave 1578 max 1578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14960 ave 14960 max 14960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14960 Ave neighs/atom = 3.74 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.60422586291, Press = 234.564351704571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 171.53277 171.53277 -0.79596552 -0.79596552 333.38162 333.38162 4719696.1 4719696.1 39.647717 39.647717 22000 170.65501 170.65501 -0.7220528 -0.7220528 331.54056 331.54056 5540859.2 5540859.2 33.34177 33.34177 Loop time of 2.62731 on 1 procs for 1000 steps with 4000 atoms Performance: 32.885 ns/day, 0.730 hours/ns, 380.617 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9387 | 1.9387 | 1.9387 | 0.0 | 73.79 Neigh | 0.093208 | 0.093208 | 0.093208 | 0.0 | 3.55 Comm | 0.034956 | 0.034956 | 0.034956 | 0.0 | 1.33 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.54676 | 0.54676 | 0.54676 | 0.0 | 20.81 Other | | 0.01361 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1470 ave 1470 max 1470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12608 ave 12608 max 12608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12608 Ave neighs/atom = 3.152 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.585361758094, Press = 222.980885199223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.239 | 7.239 | 7.239 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 170.65501 170.65501 -0.7220528 -0.7220528 331.54056 331.54056 5540859.2 5540859.2 33.34177 33.34177 23000 170.43804 170.43804 -0.54815728 -0.54815728 330.78439 330.78439 6499208.2 6499208.2 28.466977 28.466977 Loop time of 2.57905 on 1 procs for 1000 steps with 4000 atoms Performance: 33.501 ns/day, 0.716 hours/ns, 387.740 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8953 | 1.8953 | 1.8953 | 0.0 | 73.49 Neigh | 0.1311 | 0.1311 | 0.1311 | 0.0 | 5.08 Comm | 0.014197 | 0.014197 | 0.014197 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44447 | 0.44447 | 0.44447 | 0.0 | 17.23 Other | | 0.09396 | | | 3.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1387 ave 1387 max 1387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10702 ave 10702 max 10702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10702 Ave neighs/atom = 2.6755 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.52440425535, Press = 212.370749434309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.277 | 7.277 | 7.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 170.43804 170.43804 -0.54815728 -0.54815728 330.78439 330.78439 6499208.2 6499208.2 28.466977 28.466977 24000 170.84586 170.84586 -0.48832828 -0.48832828 331.4576 331.4576 7617806 7617806 24.276765 24.276765 Loop time of 2.07258 on 1 procs for 1000 steps with 4000 atoms Performance: 41.687 ns/day, 0.576 hours/ns, 482.492 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3529 | 1.3529 | 1.3529 | 0.0 | 65.27 Neigh | 0.18643 | 0.18643 | 0.18643 | 0.0 | 9.00 Comm | 0.053592 | 0.053592 | 0.053592 | 0.0 | 2.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44629 | 0.44629 | 0.44629 | 0.0 | 21.53 Other | | 0.03338 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9078 ave 9078 max 9078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9078 Ave neighs/atom = 2.2695 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.464033297344, Press = 202.626980063387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 170.84586 170.84586 -0.48832828 -0.48832828 331.4576 331.4576 7617806 7617806 24.276765 24.276765 25000 170.90459 170.90459 -0.56558484 -0.56558484 331.72069 331.72069 8927453.3 8927453.3 20.539225 20.539225 Loop time of 2.21398 on 1 procs for 1000 steps with 4000 atoms Performance: 39.025 ns/day, 0.615 hours/ns, 451.674 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.431 | 1.431 | 1.431 | 0.0 | 64.64 Neigh | 0.10413 | 0.10413 | 0.10413 | 0.0 | 4.70 Comm | 0.072639 | 0.072639 | 0.072639 | 0.0 | 3.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57303 | 0.57303 | 0.57303 | 0.0 | 25.88 Other | | 0.03312 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1190 ave 1190 max 1190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7814 ave 7814 max 7814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7814 Ave neighs/atom = 1.9535 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.411312902419, Press = 193.661602026518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.366 | 7.366 | 7.366 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 170.90459 170.90459 -0.56558484 -0.56558484 331.72069 331.72069 8927453.3 8927453.3 20.539225 20.539225 26000 170.72953 170.72953 -0.38166541 -0.38166541 331.02621 331.02621 10456096 10456096 17.636643 17.636643 Loop time of 1.96258 on 1 procs for 1000 steps with 4000 atoms Performance: 44.024 ns/day, 0.545 hours/ns, 509.534 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 68.60 Neigh | 0.157 | 0.157 | 0.157 | 0.0 | 8.00 Comm | 0.072359 | 0.072359 | 0.072359 | 0.0 | 3.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37394 | 0.37394 | 0.37394 | 0.0 | 19.05 Other | | 0.01298 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1111 ave 1111 max 1111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6718 ave 6718 max 6718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6718 Ave neighs/atom = 1.6795 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.363889195806, Press = 185.387979531709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.443 | 7.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 170.72953 170.72953 -0.38166541 -0.38166541 331.02621 331.02621 10456096 10456096 17.636643 17.636643 27000 170.93402 170.93402 -0.12485258 -0.12485258 330.92499 330.92499 12241807 12241807 15.130814 15.130814 Loop time of 2.03926 on 1 procs for 1000 steps with 4000 atoms Performance: 42.368 ns/day, 0.566 hours/ns, 490.375 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4168 | 1.4168 | 1.4168 | 0.0 | 69.48 Neigh | 0.14374 | 0.14374 | 0.14374 | 0.0 | 7.05 Comm | 0.051798 | 0.051798 | 0.051798 | 0.0 | 2.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39418 | 0.39418 | 0.39418 | 0.0 | 19.33 Other | | 0.03273 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5820 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5820 Ave neighs/atom = 1.455 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.318210743523, Press = 177.736187940715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.5 | 7.5 | 7.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 170.93402 170.93402 -0.12485258 -0.12485258 330.92499 330.92499 12241807 12241807 15.130814 15.130814 28000 171.00996 171.00996 -0.2799707 -0.2799707 331.37198 331.37198 14328065 14328065 12.81797 12.81797 Loop time of 1.92627 on 1 procs for 1000 steps with 4000 atoms Performance: 44.854 ns/day, 0.535 hours/ns, 519.138 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2018 | 1.2018 | 1.2018 | 0.0 | 62.39 Neigh | 0.1448 | 0.1448 | 0.1448 | 0.0 | 7.52 Comm | 0.051531 | 0.051531 | 0.051531 | 0.0 | 2.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51487 | 0.51487 | 0.51487 | 0.0 | 26.73 Other | | 0.0132 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4910 ave 4910 max 4910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4910 Ave neighs/atom = 1.2275 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.278625451419, Press = 170.643605727411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.562 | 7.562 | 7.562 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 171.00996 171.00996 -0.2799707 -0.2799707 331.37198 331.37198 14328065 14328065 12.81797 12.81797 29000 171.34962 171.34962 -0.15582874 -0.15582874 331.78891 331.78891 16765656 16765656 11.009052 11.009052 Loop time of 1.89483 on 1 procs for 1000 steps with 4000 atoms Performance: 45.598 ns/day, 0.526 hours/ns, 527.752 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1851 | 1.1851 | 1.1851 | 0.0 | 62.54 Neigh | 0.20874 | 0.20874 | 0.20874 | 0.0 | 11.02 Comm | 0.031565 | 0.031565 | 0.031565 | 0.0 | 1.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39632 | 0.39632 | 0.39632 | 0.0 | 20.92 Other | | 0.07308 | | | 3.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1007 ave 1007 max 1007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4138 Ave neighs/atom = 1.0345 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.245737742244, Press = 164.055811715403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.664 | 7.664 | 7.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 171.34962 171.34962 -0.15582874 -0.15582874 331.78891 331.78891 16765656 16765656 11.009052 11.009052 30000 170.93169 170.93169 -0.19211349 -0.19211349 331.05061 331.05061 19612431 19612431 9.3546668 9.3546668 Loop time of 1.79143 on 1 procs for 1000 steps with 4000 atoms Performance: 48.230 ns/day, 0.498 hours/ns, 558.213 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2262 | 1.2262 | 1.2262 | 0.0 | 68.45 Neigh | 0.16723 | 0.16723 | 0.16723 | 0.0 | 9.33 Comm | 0.010826 | 0.010826 | 0.010826 | 0.0 | 0.60 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3748 | 0.3748 | 0.3748 | 0.0 | 20.92 Other | | 0.01235 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 918 ave 918 max 918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3394 Ave neighs/atom = 0.8485 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.220170409067, Press = 157.923983112903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.778 | 7.778 | 7.778 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 170.93169 170.93169 -0.19211349 -0.19211349 331.05061 331.05061 19612431 19612431 9.3546668 9.3546668 31000 171.03275 171.03275 -0.18074885 -0.18074885 331.22412 331.22412 22935527 22935527 7.9906204 7.9906204 Loop time of 1.71516 on 1 procs for 1000 steps with 4000 atoms Performance: 50.374 ns/day, 0.476 hours/ns, 583.035 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0681 | 1.0681 | 1.0681 | 0.0 | 62.28 Neigh | 0.14897 | 0.14897 | 0.14897 | 0.0 | 8.69 Comm | 0.030661 | 0.030661 | 0.030661 | 0.0 | 1.79 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39495 | 0.39495 | 0.39495 | 0.0 | 23.03 Other | | 0.07241 | | | 4.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 862 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2984 ave 2984 max 2984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2984 Ave neighs/atom = 0.746 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.199548513278, Press = 152.205468741686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.86 | 7.86 | 7.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 171.03275 171.03275 -0.18074885 -0.18074885 331.22412 331.22412 22935527 22935527 7.9906204 7.9906204 32000 171.7474 171.7474 -0.15530025 -0.15530025 332.55742 332.55742 26822759 26822759 6.8649173 6.8649173 Loop time of 1.62857 on 1 procs for 1000 steps with 4000 atoms Performance: 53.053 ns/day, 0.452 hours/ns, 614.036 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96312 | 0.96312 | 0.96312 | 0.0 | 59.14 Neigh | 0.17093 | 0.17093 | 0.17093 | 0.0 | 10.50 Comm | 0.0099757 | 0.0099757 | 0.0099757 | 0.0 | 0.61 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.45262 | 0.45262 | 0.45262 | 0.0 | 27.79 Other | | 0.0319 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 791 ave 791 max 791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2638 Ave neighs/atom = 0.6595 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.231112705356, Press = 146.863666110673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.994 | 7.994 | 7.994 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 171.7474 171.7474 -0.15530025 -0.15530025 332.55742 332.55742 26822759 26822759 6.8649173 6.8649173 33000 171.80601 171.80601 -0.11910647 -0.11910647 332.6008 332.6008 31361477 31361477 5.8646904 5.8646904 Loop time of 1.59556 on 1 procs for 1000 steps with 4000 atoms Performance: 54.150 ns/day, 0.443 hours/ns, 626.740 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88704 | 0.88704 | 0.88704 | 0.0 | 55.59 Neigh | 0.19297 | 0.19297 | 0.19297 | 0.0 | 12.09 Comm | 0.010427 | 0.010427 | 0.010427 | 0.0 | 0.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.47332 | 0.47332 | 0.47332 | 0.0 | 29.66 Other | | 0.03178 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2186 ave 2186 max 2186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2186 Ave neighs/atom = 0.5465 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.2641760884, Press = 141.863613185312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.194 | 8.194 | 8.194 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 171.80601 171.80601 -0.11910647 -0.11910647 332.6008 332.6008 31361477 31361477 5.8646904 5.8646904 34000 173.0664 173.0664 -0.13420705 -0.13420705 335.06831 335.06831 36659197 36659197 5.043596 5.043596 Loop time of 1.41255 on 1 procs for 1000 steps with 4000 atoms Performance: 61.166 ns/day, 0.392 hours/ns, 707.941 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86325 | 0.86325 | 0.86325 | 0.0 | 61.11 Neigh | 0.1534 | 0.1534 | 0.1534 | 0.0 | 10.86 Comm | 0.049517 | 0.049517 | 0.049517 | 0.0 | 3.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33429 | 0.33429 | 0.33429 | 0.0 | 23.67 Other | | 0.01205 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 713 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1852 ave 1852 max 1852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1852 Ave neighs/atom = 0.463 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.293217982773, Press = 137.175459101868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 173.0664 173.0664 -0.13420705 -0.13420705 335.06831 335.06831 36659197 36659197 5.043596 5.043596 35000 174.60585 174.60585 -0.10641506 -0.10641506 337.99273 337.99273 42845120 42845120 4.3579945 4.3579945 Loop time of 1.26491 on 1 procs for 1000 steps with 4000 atoms Performance: 68.305 ns/day, 0.351 hours/ns, 790.569 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67366 | 0.67366 | 0.67366 | 0.0 | 53.26 Neigh | 0.1161 | 0.1161 | 0.1161 | 0.0 | 9.18 Comm | 0.029619 | 0.029619 | 0.029619 | 0.0 | 2.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43379 | 0.43379 | 0.43379 | 0.0 | 34.29 Other | | 0.01172 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 677 ave 677 max 677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1626 Ave neighs/atom = 0.4065 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.328461448539, Press = 132.772851393621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.54 | 8.54 | 8.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 174.60585 174.60585 -0.10641506 -0.10641506 337.99273 337.99273 42845120 42845120 4.3579945 4.3579945 36000 174.45182 174.45182 -0.062034368 -0.062034368 337.60888 337.60888 50041076 50041076 3.7278598 3.7278598 Loop time of 1.53575 on 1 procs for 1000 steps with 4000 atoms Performance: 56.259 ns/day, 0.427 hours/ns, 651.146 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77198 | 0.77198 | 0.77198 | 0.0 | 50.27 Neigh | 0.2454 | 0.2454 | 0.2454 | 0.0 | 15.98 Comm | 0.049739 | 0.049739 | 0.049739 | 0.0 | 3.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.3966 | 0.3966 | 0.3966 | 0.0 | 25.82 Other | | 0.07201 | | | 4.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 674 ave 674 max 674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1346 ave 1346 max 1346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1346 Ave neighs/atom = 0.3365 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.312783600881, Press = 128.631170990114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.805 | 8.805 | 8.805 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 174.45182 174.45182 -0.062034368 -0.062034368 337.60888 337.60888 50041076 50041076 3.7278598 3.7278598 37000 171.62595 171.62595 -0.070804486 -0.070804486 332.15902 332.15902 58450757 58450757 3.1407553 3.1407553 Loop time of 1.25276 on 1 procs for 1000 steps with 4000 atoms Performance: 68.968 ns/day, 0.348 hours/ns, 798.236 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79568 | 0.79568 | 0.79568 | 0.0 | 63.51 Neigh | 0.1466 | 0.1466 | 0.1466 | 0.0 | 11.70 Comm | 0.0093019 | 0.0093019 | 0.0093019 | 0.0 | 0.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29012 | 0.29012 | 0.29012 | 0.0 | 23.16 Other | | 0.01102 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 663 ave 663 max 663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1202 Ave neighs/atom = 0.3005 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.32298048661, Press = 124.729984581825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.098 | 9.098 | 9.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 171.62595 171.62595 -0.070804486 -0.070804486 332.15902 332.15902 58450757 58450757 3.1407553 3.1407553 38000 170.71344 170.71344 -0.08533377 -0.08533377 330.42181 330.42181 68225297 68225297 2.6721693 2.6721693 Loop time of 1.50159 on 1 procs for 1000 steps with 4000 atoms Performance: 57.539 ns/day, 0.417 hours/ns, 665.963 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79187 | 0.79187 | 0.79187 | 0.0 | 52.74 Neigh | 0.25422 | 0.25422 | 0.25422 | 0.0 | 16.93 Comm | 0.029714 | 0.029714 | 0.029714 | 0.0 | 1.98 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39418 | 0.39418 | 0.39418 | 0.0 | 26.25 Other | | 0.03158 | | | 2.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1030 Ave neighs/atom = 0.2575 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.30460921718, Press = 121.049481231222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.421 | 9.421 | 9.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 170.71344 170.71344 -0.08533377 -0.08533377 330.42181 330.42181 68225297 68225297 2.6721693 2.6721693 39000 173.00219 173.00219 -0.060401408 -0.060401408 334.80132 334.80132 79627002 79627002 2.3245419 2.3245419 Loop time of 1.43843 on 1 procs for 1000 steps with 4000 atoms Performance: 60.066 ns/day, 0.400 hours/ns, 695.203 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68034 | 0.68034 | 0.68034 | 0.0 | 47.30 Neigh | 0.28105 | 0.28105 | 0.28105 | 0.0 | 19.54 Comm | 0.0094721 | 0.0094721 | 0.0094721 | 0.0 | 0.66 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.45607 | 0.45607 | 0.45607 | 0.0 | 31.71 Other | | 0.01144 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 601 ave 601 max 601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888 Ave neighs/atom = 0.222 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 79627002.0499237 A^3 has become larger than 74353279.4273218 A^3. Aborting calculation. Total wall time: 0:05:45