# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.9211406409740452*${_u_distance} variable latticeconst_converted equal 3.9211406409740452*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92114064097405 Lattice spacing in x,y,z = 3.92114 3.92114 3.92114 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.2114 39.2114 39.2114) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000462055 secs variable mass_converted equal 106.42*${_u_mass} variable mass_converted equal 106.42*1 # specify which KIM Model to use pair_style kim EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Pd mass 1 ${mass_converted} mass 1 106.42 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60288.8859383621 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.8859383621/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.8859383621/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.8859383621/(1*1*${_u_distance}) variable V0_metal equal 60288.8859383621/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60288.8859383621*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60288.8859383621 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -20653.252 -20653.252 -20794.446 -20794.446 273.15 273.15 60288.886 60288.886 2501.4661 2501.4661 1000 -20506.626 -20506.626 -20655.214 -20655.214 287.45258 287.45258 60299.134 60299.134 2465.5259 2465.5259 Loop time of 44.8677 on 1 procs for 1000 steps with 4000 atoms Performance: 1.926 ns/day, 12.463 hours/ns, 22.288 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.575 | 44.575 | 44.575 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053533 | 0.053533 | 0.053533 | 0.0 | 0.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.21874 | 0.21874 | 0.21874 | 0.0 | 0.49 Other | | 0.0208 | | | 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -20506.626 -20506.626 -20655.214 -20655.214 287.45258 287.45258 60299.134 60299.134 2465.5259 2465.5259 2000 -20513.573 -20513.573 -20653.947 -20653.947 271.56392 271.56392 60334.756 60334.756 687.74974 687.74974 Loop time of 54.1 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.028 hours/ns, 18.484 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.724 | 53.724 | 53.724 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0941 | 0.0941 | 0.0941 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26069 | 0.26069 | 0.26069 | 0.0 | 0.48 Other | | 0.02137 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800202 ave 800202 max 800202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800202 Ave neighs/atom = 200.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -20513.573 -20513.573 -20653.947 -20653.947 271.56392 271.56392 60334.756 60334.756 687.74974 687.74974 3000 -20514.135 -20514.135 -20657.244 -20657.244 276.85584 276.85584 60353.565 60353.565 -483.82554 -483.82554 Loop time of 66.893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.581 hours/ns, 14.949 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.252 | 66.252 | 66.252 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13292 | 0.13292 | 0.13292 | 0.0 | 0.20 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.44676 | 0.44676 | 0.44676 | 0.0 | 0.67 Other | | 0.06098 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800146 ave 800146 max 800146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800146 Ave neighs/atom = 200.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -20514.135 -20514.135 -20657.244 -20657.244 276.85584 276.85584 60353.565 60353.565 -483.82554 -483.82554 4000 -20510.189 -20510.189 -20661.511 -20661.511 292.74215 292.74215 60314.624 60314.624 1894.6559 1894.6559 Loop time of 70.7353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.649 hours/ns, 14.137 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.014 | 70.014 | 70.014 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17289 | 0.17289 | 0.17289 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.5279 | 0.5279 | 0.5279 | 0.0 | 0.75 Other | | 0.02087 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800150 ave 800150 max 800150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800150 Ave neighs/atom = 200.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -20510.189 -20510.189 -20661.511 -20661.511 292.74215 292.74215 60314.624 60314.624 1894.6559 1894.6559 5000 -20514.774 -20514.774 -20651.719 -20651.719 264.9289 264.9289 60315.781 60315.781 1746.7994 1746.7994 Loop time of 70.2138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.504 hours/ns, 14.242 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.762 | 69.762 | 69.762 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052443 | 0.052443 | 0.052443 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35856 | 0.35856 | 0.35856 | 0.0 | 0.51 Other | | 0.04081 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800168 ave 800168 max 800168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800168 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 269.686573116051, Press = 131.907413108955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -20514.774 -20514.774 -20651.719 -20651.719 264.9289 264.9289 60315.781 60315.781 1746.7994 1746.7994 6000 -20512.028 -20512.028 -20654.493 -20654.493 275.60819 275.60819 60319.801 60319.801 1489.2335 1489.2335 Loop time of 65.5884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.219 hours/ns, 15.247 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.963 | 64.963 | 64.963 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13254 | 0.13254 | 0.13254 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41187 | 0.41187 | 0.41187 | 0.0 | 0.63 Other | | 0.0812 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800170 ave 800170 max 800170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800170 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.503226368407, Press = 21.2046363137522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -20512.028 -20512.028 -20654.493 -20654.493 275.60819 275.60819 60319.801 60319.801 1489.2335 1489.2335 7000 -20512.685 -20512.685 -20652.867 -20652.867 271.19057 271.19057 60333.44 60333.44 412.04627 412.04627 Loop time of 68.6077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.058 hours/ns, 14.576 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.933 | 67.933 | 67.933 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27269 | 0.27269 | 0.27269 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32105 | 0.32105 | 0.32105 | 0.0 | 0.47 Other | | 0.08103 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800148 ave 800148 max 800148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800148 Ave neighs/atom = 200.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.059119605482, Press = 25.9506789356802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -20512.685 -20512.685 -20652.867 -20652.867 271.19057 271.19057 60333.44 60333.44 412.04627 412.04627 8000 -20514.279 -20514.279 -20655.46 -20655.46 273.12451 273.12451 60326.855 60326.855 1252.9352 1252.9352 Loop time of 62.4854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.383 ns/day, 17.357 hours/ns, 16.004 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.857 | 61.857 | 61.857 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13441 | 0.13441 | 0.13441 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41316 | 0.41316 | 0.41316 | 0.0 | 0.66 Other | | 0.08073 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800158 ave 800158 max 800158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800158 Ave neighs/atom = 200.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.037993617116, Press = 24.6503075336972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -20514.279 -20514.279 -20655.46 -20655.46 273.12451 273.12451 60326.855 60326.855 1252.9352 1252.9352 9000 -20510.173 -20510.173 -20652.343 -20652.343 275.03794 275.03794 60317.179 60317.179 1601.6527 1601.6527 Loop time of 66.5557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.488 hours/ns, 15.025 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.041 | 66.041 | 66.041 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11275 | 0.11275 | 0.11275 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36101 | 0.36101 | 0.36101 | 0.0 | 0.54 Other | | 0.04094 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800162 ave 800162 max 800162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800162 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.09089585426, Press = 18.2610498426595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -20510.173 -20510.173 -20652.343 -20652.343 275.03794 275.03794 60317.179 60317.179 1601.6527 1601.6527 10000 -20510.811 -20510.811 -20652.348 -20652.348 273.81324 273.81324 60299.981 60299.981 2830.8134 2830.8134 Loop time of 65.8022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.278 hours/ns, 15.197 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.09 | 65.09 | 65.09 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13269 | 0.13269 | 0.13269 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45868 | 0.45868 | 0.45868 | 0.0 | 0.70 Other | | 0.1207 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800190 ave 800190 max 800190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800190 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.893639215296, Press = 14.0657456613714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -20510.811 -20510.811 -20652.348 -20652.348 273.81324 273.81324 60299.981 60299.981 2830.8134 2830.8134 11000 -20517.09 -20517.09 -20655.189 -20655.189 267.16113 267.16113 60298.9 60298.9 2649.7205 2649.7205 Loop time of 64.9216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.034 hours/ns, 15.403 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.396 | 64.396 | 64.396 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052604 | 0.052604 | 0.052604 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37162 | 0.37162 | 0.37162 | 0.0 | 0.57 Other | | 0.1012 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800180 ave 800180 max 800180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800180 Ave neighs/atom = 200.045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.710573259116, Press = 9.84264828750474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -20517.09 -20517.09 -20655.189 -20655.189 267.16113 267.16113 60298.9 60298.9 2649.7205 2649.7205 12000 -20510.773 -20510.773 -20654.336 -20654.336 277.73275 277.73275 60310.72 60310.72 1906.5273 1906.5273 Loop time of 64.4796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.911 hours/ns, 15.509 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.893 | 63.893 | 63.893 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19408 | 0.19408 | 0.19408 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35138 | 0.35138 | 0.35138 | 0.0 | 0.54 Other | | 0.04081 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.574898711459, Press = 4.02853645201938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -20510.773 -20510.773 -20654.336 -20654.336 277.73275 277.73275 60310.72 60310.72 1906.5273 1906.5273 13000 -20513.28 -20513.28 -20653.33 -20653.33 270.93656 270.93656 60319.687 60319.687 1264.4121 1264.4121 Loop time of 65.0478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.069 hours/ns, 15.373 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.43 | 64.43 | 64.43 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13475 | 0.13475 | 0.13475 | 0.0 | 0.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.42188 | 0.42188 | 0.42188 | 0.0 | 0.65 Other | | 0.06096 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800216 ave 800216 max 800216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800216 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.704764008804, Press = 3.4619527886229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -20513.28 -20513.28 -20653.33 -20653.33 270.93656 270.93656 60319.687 60319.687 1264.4121 1264.4121 14000 -20509.538 -20509.538 -20651.856 -20651.856 275.32329 275.32329 60327.725 60327.725 885.49202 885.49202 Loop time of 62.8396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.375 ns/day, 17.455 hours/ns, 15.914 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.331 | 62.331 | 62.331 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072186 | 0.072186 | 0.072186 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36599 | 0.36599 | 0.36599 | 0.0 | 0.58 Other | | 0.07077 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800208 ave 800208 max 800208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800208 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.85394191415, Press = 2.98958262057679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -20509.538 -20509.538 -20651.856 -20651.856 275.32329 275.32329 60327.725 60327.725 885.49202 885.49202 15000 -20514.27 -20514.27 -20656.258 -20656.258 274.6859 274.6859 60321.807 60321.807 1132.2076 1132.2076 Loop time of 63.3331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.593 hours/ns, 15.790 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.729 | 62.729 | 62.729 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13233 | 0.13233 | 0.13233 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39108 | 0.39108 | 0.39108 | 0.0 | 0.62 Other | | 0.08098 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800210 ave 800210 max 800210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800210 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.80647265783, Press = 1.92565609942281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -20514.27 -20514.27 -20656.258 -20656.258 274.6859 274.6859 60321.807 60321.807 1132.2076 1132.2076 16000 -20513.231 -20513.231 -20656.384 -20656.384 276.93827 276.93827 60311.27 60311.27 2008.8215 2008.8215 Loop time of 68.5852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.051 hours/ns, 14.580 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.002 | 68.002 | 68.002 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13251 | 0.13251 | 0.13251 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41034 | 0.41034 | 0.41034 | 0.0 | 0.60 Other | | 0.04062 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800170 ave 800170 max 800170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800170 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.816813083997, Press = 2.00833274050578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -20513.231 -20513.231 -20656.384 -20656.384 276.93827 276.93827 60311.27 60311.27 2008.8215 2008.8215 17000 -20516.961 -20516.961 -20657.74 -20657.74 272.34608 272.34608 60315.314 60315.314 1800.0093 1800.0093 Loop time of 74.0139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.559 hours/ns, 13.511 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.385 | 73.385 | 73.385 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26337 | 0.26337 | 0.26337 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3247 | 0.3247 | 0.3247 | 0.0 | 0.44 Other | | 0.04103 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800144 ave 800144 max 800144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800144 Ave neighs/atom = 200.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.623708964698, Press = 3.90974123061015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -20516.961 -20516.961 -20657.74 -20657.74 272.34608 272.34608 60315.314 60315.314 1800.0093 1800.0093 18000 -20513.125 -20513.125 -20652.838 -20652.838 270.28586 270.28586 60330.018 60330.018 923.52341 923.52341 Loop time of 73.1393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.316 hours/ns, 13.673 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.466 | 72.466 | 72.466 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17311 | 0.17311 | 0.17311 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47927 | 0.47927 | 0.47927 | 0.0 | 0.66 Other | | 0.02098 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800138 ave 800138 max 800138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800138 Ave neighs/atom = 200.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.61184177367, Press = 4.0700993196583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -20513.125 -20513.125 -20652.838 -20652.838 270.28586 270.28586 60330.018 60330.018 923.52341 923.52341 19000 -20511.76 -20511.76 -20649.763 -20649.763 266.97592 266.97592 60332.601 60332.601 811.5927 811.5927 Loop time of 72.9944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.184 ns/day, 20.276 hours/ns, 13.700 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.324 | 72.324 | 72.324 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067295 | 0.067295 | 0.067295 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50203 | 0.50203 | 0.50203 | 0.0 | 0.69 Other | | 0.1009 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800160 ave 800160 max 800160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800160 Ave neighs/atom = 200.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.64466980689, Press = 4.30732368926556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -20511.76 -20511.76 -20649.763 -20649.763 266.97592 266.97592 60332.601 60332.601 811.5927 811.5927 20000 -20513.561 -20513.561 -20654.27 -20654.27 272.21122 272.21122 60319.895 60319.895 1628.6429 1628.6429 Loop time of 73.5926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.174 ns/day, 20.442 hours/ns, 13.588 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.877 | 72.877 | 72.877 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19262 | 0.19262 | 0.19262 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46187 | 0.46187 | 0.46187 | 0.0 | 0.63 Other | | 0.06109 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800208 ave 800208 max 800208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800208 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.817501115677, Press = 6.21964613242067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -20513.561 -20513.561 -20654.27 -20654.27 272.21122 272.21122 60319.895 60319.895 1628.6429 1628.6429 21000 -20510.617 -20510.617 -20652.598 -20652.598 274.67226 274.67226 60296.433 60296.433 2784.8763 2784.8763 Loop time of 73.6876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.469 hours/ns, 13.571 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.132 | 73.132 | 73.132 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072476 | 0.072476 | 0.072476 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40262 | 0.40262 | 0.40262 | 0.0 | 0.55 Other | | 0.08081 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800142 ave 800142 max 800142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800142 Ave neighs/atom = 200.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.881012763903, Press = 5.5829150153733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -20510.617 -20510.617 -20652.598 -20652.598 274.67226 274.67226 60296.433 60296.433 2784.8763 2784.8763 22000 -20515.41 -20515.41 -20659.176 -20659.176 278.12604 278.12604 60325.703 60325.703 1042.5667 1042.5667 Loop time of 74.1331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.593 hours/ns, 13.489 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.425 | 73.425 | 73.425 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13276 | 0.13276 | 0.13276 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53485 | 0.53485 | 0.53485 | 0.0 | 0.72 Other | | 0.04064 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800212 ave 800212 max 800212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800212 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.957937954531, Press = 2.64391037744274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -20515.41 -20515.41 -20659.176 -20659.176 278.12604 278.12604 60325.703 60325.703 1042.5667 1042.5667 23000 -20514.233 -20514.233 -20654.508 -20654.508 271.3713 271.3713 60334.512 60334.512 466.99949 466.99949 Loop time of 70.1791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.494 hours/ns, 14.249 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.523 | 69.523 | 69.523 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19225 | 0.19225 | 0.19225 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42255 | 0.42255 | 0.42255 | 0.0 | 0.60 Other | | 0.04082 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800144 ave 800144 max 800144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800144 Ave neighs/atom = 200.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.937659285766, Press = 2.17660495297516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -20514.233 -20514.233 -20654.508 -20654.508 271.3713 271.3713 60334.512 60334.512 466.99949 466.99949 24000 -20511.92 -20511.92 -20650.075 -20650.075 267.26918 267.26918 60341.2 60341.2 -120.74653 -120.74653 Loop time of 68.0945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.915 hours/ns, 14.685 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.46 | 67.46 | 67.46 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46151 | 0.46151 | 0.46151 | 0.0 | 0.68 Other | | 0.0609 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800166 ave 800166 max 800166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800166 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.845486459108, Press = 2.09215183277219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -20511.92 -20511.92 -20650.075 -20650.075 267.26918 267.26918 60341.2 60341.2 -120.74653 -120.74653 25000 -20514.766 -20514.766 -20653.784 -20653.784 268.94115 268.94115 60350.422 60350.422 -824.03621 -824.03621 Loop time of 62.7429 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.429 hours/ns, 15.938 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.136 | 62.136 | 62.136 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15323 | 0.15323 | 0.15323 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35224 | 0.35224 | 0.35224 | 0.0 | 0.56 Other | | 0.1013 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800192 ave 800192 max 800192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800192 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.829773754149, Press = 1.34879119288145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -20514.766 -20514.766 -20653.784 -20653.784 268.94115 268.94115 60350.422 60350.422 -824.03621 -824.03621 26000 -20510.349 -20510.349 -20652.101 -20652.101 274.22875 274.22875 60370.664 60370.664 -2027.5847 -2027.5847 Loop time of 59.5822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.551 hours/ns, 16.784 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.066 | 59.066 | 59.066 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10299 | 0.10299 | 0.10299 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39224 | 0.39224 | 0.39224 | 0.0 | 0.66 Other | | 0.02078 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800164 ave 800164 max 800164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800164 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.818118356027, Press = 0.132719959666845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -20510.349 -20510.349 -20652.101 -20652.101 274.22875 274.22875 60370.664 60370.664 -2027.5847 -2027.5847 27000 -20509.24 -20509.24 -20651.058 -20651.058 274.35607 274.35607 60360.118 60360.118 -1203.4726 -1203.4726 Loop time of 53.254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.622 ns/day, 14.793 hours/ns, 18.778 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.917 | 52.917 | 52.917 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072649 | 0.072649 | 0.072649 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22302 | 0.22302 | 0.22302 | 0.0 | 0.42 Other | | 0.04089 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800172 ave 800172 max 800172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800172 Ave neighs/atom = 200.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.822769581867, Press = 0.643340274199878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -20509.24 -20509.24 -20651.058 -20651.058 274.35607 274.35607 60360.118 60360.118 -1203.4726 -1203.4726 28000 -20515.047 -20515.047 -20655.828 -20655.828 272.34998 272.34998 60359.561 60359.561 -1282.3414 -1282.3414 Loop time of 52.258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.516 hours/ns, 19.136 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.8 | 51.8 | 51.8 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26373 | 0.26373 | 0.26373 | 0.0 | 0.50 Other | | 0.06106 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800172 ave 800172 max 800172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800172 Ave neighs/atom = 200.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.890171021762, Press = 1.53990281364029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -20515.047 -20515.047 -20655.828 -20655.828 272.34998 272.34998 60359.561 60359.561 -1282.3414 -1282.3414 29000 -20510.269 -20510.269 -20650.545 -20650.545 271.37458 271.37458 60333.517 60333.517 433.47157 433.47157 Loop time of 50.3484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.986 hours/ns, 19.862 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.973 | 49.973 | 49.973 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11316 | 0.11316 | 0.11316 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24177 | 0.24177 | 0.24177 | 0.0 | 0.48 Other | | 0.02082 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800138 ave 800138 max 800138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800138 Ave neighs/atom = 200.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.94678959866, Press = 2.75451102226782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -20510.269 -20510.269 -20650.545 -20650.545 271.37458 271.37458 60333.517 60333.517 433.47157 433.47157 30000 -20511.185 -20511.185 -20652.52 -20652.52 273.42091 273.42091 60355.708 60355.708 -828.50294 -828.50294 Loop time of 49.3193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.700 hours/ns, 20.276 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.741 | 48.741 | 48.741 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07318 | 0.07318 | 0.07318 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48462 | 0.48462 | 0.48462 | 0.0 | 0.98 Other | | 0.02081 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800182 ave 800182 max 800182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800182 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.984360868605, Press = 3.99921132915415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -20511.185 -20511.185 -20652.52 -20652.52 273.42091 273.42091 60355.708 60355.708 -828.50294 -828.50294 31000 -20513.367 -20513.367 -20655.707 -20655.707 275.36692 275.36692 60348.099 60348.099 -333.61838 -333.61838 Loop time of 56.8289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.786 hours/ns, 17.597 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.403 | 56.403 | 56.403 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092993 | 0.092993 | 0.092993 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29169 | 0.29169 | 0.29169 | 0.0 | 0.51 Other | | 0.04071 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800140 ave 800140 max 800140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800140 Ave neighs/atom = 200.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.049078098606, Press = 3.95413530267671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -20513.367 -20513.367 -20655.707 -20655.707 275.36692 275.36692 60348.099 60348.099 -333.61838 -333.61838 32000 -20511.195 -20511.195 -20650.152 -20650.152 268.82084 268.82084 60333.988 60333.988 342.2763 342.2763 Loop time of 56.728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.758 hours/ns, 17.628 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.34 | 56.34 | 56.34 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073667 | 0.073667 | 0.073667 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2335 | 0.2335 | 0.2335 | 0.0 | 0.41 Other | | 0.08074 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800162 ave 800162 max 800162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800162 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.086720764385, Press = 2.97438215457364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -20511.195 -20511.195 -20650.152 -20650.152 268.82084 268.82084 60333.988 60333.988 342.2763 342.2763 33000 -20515.931 -20515.931 -20655.098 -20655.098 269.22879 269.22879 60330.474 60330.474 737.16362 737.16362 Loop time of 59.0083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.391 hours/ns, 16.947 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.425 | 58.425 | 58.425 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093256 | 0.093256 | 0.093256 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44871 | 0.44871 | 0.44871 | 0.0 | 0.76 Other | | 0.04114 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800170 ave 800170 max 800170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800170 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.117551949843, Press = 2.92846074210572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -20515.931 -20515.931 -20655.098 -20655.098 269.22879 269.22879 60330.474 60330.474 737.16362 737.16362 34000 -20509.825 -20509.825 -20654.793 -20654.793 280.44984 280.44984 60335.007 60335.007 473.43904 473.43904 Loop time of 57.0838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.857 hours/ns, 17.518 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.577 | 56.577 | 56.577 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072904 | 0.072904 | 0.072904 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.38311 | 0.38311 | 0.38311 | 0.0 | 0.67 Other | | 0.05102 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800144 ave 800144 max 800144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800144 Ave neighs/atom = 200.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.139750174648, Press = 2.22231772499099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -20509.825 -20509.825 -20654.793 -20654.793 280.44984 280.44984 60335.007 60335.007 473.43904 473.43904 35000 -20516.271 -20516.271 -20657.258 -20657.258 272.74744 272.74744 60327.381 60327.381 1001.0058 1001.0058 Loop time of 65.7752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.271 hours/ns, 15.203 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.247 | 65.247 | 65.247 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073381 | 0.073381 | 0.073381 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39386 | 0.39386 | 0.39386 | 0.0 | 0.60 Other | | 0.06099 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800144 ave 800144 max 800144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800144 Ave neighs/atom = 200.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.119830881583, Press = 2.03701024610154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -20516.271 -20516.271 -20657.258 -20657.258 272.74744 272.74744 60327.381 60327.381 1001.0058 1001.0058 36000 -20510.907 -20510.907 -20652.428 -20652.428 273.78194 273.78194 60308.047 60308.047 2190.344 2190.344 Loop time of 69.6813 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.356 hours/ns, 14.351 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.112 | 69.112 | 69.112 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17388 | 0.17388 | 0.17388 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35454 | 0.35454 | 0.35454 | 0.0 | 0.51 Other | | 0.04128 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800152 ave 800152 max 800152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800152 Ave neighs/atom = 200.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.073588042308, Press = 2.51196910653827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -20510.907 -20510.907 -20652.428 -20652.428 273.78194 273.78194 60308.047 60308.047 2190.344 2190.344 37000 -20513.246 -20513.246 -20655.36 -20655.36 274.92911 274.92911 60303.128 60303.128 2499.8429 2499.8429 Loop time of 69.1291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.203 hours/ns, 14.466 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.551 | 68.551 | 68.551 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11291 | 0.11291 | 0.11291 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42464 | 0.42464 | 0.42464 | 0.0 | 0.61 Other | | 0.04096 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800208 ave 800208 max 800208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800208 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.070345617263, Press = 2.61204586417066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -20513.246 -20513.246 -20655.36 -20655.36 274.92911 274.92911 60303.128 60303.128 2499.8429 2499.8429 38000 -20511.842 -20511.842 -20654.061 -20654.061 275.13182 275.13182 60302.845 60302.845 2438.4508 2438.4508 Loop time of 66.5347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.482 hours/ns, 15.030 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.815 | 65.815 | 65.815 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19354 | 0.19354 | 0.19354 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48456 | 0.48456 | 0.48456 | 0.0 | 0.73 Other | | 0.04146 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800154 ave 800154 max 800154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800154 Ave neighs/atom = 200.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.14593869135, Press = 2.07114471060516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -20511.842 -20511.842 -20654.061 -20654.061 275.13182 275.13182 60302.845 60302.845 2438.4508 2438.4508 39000 -20511.663 -20511.663 -20654.539 -20654.539 276.40223 276.40223 60318.891 60318.891 1256.5995 1256.5995 Loop time of 64.4559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.904 hours/ns, 15.514 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.928 | 63.928 | 63.928 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092967 | 0.092967 | 0.092967 | 0.0 | 0.14 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.39378 | 0.39378 | 0.39378 | 0.0 | 0.61 Other | | 0.04121 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800212 ave 800212 max 800212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800212 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.151671246, Press = 1.6617142066345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -20511.663 -20511.663 -20654.539 -20654.539 276.40223 276.40223 60318.891 60318.891 1256.5995 1256.5995 40000 -20515.436 -20515.436 -20656.461 -20656.461 272.82299 272.82299 60327.79 60327.79 912.55479 912.55479 Loop time of 61.748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.152 hours/ns, 16.195 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.24 | 61.24 | 61.24 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11224 | 0.11224 | 0.11224 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35451 | 0.35451 | 0.35451 | 0.0 | 0.57 Other | | 0.04131 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800188 ave 800188 max 800188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800188 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.203588926237, Press = 1.24184344097171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -20515.436 -20515.436 -20656.461 -20656.461 272.82299 272.82299 60327.79 60327.79 912.55479 912.55479 41000 -20507.626 -20507.626 -20653.641 -20653.641 282.47599 282.47599 60322.681 60322.681 1261.9397 1261.9397 Loop time of 57.9097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.086 hours/ns, 17.268 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.461 | 57.461 | 57.461 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093513 | 0.093513 | 0.093513 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33347 | 0.33347 | 0.33347 | 0.0 | 0.58 Other | | 0.02127 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800164 ave 800164 max 800164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800164 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.218857625632, Press = 1.39086272480351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -20507.626 -20507.626 -20653.641 -20653.641 282.47599 282.47599 60322.681 60322.681 1261.9397 1261.9397 42000 -20513.53 -20513.53 -20657.414 -20657.414 278.35237 278.35237 60276.344 60276.344 3970.378 3970.378 Loop time of 57.2477 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.902 hours/ns, 17.468 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.666 | 56.666 | 56.666 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40692 | 0.40692 | 0.40692 | 0.0 | 0.71 Other | | 0.06136 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800194 ave 800194 max 800194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800194 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.22670553757, Press = 1.12003960722407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -20513.53 -20513.53 -20657.414 -20657.414 278.35237 278.35237 60276.344 60276.344 3970.378 3970.378 43000 -20507.498 -20507.498 -20656.451 -20656.451 288.1608 288.1608 60299.22 60299.22 2925.629 2925.629 Loop time of 57.5815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 15.995 hours/ns, 17.367 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.132 | 57.132 | 57.132 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093462 | 0.093462 | 0.093462 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31463 | 0.31463 | 0.31463 | 0.0 | 0.55 Other | | 0.04101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800226 ave 800226 max 800226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800226 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.255276894123, Press = 0.971665625988769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -20507.498 -20507.498 -20656.451 -20656.451 288.1608 288.1608 60299.22 60299.22 2925.629 2925.629 44000 -20513.601 -20513.601 -20655.812 -20655.812 275.11559 275.11559 60330.56 60330.56 838.12555 838.12555 Loop time of 51.4128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.281 hours/ns, 19.450 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.903 | 50.903 | 50.903 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093602 | 0.093602 | 0.093602 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37453 | 0.37453 | 0.37453 | 0.0 | 0.73 Other | | 0.04139 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800164 ave 800164 max 800164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800164 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.281319313437, Press = 0.862974320364912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -20513.601 -20513.601 -20655.812 -20655.812 275.11559 275.11559 60330.56 60330.56 838.12555 838.12555 45000 -20509.75 -20509.75 -20652.043 -20652.043 275.27568 275.27568 60329.272 60329.272 1076.5071 1076.5071 Loop time of 42.5429 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.817 hours/ns, 23.506 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.186 | 42.186 | 42.186 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093131 | 0.093131 | 0.093131 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22308 | 0.22308 | 0.22308 | 0.0 | 0.52 Other | | 0.04111 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800166 ave 800166 max 800166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800166 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.291452098646, Press = 1.17120005906337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -20509.75 -20509.75 -20652.043 -20652.043 275.27568 275.27568 60329.272 60329.272 1076.5071 1076.5071 46000 -20514.214 -20514.214 -20654.757 -20654.757 271.8903 271.8903 60319.73 60319.73 1339.1006 1339.1006 Loop time of 48.6023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.778 ns/day, 13.501 hours/ns, 20.575 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.123 | 48.123 | 48.123 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093656 | 0.093656 | 0.093656 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3445 | 0.3445 | 0.3445 | 0.0 | 0.71 Other | | 0.04119 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800158 ave 800158 max 800158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800158 Ave neighs/atom = 200.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.298967317497, Press = 0.843308446883046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -20514.214 -20514.214 -20654.757 -20654.757 271.8903 271.8903 60319.73 60319.73 1339.1006 1339.1006 47000 -20507.548 -20507.548 -20652.243 -20652.243 279.92125 279.92125 60322.554 60322.554 1571.9442 1571.9442 Loop time of 41.8173 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.616 hours/ns, 23.914 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.466 | 41.466 | 41.466 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074264 | 0.074264 | 0.074264 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23539 | 0.23539 | 0.23539 | 0.0 | 0.56 Other | | 0.04127 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800158 ave 800158 max 800158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800158 Ave neighs/atom = 200.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.336427275656, Press = 0.308058687185344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -20507.548 -20507.548 -20652.243 -20652.243 279.92125 279.92125 60322.554 60322.554 1571.9442 1571.9442 48000 -20513.636 -20513.636 -20654.782 -20654.782 273.05611 273.05611 60332.922 60332.922 623.45661 623.45661 Loop time of 48.7669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.546 hours/ns, 20.506 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.326 | 48.326 | 48.326 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093907 | 0.093907 | 0.093907 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30577 | 0.30577 | 0.30577 | 0.0 | 0.63 Other | | 0.04152 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800198 ave 800198 max 800198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800198 Ave neighs/atom = 200.049 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 60341.5625968857 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0