# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.639087498188019*${_u_distance} variable latticeconst_converted equal 3.639087498188019*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63908749818802 Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000442028 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_005 pair_coeff * * Cu 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 48192.2822398585 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2822398585/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2822398585/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2822398585/(1*1*${_u_distance}) variable V0_metal equal 48192.2822398585/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48192.2822398585*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48192.2822398585 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12960.256 -12960.256 -13132.465 -13132.465 333.15 333.15 48192.282 48192.282 3816.7343 3816.7343 1000 -12774.098 -12774.098 -12950.753 -12950.753 341.75049 341.75049 48746.889 48746.889 -151.21691 -151.21691 Loop time of 28.4205 on 1 procs for 1000 steps with 4000 atoms Performance: 3.040 ns/day, 7.895 hours/ns, 35.186 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.941 | 27.941 | 27.941 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12311 | 0.12311 | 0.12311 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29498 | 0.29498 | 0.29498 | 0.0 | 1.04 Other | | 0.0617 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12774.098 -12774.098 -12950.753 -12950.753 341.75049 341.75049 48746.889 48746.889 -151.21691 -151.21691 2000 -12789.029 -12789.029 -12953.98 -12953.98 319.10936 319.10936 48659.867 48659.867 1747.8869 1747.8869 Loop time of 31.1258 on 1 procs for 1000 steps with 4000 atoms Performance: 2.776 ns/day, 8.646 hours/ns, 32.128 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.69 | 30.69 | 30.69 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094192 | 0.094192 | 0.094192 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.31974 | 0.31974 | 0.31974 | 0.0 | 1.03 Other | | 0.02146 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708860 ave 708860 max 708860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708860 Ave neighs/atom = 177.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12789.029 -12789.029 -12953.98 -12953.98 319.10936 319.10936 48659.867 48659.867 1747.8869 1747.8869 3000 -12780.256 -12780.256 -12955.829 -12955.829 339.65699 339.65699 48724.45 48724.45 -214.1867 -214.1867 Loop time of 34.7005 on 1 procs for 1000 steps with 4000 atoms Performance: 2.490 ns/day, 9.639 hours/ns, 28.818 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.081 | 34.081 | 34.081 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094852 | 0.094852 | 0.094852 | 0.0 | 0.27 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.46871 | 0.46871 | 0.46871 | 0.0 | 1.35 Other | | 0.05597 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709598 ave 709598 max 709598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709598 Ave neighs/atom = 177.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12780.256 -12780.256 -12955.829 -12955.829 339.65699 339.65699 48724.45 48724.45 -214.1867 -214.1867 4000 -12785.713 -12785.713 -12957.294 -12957.294 331.93585 331.93585 48727.372 48727.372 -523.66747 -523.66747 Loop time of 35.9761 on 1 procs for 1000 steps with 4000 atoms Performance: 2.402 ns/day, 9.993 hours/ns, 27.796 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.439 | 35.439 | 35.439 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10833 | 0.10833 | 0.10833 | 0.0 | 0.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.38712 | 0.38712 | 0.38712 | 0.0 | 1.08 Other | | 0.04159 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708886 ave 708886 max 708886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708886 Ave neighs/atom = 177.221 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12785.713 -12785.713 -12957.294 -12957.294 331.93585 331.93585 48727.372 48727.372 -523.66747 -523.66747 5000 -12785.244 -12785.244 -12954.806 -12954.806 328.02934 328.02934 48753.791 48753.791 -759.95475 -759.95475 Loop time of 42.3437 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.762 hours/ns, 23.616 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.78 | 41.78 | 41.78 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17455 | 0.17455 | 0.17455 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36734 | 0.36734 | 0.36734 | 0.0 | 0.87 Other | | 0.02162 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708784 ave 708784 max 708784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708784 Ave neighs/atom = 177.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.177728275418, Press = -500.441025911018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12785.244 -12785.244 -12954.806 -12954.806 328.02934 328.02934 48753.791 48753.791 -759.95475 -759.95475 6000 -12781.533 -12781.533 -12956.795 -12956.795 339.05693 339.05693 48714.382 48714.382 237.94162 237.94162 Loop time of 39.7203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.175 ns/day, 11.033 hours/ns, 25.176 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.058 | 39.058 | 39.058 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21741 | 0.21741 | 0.21741 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38324 | 0.38324 | 0.38324 | 0.0 | 0.96 Other | | 0.06192 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708694 ave 708694 max 708694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708694 Ave neighs/atom = 177.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.556309094013, Press = -14.8061353087577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12781.533 -12781.533 -12956.795 -12956.795 339.05693 339.05693 48714.382 48714.382 237.94162 237.94162 7000 -12786.636 -12786.636 -12955.78 -12955.78 327.2205 327.2205 48727.019 48727.019 -494.00865 -494.00865 Loop time of 45.2373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.566 hours/ns, 22.106 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.445 | 44.445 | 44.445 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18365 | 0.18365 | 0.18365 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.56666 | 0.56666 | 0.56666 | 0.0 | 1.25 Other | | 0.04192 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708664 ave 708664 max 708664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708664 Ave neighs/atom = 177.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.127602864439, Press = -32.2197470813258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12786.636 -12786.636 -12955.78 -12955.78 327.2205 327.2205 48727.019 48727.019 -494.00865 -494.00865 8000 -12782.619 -12782.619 -12958.427 -12958.427 340.11225 340.11225 48669.279 48669.279 1327.3949 1327.3949 Loop time of 46.4852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.859 ns/day, 12.913 hours/ns, 21.512 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.849 | 45.849 | 45.849 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48048 | 0.48048 | 0.48048 | 0.0 | 1.03 Other | | 0.04151 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708738 ave 708738 max 708738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708738 Ave neighs/atom = 177.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.963440156305, Press = -0.826369543699398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12782.619 -12782.619 -12958.427 -12958.427 340.11225 340.11225 48669.279 48669.279 1327.3949 1327.3949 9000 -12783.163 -12783.163 -12957.189 -12957.189 336.66387 336.66387 48764.166 48764.166 -1417.3489 -1417.3489 Loop time of 45.2906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.581 hours/ns, 22.080 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.351 | 44.351 | 44.351 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1748 | 0.1748 | 0.1748 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.67257 | 0.67257 | 0.67257 | 0.0 | 1.49 Other | | 0.09197 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709306 ave 709306 max 709306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709306 Ave neighs/atom = 177.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814441852283, Press = -0.172484899301594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12783.163 -12783.163 -12957.189 -12957.189 336.66387 336.66387 48764.166 48764.166 -1417.3489 -1417.3489 10000 -12786.341 -12786.341 -12957.898 -12957.898 331.88854 331.88854 48721.644 48721.644 -111.90825 -111.90825 Loop time of 46.5398 on 1 procs for 1000 steps with 4000 atoms Performance: 1.856 ns/day, 12.928 hours/ns, 21.487 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.778 | 45.778 | 45.778 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2357 | 0.2357 | 0.2357 | 0.0 | 0.51 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.50396 | 0.50396 | 0.50396 | 0.0 | 1.08 Other | | 0.02235 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708604 ave 708604 max 708604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708604 Ave neighs/atom = 177.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.792001174325, Press = -12.791854511284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12786.341 -12786.341 -12957.898 -12957.898 331.88854 331.88854 48721.644 48721.644 -111.90825 -111.90825 11000 -12780.958 -12780.958 -12953.809 -12953.809 334.39282 334.39282 48760.794 48760.794 -1257.2091 -1257.2091 Loop time of 46.5928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.463 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.797 | 45.797 | 45.797 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15522 | 0.15522 | 0.15522 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57879 | 0.57879 | 0.57879 | 0.0 | 1.24 Other | | 0.06191 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708826 ave 708826 max 708826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708826 Ave neighs/atom = 177.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714113618895, Press = -2.81742653717208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12780.958 -12780.958 -12953.809 -12953.809 334.39282 334.39282 48760.794 48760.794 -1257.2091 -1257.2091 12000 -12787.449 -12787.449 -12959.797 -12959.797 333.4198 333.4198 48686.079 48686.079 592.09988 592.09988 Loop time of 46.0755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.799 hours/ns, 21.704 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.267 | 45.267 | 45.267 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17508 | 0.17508 | 0.17508 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.57124 | 0.57124 | 0.57124 | 0.0 | 1.24 Other | | 0.06179 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708492 ave 708492 max 708492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708492 Ave neighs/atom = 177.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.542680051655, Press = -7.59679899463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12787.449 -12787.449 -12959.797 -12959.797 333.4198 333.4198 48686.079 48686.079 592.09988 592.09988 13000 -12782.616 -12782.616 -12955.426 -12955.426 334.31388 334.31388 48691.75 48691.75 661.9266 661.9266 Loop time of 43.7143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.976 ns/day, 12.143 hours/ns, 22.876 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.197 | 43.197 | 43.197 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11423 | 0.11423 | 0.11423 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.36131 | 0.36131 | 0.36131 | 0.0 | 0.83 Other | | 0.04153 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709074 ave 709074 max 709074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709074 Ave neighs/atom = 177.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.454852372094, Press = -1.57687880530237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12782.616 -12782.616 -12955.426 -12955.426 334.31388 334.31388 48691.75 48691.75 661.9266 661.9266 14000 -12793.464 -12793.464 -12961.202 -12961.202 324.50037 324.50037 48727.69 48727.69 -618.47065 -618.47065 Loop time of 44.9939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.498 hours/ns, 22.225 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.283 | 44.283 | 44.283 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17501 | 0.17501 | 0.17501 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4939 | 0.4939 | 0.4939 | 0.0 | 1.10 Other | | 0.04216 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709126 ave 709126 max 709126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709126 Ave neighs/atom = 177.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.344846530109, Press = -1.76315830403717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12793.464 -12793.464 -12961.202 -12961.202 324.50037 324.50037 48727.69 48727.69 -618.47065 -618.47065 15000 -12780.871 -12780.871 -12953.233 -12953.233 333.4471 333.4471 48680.354 48680.354 1314.3235 1314.3235 Loop time of 42.9824 on 1 procs for 1000 steps with 4000 atoms Performance: 2.010 ns/day, 11.940 hours/ns, 23.265 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.394 | 42.394 | 42.394 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39154 | 0.39154 | 0.39154 | 0.0 | 0.91 Other | | 0.04175 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708778 ave 708778 max 708778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708778 Ave neighs/atom = 177.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.356768733091, Press = -2.38618280232414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12780.871 -12780.871 -12953.233 -12953.233 333.4471 333.4471 48680.354 48680.354 1314.3235 1314.3235 16000 -12783.768 -12783.768 -12955.366 -12955.366 331.96821 331.96821 48764.283 48764.283 -1365.0839 -1365.0839 Loop time of 43.7095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.142 hours/ns, 22.878 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.998 | 42.998 | 42.998 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11727 | 0.11727 | 0.11727 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5328 | 0.5328 | 0.5328 | 0.0 | 1.22 Other | | 0.06188 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709250 ave 709250 max 709250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709250 Ave neighs/atom = 177.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.5357826475, Press = -0.392800826082108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12783.768 -12783.768 -12955.366 -12955.366 331.96821 331.96821 48764.283 48764.283 -1365.0839 -1365.0839 17000 -12779.442 -12779.442 -12952.709 -12952.709 335.19811 335.19811 48749.103 48749.103 -768.78475 -768.78475 Loop time of 42.2756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.743 hours/ns, 23.654 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.487 | 41.487 | 41.487 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25578 | 0.25578 | 0.25578 | 0.0 | 0.61 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3904 | 0.3904 | 0.3904 | 0.0 | 0.92 Other | | 0.1419 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708296 ave 708296 max 708296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708296 Ave neighs/atom = 177.074 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.64251720139, Press = -7.17342947142502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12779.442 -12779.442 -12952.709 -12952.709 335.19811 335.19811 48749.103 48749.103 -768.78475 -768.78475 18000 -12782.881 -12782.881 -12955.904 -12955.904 334.72492 334.72492 48701.87 48701.87 398.68818 398.68818 Loop time of 44.1876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.274 hours/ns, 22.631 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.537 | 43.537 | 43.537 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094216 | 0.094216 | 0.094216 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53025 | 0.53025 | 0.53025 | 0.0 | 1.20 Other | | 0.02643 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708718 ave 708718 max 708718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708718 Ave neighs/atom = 177.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864585761398, Press = -1.27266520449356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12782.881 -12782.881 -12955.904 -12955.904 334.72492 334.72492 48701.87 48701.87 398.68818 398.68818 19000 -12783.18 -12783.18 -12953.242 -12953.242 328.99576 328.99576 48737.634 48737.634 -600.18937 -600.18937 Loop time of 41.6721 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.576 hours/ns, 23.997 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.933 | 40.933 | 40.933 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50266 | 0.50266 | 0.50266 | 0.0 | 1.21 Other | | 0.0818 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709386 ave 709386 max 709386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709386 Ave neighs/atom = 177.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.883179201562, Press = -2.8900456113052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12783.18 -12783.18 -12953.242 -12953.242 328.99576 328.99576 48737.634 48737.634 -600.18937 -600.18937 20000 -12780.012 -12780.012 -12954.045 -12954.045 336.6781 336.6781 48712.39 48712.39 261.11466 261.11466 Loop time of 42.2092 on 1 procs for 1000 steps with 4000 atoms Performance: 2.047 ns/day, 11.725 hours/ns, 23.692 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.527 | 41.527 | 41.527 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19492 | 0.19492 | 0.19492 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44546 | 0.44546 | 0.44546 | 0.0 | 1.06 Other | | 0.04169 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708756 ave 708756 max 708756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708756 Ave neighs/atom = 177.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.08737556442, Press = -4.43512913004004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12780.012 -12780.012 -12954.045 -12954.045 336.6781 336.6781 48712.39 48712.39 261.11466 261.11466 21000 -12786.699 -12786.699 -12955.259 -12955.259 326.09005 326.09005 48717.084 48717.084 -77.714245 -77.714245 Loop time of 40.8028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.117 ns/day, 11.334 hours/ns, 24.508 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.042 | 40.042 | 40.042 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18481 | 0.18481 | 0.18481 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53347 | 0.53347 | 0.53347 | 0.0 | 1.31 Other | | 0.04205 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708960 ave 708960 max 708960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708960 Ave neighs/atom = 177.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.109508661492, Press = -1.81048216152816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12786.699 -12786.699 -12955.259 -12955.259 326.09005 326.09005 48717.084 48717.084 -77.714245 -77.714245 22000 -12787.837 -12787.837 -12957.024 -12957.024 327.30404 327.30404 48744.134 48744.134 -996.86176 -996.86176 Loop time of 42.8704 on 1 procs for 1000 steps with 4000 atoms Performance: 2.015 ns/day, 11.908 hours/ns, 23.326 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.189 | 42.189 | 42.189 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20497 | 0.20497 | 0.20497 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.41349 | 0.41349 | 0.41349 | 0.0 | 0.96 Other | | 0.06269 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709006 ave 709006 max 709006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709006 Ave neighs/atom = 177.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.102284690264, Press = -2.09930635325794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12787.837 -12787.837 -12957.024 -12957.024 327.30404 327.30404 48744.134 48744.134 -996.86176 -996.86176 23000 -12781.499 -12781.499 -12953.265 -12953.265 332.29215 332.29215 48720.146 48720.146 196.46831 196.46831 Loop time of 42.6504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.847 hours/ns, 23.446 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.961 | 41.961 | 41.961 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15502 | 0.15502 | 0.15502 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45244 | 0.45244 | 0.45244 | 0.0 | 1.06 Other | | 0.08184 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708648 ave 708648 max 708648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708648 Ave neighs/atom = 177.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.08350112521, Press = -2.26435691760918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12781.499 -12781.499 -12953.265 -12953.265 332.29215 332.29215 48720.146 48720.146 196.46831 196.46831 24000 -12786.618 -12786.618 -12955.962 -12955.962 327.60683 327.60683 48759.408 48759.408 -1341.4794 -1341.4794 Loop time of 43.0844 on 1 procs for 1000 steps with 4000 atoms Performance: 2.005 ns/day, 11.968 hours/ns, 23.210 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.352 | 42.352 | 42.352 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15511 | 0.15511 | 0.15511 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.55576 | 0.55576 | 0.55576 | 0.0 | 1.29 Other | | 0.02183 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709006 ave 709006 max 709006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709006 Ave neighs/atom = 177.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.118233170648, Press = -2.59302350815763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12786.618 -12786.618 -12955.962 -12955.962 327.60683 327.60683 48759.408 48759.408 -1341.4794 -1341.4794 25000 -12786.293 -12786.293 -12957.659 -12957.659 331.51912 331.51912 48687.822 48687.822 755.88109 755.88109 Loop time of 42.3229 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.756 hours/ns, 23.628 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.746 | 41.746 | 41.746 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11492 | 0.11492 | 0.11492 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39997 | 0.39997 | 0.39997 | 0.0 | 0.95 Other | | 0.06169 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708586 ave 708586 max 708586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708586 Ave neighs/atom = 177.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.994755719218, Press = -4.91528945705372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12786.293 -12786.293 -12957.659 -12957.659 331.51912 331.51912 48687.822 48687.822 755.88109 755.88109 26000 -12784.481 -12784.481 -12957.087 -12957.087 333.9187 333.9187 48698.804 48698.804 513.19327 513.19327 Loop time of 41.7825 on 1 procs for 1000 steps with 4000 atoms Performance: 2.068 ns/day, 11.606 hours/ns, 23.933 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.245 | 41.245 | 41.245 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054998 | 0.054998 | 0.054998 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43113 | 0.43113 | 0.43113 | 0.0 | 1.03 Other | | 0.05168 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709250 ave 709250 max 709250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709250 Ave neighs/atom = 177.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.983479034533, Press = -0.346493231816625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12784.481 -12784.481 -12957.087 -12957.087 333.9187 333.9187 48698.804 48698.804 513.19327 513.19327 27000 -12780.892 -12780.892 -12954.708 -12954.708 336.25926 336.25926 48826.365 48826.365 -3206.2995 -3206.2995 Loop time of 41.8526 on 1 procs for 1000 steps with 4000 atoms Performance: 2.064 ns/day, 11.626 hours/ns, 23.893 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.074 | 41.074 | 41.074 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22498 | 0.22498 | 0.22498 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51175 | 0.51175 | 0.51175 | 0.0 | 1.22 Other | | 0.04179 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709318 ave 709318 max 709318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709318 Ave neighs/atom = 177.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.961399869556, Press = -3.35959929797563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12780.892 -12780.892 -12954.708 -12954.708 336.25926 336.25926 48826.365 48826.365 -3206.2995 -3206.2995 28000 -12788.784 -12788.784 -12959.725 -12959.725 330.69655 330.69655 48656.871 48656.871 1417.2142 1417.2142 Loop time of 41.7192 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.589 hours/ns, 23.970 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.051 | 41.051 | 41.051 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17442 | 0.17442 | 0.17442 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4718 | 0.4718 | 0.4718 | 0.0 | 1.13 Other | | 0.02184 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 707912 ave 707912 max 707912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707912 Ave neighs/atom = 176.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.923428574216, Press = -3.92381454219854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12788.784 -12788.784 -12959.725 -12959.725 330.69655 330.69655 48656.871 48656.871 1417.2142 1417.2142 29000 -12781.913 -12781.913 -12955.17 -12955.17 335.17772 335.17772 48695.256 48695.256 776.39766 776.39766 Loop time of 40.4456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.136 ns/day, 11.235 hours/ns, 24.725 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.757 | 39.757 | 39.757 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11468 | 0.11468 | 0.11468 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.49157 | 0.49157 | 0.49157 | 0.0 | 1.22 Other | | 0.08193 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709252 ave 709252 max 709252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709252 Ave neighs/atom = 177.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.935511980073, Press = -0.329395930247385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12781.913 -12781.913 -12955.17 -12955.17 335.17772 335.17772 48695.256 48695.256 776.39766 776.39766 30000 -12784.789 -12784.789 -12957.405 -12957.405 333.93682 333.93682 48766.682 48766.682 -1482.4331 -1482.4331 Loop time of 37.9086 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.530 hours/ns, 26.379 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.171 | 37.171 | 37.171 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17435 | 0.17435 | 0.17435 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47149 | 0.47149 | 0.47149 | 0.0 | 1.24 Other | | 0.09161 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709270 ave 709270 max 709270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709270 Ave neighs/atom = 177.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894383563559, Press = -1.29859058192582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12784.789 -12784.789 -12957.405 -12957.405 333.93682 333.93682 48766.682 48766.682 -1482.4331 -1482.4331 31000 -12782.615 -12782.615 -12957.366 -12957.366 338.06726 338.06726 48690.918 48690.918 811.57133 811.57133 Loop time of 38.4091 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.669 hours/ns, 26.035 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.651 | 37.651 | 37.651 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074277 | 0.074277 | 0.074277 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.60187 | 0.60187 | 0.60187 | 0.0 | 1.57 Other | | 0.0817 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708580 ave 708580 max 708580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708580 Ave neighs/atom = 177.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906522769407, Press = -2.8486405867842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12782.615 -12782.615 -12957.366 -12957.366 338.06726 338.06726 48690.918 48690.918 811.57133 811.57133 32000 -12781.572 -12781.572 -12956.218 -12956.218 337.86373 337.86373 48708.842 48708.842 463.42188 463.42188 Loop time of 38.4433 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.679 hours/ns, 26.012 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.74 | 37.74 | 37.74 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11542 | 0.11542 | 0.11542 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50494 | 0.50494 | 0.50494 | 0.0 | 1.31 Other | | 0.08257 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709148 ave 709148 max 709148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709148 Ave neighs/atom = 177.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.868774451431, Press = -0.219063931065191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12781.572 -12781.572 -12956.218 -12956.218 337.86373 337.86373 48708.842 48708.842 463.42188 463.42188 33000 -12780.69 -12780.69 -12956.849 -12956.849 340.79005 340.79005 48789.387 48789.387 -2071.5 -2071.5 Loop time of 38.5437 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.707 hours/ns, 25.945 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.967 | 37.967 | 37.967 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13417 | 0.13417 | 0.13417 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39099 | 0.39099 | 0.39099 | 0.0 | 1.01 Other | | 0.05185 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709226 ave 709226 max 709226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709226 Ave neighs/atom = 177.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.947898135592, Press = -2.08843635308388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12780.69 -12780.69 -12956.849 -12956.849 340.79005 340.79005 48789.387 48789.387 -2071.5 -2071.5 34000 -12784.539 -12784.539 -12960.033 -12960.033 339.50521 339.50521 48678.398 48678.398 1021.1067 1021.1067 Loop time of 38.3671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.658 hours/ns, 26.064 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.675 | 37.675 | 37.675 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15464 | 0.15464 | 0.15464 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5156 | 0.5156 | 0.5156 | 0.0 | 1.34 Other | | 0.0217 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708394 ave 708394 max 708394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708394 Ave neighs/atom = 177.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.983888654388, Press = -1.97187091337288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12784.539 -12784.539 -12960.033 -12960.033 339.50521 339.50521 48678.398 48678.398 1021.1067 1021.1067 35000 -12780.814 -12780.814 -12954.013 -12954.013 335.06522 335.06522 48751.637 48751.637 -817.47823 -817.47823 Loop time of 36.1472 on 1 procs for 1000 steps with 4000 atoms Performance: 2.390 ns/day, 10.041 hours/ns, 27.665 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.669 | 35.669 | 35.669 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074264 | 0.074264 | 0.074264 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36211 | 0.36211 | 0.36211 | 0.0 | 1.00 Other | | 0.04179 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709072 ave 709072 max 709072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709072 Ave neighs/atom = 177.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.062731426245, Press = 0.737243703779106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12780.814 -12780.814 -12954.013 -12954.013 335.06522 335.06522 48751.637 48751.637 -817.47823 -817.47823 36000 -12782.602 -12782.602 -12955.799 -12955.799 335.06091 335.06091 48738.196 48738.196 -426.88761 -426.88761 Loop time of 35.5416 on 1 procs for 1000 steps with 4000 atoms Performance: 2.431 ns/day, 9.873 hours/ns, 28.136 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.912 | 34.912 | 34.912 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.44111 | 0.44111 | 0.44111 | 0.0 | 1.24 Other | | 0.07937 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708590 ave 708590 max 708590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708590 Ave neighs/atom = 177.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.076297024063, Press = -2.20642426471898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12782.602 -12782.602 -12955.799 -12955.799 335.06091 335.06091 48738.196 48738.196 -426.88761 -426.88761 37000 -12785.733 -12785.733 -12955.774 -12955.774 328.95608 328.95608 48682.691 48682.691 954.59823 954.59823 Loop time of 33.2554 on 1 procs for 1000 steps with 4000 atoms Performance: 2.598 ns/day, 9.238 hours/ns, 30.070 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.686 | 32.686 | 32.686 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40288 | 0.40288 | 0.40288 | 0.0 | 1.21 Other | | 0.04205 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708936 ave 708936 max 708936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708936 Ave neighs/atom = 177.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.084538483372, Press = -1.49150280821662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12785.733 -12785.733 -12955.774 -12955.774 328.95608 328.95608 48682.691 48682.691 954.59823 954.59823 38000 -12780.321 -12780.321 -12954.246 -12954.246 336.46822 336.46822 48740.717 48740.717 -418.31786 -418.31786 Loop time of 38.6395 on 1 procs for 1000 steps with 4000 atoms Performance: 2.236 ns/day, 10.733 hours/ns, 25.880 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.064 | 38.064 | 38.064 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11558 | 0.11558 | 0.11558 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39835 | 0.39835 | 0.39835 | 0.0 | 1.03 Other | | 0.06198 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709078 ave 709078 max 709078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709078 Ave neighs/atom = 177.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.116478797803, Press = -0.350739620182408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12780.321 -12780.321 -12954.246 -12954.246 336.46822 336.46822 48740.717 48740.717 -418.31786 -418.31786 39000 -12783.784 -12783.784 -12959.919 -12959.919 340.74376 340.74376 48734.705 48734.705 -597.17191 -597.17191 Loop time of 37.8814 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.398 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.353 | 37.353 | 37.353 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13449 | 0.13449 | 0.13449 | 0.0 | 0.36 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35215 | 0.35215 | 0.35215 | 0.0 | 0.93 Other | | 0.04171 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709008 ave 709008 max 709008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709008 Ave neighs/atom = 177.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.097839327143, Press = -2.013363969336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12783.784 -12783.784 -12959.919 -12959.919 340.74376 340.74376 48734.705 48734.705 -597.17191 -597.17191 40000 -12781.628 -12781.628 -12956.554 -12956.554 338.40586 338.40586 48614.184 48614.184 3191.9468 3191.9468 Loop time of 37.5065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.304 ns/day, 10.418 hours/ns, 26.662 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.9 | 36.9 | 36.9 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094171 | 0.094171 | 0.094171 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49073 | 0.49073 | 0.49073 | 0.0 | 1.31 Other | | 0.02173 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708686 ave 708686 max 708686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708686 Ave neighs/atom = 177.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178506656392, Press = -1.34810022582974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12781.628 -12781.628 -12956.554 -12956.554 338.40586 338.40586 48614.184 48614.184 3191.9468 3191.9468 41000 -12784.577 -12784.577 -12954.409 -12954.409 328.55216 328.55216 48755.51 48755.51 -975.77691 -975.77691 Loop time of 36.538 on 1 procs for 1000 steps with 4000 atoms Performance: 2.365 ns/day, 10.149 hours/ns, 27.369 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.831 | 35.831 | 35.831 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14462 | 0.14462 | 0.14462 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52053 | 0.52053 | 0.52053 | 0.0 | 1.42 Other | | 0.04186 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709932 ave 709932 max 709932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709932 Ave neighs/atom = 177.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.197746767322, Press = 1.12529636922231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12784.577 -12784.577 -12954.409 -12954.409 328.55216 328.55216 48755.51 48755.51 -975.77691 -975.77691 42000 -12780.567 -12780.567 -12955.737 -12955.737 338.87759 338.87759 48792.027 48792.027 -1889.7045 -1889.7045 Loop time of 35.9028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.406 ns/day, 9.973 hours/ns, 27.853 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.333 | 35.333 | 35.333 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13411 | 0.13411 | 0.13411 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41359 | 0.41359 | 0.41359 | 0.0 | 1.15 Other | | 0.0217 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708890 ave 708890 max 708890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708890 Ave neighs/atom = 177.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.249660707348, Press = -2.18948073442991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12780.567 -12780.567 -12955.737 -12955.737 338.87759 338.87759 48792.027 48792.027 -1889.7045 -1889.7045 43000 -12782.082 -12782.082 -12953.389 -12953.389 331.40437 331.40437 48679.695 48679.695 1282.9553 1282.9553 Loop time of 35.4731 on 1 procs for 1000 steps with 4000 atoms Performance: 2.436 ns/day, 9.854 hours/ns, 28.190 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.815 | 34.815 | 34.815 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14482 | 0.14482 | 0.14482 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49128 | 0.49128 | 0.49128 | 0.0 | 1.38 Other | | 0.02174 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708390 ave 708390 max 708390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708390 Ave neighs/atom = 177.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.245421341712, Press = -1.81253219714664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12782.082 -12782.082 -12953.389 -12953.389 331.40437 331.40437 48679.695 48679.695 1282.9553 1282.9553 44000 -12780.131 -12780.131 -12953.787 -12953.787 335.94905 335.94905 48722.017 48722.017 69.205613 69.205613 Loop time of 33.6226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.570 ns/day, 9.340 hours/ns, 29.742 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.145 | 33.145 | 33.145 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11463 | 0.11463 | 0.11463 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34057 | 0.34057 | 0.34057 | 0.0 | 1.01 Other | | 0.02206 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709268 ave 709268 max 709268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709268 Ave neighs/atom = 177.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 48717.754254692 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0