# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.070110480487348*${_u_distance} variable latticeconst_converted equal 4.070110480487348*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07011048048735 Lattice spacing in x,y,z = 4.07011 4.07011 4.07011 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.7011 40.7011 40.7011) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000478029 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_GrocholaRusso_2005_Au__MO_557267801129_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67424.6334437106 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67424.6334437106/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67424.6334437106/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67424.6334437106/(1*1*${_u_distance}) variable V0_metal equal 67424.6334437106/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67424.6334437106*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67424.6334437106 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15555.677 -15555.677 -15696.872 -15696.872 273.15 273.15 67424.633 67424.633 2236.6958 2236.6958 1000 -15400.71 -15400.71 -15547.918 -15547.918 284.7848 284.7848 67649.225 67649.225 -352.45956 -352.45956 Loop time of 14.7661 on 1 procs for 1000 steps with 4000 atoms Performance: 5.851 ns/day, 4.102 hours/ns, 67.723 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 | 14.358 | 14.358 | 14.358 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039405 | 0.039405 | 0.039405 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32905 | 0.32905 | 0.32905 | 0.0 | 2.23 Other | | 0.03964 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15400.71 -15400.71 -15547.918 -15547.918 284.7848 284.7848 67649.225 67649.225 -352.45956 -352.45956 2000 -15415.685 -15415.685 -15557.995 -15557.995 275.30717 275.30717 67602.351 67602.351 384.00999 384.00999 Loop time of 17.9517 on 1 procs for 1000 steps with 4000 atoms Performance: 4.813 ns/day, 4.987 hours/ns, 55.705 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.612 | 17.612 | 17.612 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079947 | 0.079947 | 0.079947 | 0.0 | 0.45 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.21946 | 0.21946 | 0.21946 | 0.0 | 1.22 Other | | 0.03996 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373880 ave 373880 max 373880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373880 Ave neighs/atom = 93.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15415.685 -15415.685 -15557.995 -15557.995 275.30717 275.30717 67602.351 67602.351 384.00999 384.00999 3000 -15411.91 -15411.91 -15554.448 -15554.448 275.74892 275.74892 67593.203 67593.203 686.87932 686.87932 Loop time of 17.8283 on 1 procs for 1000 steps with 4000 atoms Performance: 4.846 ns/day, 4.952 hours/ns, 56.091 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.41 | 17.41 | 17.41 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03967 | 0.03967 | 0.03967 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.33852 | 0.33852 | 0.33852 | 0.0 | 1.90 Other | | 0.04005 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371978 ave 371978 max 371978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371978 Ave neighs/atom = 92.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15411.91 -15411.91 -15554.448 -15554.448 275.74892 275.74892 67593.203 67593.203 686.87932 686.87932 4000 -15411.2 -15411.2 -15553.153 -15553.153 274.6172 274.6172 67556.343 67556.343 1846.4947 1846.4947 Loop time of 18.0674 on 1 procs for 1000 steps with 4000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.348 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.672 | 17.672 | 17.672 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077414 | 0.077414 | 0.077414 | 0.0 | 0.43 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29769 | 0.29769 | 0.29769 | 0.0 | 1.65 Other | | 0.01989 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373226 ave 373226 max 373226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373226 Ave neighs/atom = 93.3065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15411.2 -15411.2 -15553.153 -15553.153 274.6172 274.6172 67556.343 67556.343 1846.4947 1846.4947 5000 -15412.288 -15412.288 -15554.64 -15554.64 275.38929 275.38929 67551.423 67551.423 1970.0334 1970.0334 Loop time of 20.4642 on 1 procs for 1000 steps with 4000 atoms Performance: 4.222 ns/day, 5.685 hours/ns, 48.866 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.875 | 19.875 | 19.875 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079829 | 0.079829 | 0.079829 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39918 | 0.39918 | 0.39918 | 0.0 | 1.95 Other | | 0.11 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373824 ave 373824 max 373824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373824 Ave neighs/atom = 93.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.462711086997, Press = -313.648162791206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15412.288 -15412.288 -15554.64 -15554.64 275.38929 275.38929 67551.423 67551.423 1970.0334 1970.0334 6000 -15412.743 -15412.743 -15555.379 -15555.379 275.94007 275.94007 67614.787 67614.787 153.63598 153.63598 Loop time of 21.1407 on 1 procs for 1000 steps with 4000 atoms Performance: 4.087 ns/day, 5.872 hours/ns, 47.302 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.627 | 20.627 | 20.627 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13944 | 0.13944 | 0.13944 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35418 | 0.35418 | 0.35418 | 0.0 | 1.68 Other | | 0.01983 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373600 ave 373600 max 373600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373600 Ave neighs/atom = 93.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.50832305088, Press = -30.9141220045689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15412.743 -15412.743 -15555.379 -15555.379 275.94007 275.94007 67614.787 67614.787 153.63598 153.63598 7000 -15412.145 -15412.145 -15553.308 -15553.308 273.08918 273.08918 67619.208 67619.208 69.600219 69.600219 Loop time of 20.9386 on 1 procs for 1000 steps with 4000 atoms Performance: 4.126 ns/day, 5.816 hours/ns, 47.759 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.394 | 20.394 | 20.394 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05985 | 0.05985 | 0.05985 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.46492 | 0.46492 | 0.46492 | 0.0 | 2.22 Other | | 0.01987 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372542 ave 372542 max 372542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372542 Ave neighs/atom = 93.1355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.110934793832, Press = -19.6608353383362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15412.145 -15412.145 -15553.308 -15553.308 273.08918 273.08918 67619.208 67619.208 69.600219 69.600219 8000 -15416.349 -15416.349 -15553.238 -15553.238 264.82013 264.82013 67620.595 67620.595 -136.42088 -136.42088 Loop time of 20.0977 on 1 procs for 1000 steps with 4000 atoms Performance: 4.299 ns/day, 5.583 hours/ns, 49.757 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.673 | 19.673 | 19.673 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099966 | 0.099966 | 0.099966 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2644 | 0.2644 | 0.2644 | 0.0 | 1.32 Other | | 0.06018 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373240 ave 373240 max 373240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373240 Ave neighs/atom = 93.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.331914570772, Press = -12.3613160286531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15416.349 -15416.349 -15553.238 -15553.238 264.82013 264.82013 67620.595 67620.595 -136.42088 -136.42088 9000 -15410.771 -15410.771 -15551.656 -15551.656 272.5521 272.5521 67610.365 67610.365 408.39783 408.39783 Loop time of 20.5974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.195 ns/day, 5.722 hours/ns, 48.550 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.161 | 20.161 | 20.161 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080006 | 0.080006 | 0.080006 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33628 | 0.33628 | 0.33628 | 0.0 | 1.63 Other | | 0.01998 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373032 ave 373032 max 373032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373032 Ave neighs/atom = 93.258 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.290435919155, Press = -9.10851649739462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15410.771 -15410.771 -15551.656 -15551.656 272.5521 272.5521 67610.365 67610.365 408.39783 408.39783 10000 -15411.932 -15411.932 -15553.7 -15553.7 274.25892 274.25892 67629.986 67629.986 -193.80312 -193.80312 Loop time of 19.8518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.352 ns/day, 5.514 hours/ns, 50.373 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.332 | 19.332 | 19.332 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14003 | 0.14003 | 0.14003 | 0.0 | 0.71 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.33066 | 0.33066 | 0.33066 | 0.0 | 1.67 Other | | 0.0486 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373112 ave 373112 max 373112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373112 Ave neighs/atom = 93.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.158685793484, Press = -9.0671343528655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15411.932 -15411.932 -15553.7 -15553.7 274.25892 274.25892 67629.986 67629.986 -193.80312 -193.80312 11000 -15408.935 -15408.935 -15551.838 -15551.838 276.45532 276.45532 67585.616 67585.616 1114.2729 1114.2729 Loop time of 21.0585 on 1 procs for 1000 steps with 4000 atoms Performance: 4.103 ns/day, 5.850 hours/ns, 47.487 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.569 | 20.569 | 20.569 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079369 | 0.079369 | 0.079369 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38972 | 0.38972 | 0.38972 | 0.0 | 1.85 Other | | 0.01991 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372364 ave 372364 max 372364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372364 Ave neighs/atom = 93.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.267881077519, Press = -4.83730141893704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15408.935 -15408.935 -15551.838 -15551.838 276.45532 276.45532 67585.616 67585.616 1114.2729 1114.2729 12000 -15409.112 -15409.112 -15551.447 -15551.447 275.357 275.357 67585.226 67585.226 1193.9342 1193.9342 Loop time of 21.1435 on 1 procs for 1000 steps with 4000 atoms Performance: 4.086 ns/day, 5.873 hours/ns, 47.296 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.625 | 20.625 | 20.625 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059438 | 0.059438 | 0.059438 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41863 | 0.41863 | 0.41863 | 0.0 | 1.98 Other | | 0.04004 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373652 ave 373652 max 373652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373652 Ave neighs/atom = 93.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.523469533316, Press = -0.791343260569741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15409.112 -15409.112 -15551.447 -15551.447 275.357 275.357 67585.226 67585.226 1193.9342 1193.9342 13000 -15414.556 -15414.556 -15554.889 -15554.889 271.48402 271.48402 67641.08 67641.08 -518.83661 -518.83661 Loop time of 19.7158 on 1 procs for 1000 steps with 4000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.721 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.18 | 19.18 | 19.18 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091384 | 0.091384 | 0.091384 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34436 | 0.34436 | 0.34436 | 0.0 | 1.75 Other | | 0.1003 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373978 ave 373978 max 373978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373978 Ave neighs/atom = 93.4945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.485503347465, Press = -1.22816797681684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15414.556 -15414.556 -15554.889 -15554.889 271.48402 271.48402 67641.08 67641.08 -518.83661 -518.83661 14000 -15411.385 -15411.385 -15552.939 -15552.939 273.84622 273.84622 67616.437 67616.437 -37.436464 -37.436464 Loop time of 19.6288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.402 ns/day, 5.452 hours/ns, 50.946 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.145 | 19.145 | 19.145 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059652 | 0.059652 | 0.059652 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32375 | 0.32375 | 0.32375 | 0.0 | 1.65 Other | | 0.1002 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372316 ave 372316 max 372316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372316 Ave neighs/atom = 93.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.52850619753, Press = -1.48299201184027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15411.385 -15411.385 -15552.939 -15552.939 273.84622 273.84622 67616.437 67616.437 -37.436464 -37.436464 15000 -15414.353 -15414.353 -15554.299 -15554.299 270.73511 270.73511 67666.146 67666.146 -1307.5766 -1307.5766 Loop time of 18.4106 on 1 procs for 1000 steps with 4000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.317 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.971 | 17.971 | 17.971 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14035 | 0.14035 | 0.14035 | 0.0 | 0.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23886 | 0.23886 | 0.23886 | 0.0 | 1.30 Other | | 0.06005 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373464 ave 373464 max 373464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373464 Ave neighs/atom = 93.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.371810861125, Press = -3.58377053702776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15414.353 -15414.353 -15554.299 -15554.299 270.73511 270.73511 67666.146 67666.146 -1307.5766 -1307.5766 16000 -15411.801 -15411.801 -15553.519 -15553.519 274.162 274.162 67654.954 67654.954 -873.97843 -873.97843 Loop time of 18.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 4.651 ns/day, 5.160 hours/ns, 53.829 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.213 | 18.213 | 18.213 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039754 | 0.039754 | 0.039754 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26451 | 0.26451 | 0.26451 | 0.0 | 1.42 Other | | 0.06025 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371930 ave 371930 max 371930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371930 Ave neighs/atom = 92.9825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.311792771341, Press = -5.11124291579891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15411.801 -15411.801 -15553.519 -15553.519 274.162 274.162 67654.954 67654.954 -873.97843 -873.97843 17000 -15411.302 -15411.302 -15553.502 -15553.502 275.09638 275.09638 67634.864 67634.864 -324.3864 -324.3864 Loop time of 17.8319 on 1 procs for 1000 steps with 4000 atoms Performance: 4.845 ns/day, 4.953 hours/ns, 56.079 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.388 | 17.388 | 17.388 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039496 | 0.039496 | 0.039496 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34483 | 0.34483 | 0.34483 | 0.0 | 1.93 Other | | 0.05992 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372458 ave 372458 max 372458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372458 Ave neighs/atom = 93.1145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.273884054367, Press = -4.44604056944958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15411.302 -15411.302 -15553.502 -15553.502 275.09638 275.09638 67634.864 67634.864 -324.3864 -324.3864 18000 -15411.739 -15411.739 -15550.47 -15550.47 268.38385 268.38385 67651.386 67651.386 -682.38166 -682.38166 Loop time of 16.9712 on 1 procs for 1000 steps with 4000 atoms Performance: 5.091 ns/day, 4.714 hours/ns, 58.923 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.549 | 16.549 | 16.549 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099639 | 0.099639 | 0.099639 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30284 | 0.30284 | 0.30284 | 0.0 | 1.78 Other | | 0.01986 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372578 ave 372578 max 372578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372578 Ave neighs/atom = 93.1445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.210472300155, Press = -3.48150528536845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15411.739 -15411.739 -15550.47 -15550.47 268.38385 268.38385 67651.386 67651.386 -682.38166 -682.38166 19000 -15416.574 -15416.574 -15556.496 -15556.496 270.68802 270.68802 67617.716 67617.716 -26.040492 -26.040492 Loop time of 16.6731 on 1 procs for 1000 steps with 4000 atoms Performance: 5.182 ns/day, 4.631 hours/ns, 59.977 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.292 | 16.292 | 16.292 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11909 | 0.11909 | 0.11909 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22262 | 0.22262 | 0.22262 | 0.0 | 1.34 Other | | 0.03983 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373092 ave 373092 max 373092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373092 Ave neighs/atom = 93.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.164701493587, Press = -2.43516646020862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15416.574 -15416.574 -15556.496 -15556.496 270.68802 270.68802 67617.716 67617.716 -26.040492 -26.040492 20000 -15412.287 -15412.287 -15553.47 -15553.47 273.12815 273.12815 67614.325 67614.325 12.591156 12.591156 Loop time of 16.6126 on 1 procs for 1000 steps with 4000 atoms Performance: 5.201 ns/day, 4.615 hours/ns, 60.195 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.269 | 16.269 | 16.269 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080013 | 0.080013 | 0.080013 | 0.0 | 0.48 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24374 | 0.24374 | 0.24374 | 0.0 | 1.47 Other | | 0.01999 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372268 ave 372268 max 372268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372268 Ave neighs/atom = 93.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.004113927913, Press = -1.91471261014013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15412.287 -15412.287 -15553.47 -15553.47 273.12815 273.12815 67614.325 67614.325 12.591156 12.591156 21000 -15412.011 -15412.011 -15553.458 -15553.458 273.63833 273.63833 67651.453 67651.453 -985.68286 -985.68286 Loop time of 15.2421 on 1 procs for 1000 steps with 4000 atoms Performance: 5.669 ns/day, 4.234 hours/ns, 65.608 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059759 | 0.059759 | 0.059759 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24364 | 0.24364 | 0.24364 | 0.0 | 1.60 Other | | 0.01987 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373460 ave 373460 max 373460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373460 Ave neighs/atom = 93.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.035494800481, Press = -2.04517759607464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15412.011 -15412.011 -15553.458 -15553.458 273.63833 273.63833 67651.453 67651.453 -985.68286 -985.68286 22000 -15414.694 -15414.694 -15553.513 -15553.513 268.55341 268.55341 67661.088 67661.088 -1300.3324 -1300.3324 Loop time of 13.4929 on 1 procs for 1000 steps with 4000 atoms Performance: 6.403 ns/day, 3.748 hours/ns, 74.113 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.17 | 13.17 | 13.17 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039499 | 0.039499 | 0.039499 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2629 | 0.2629 | 0.2629 | 0.0 | 1.95 Other | | 0.02007 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372968 ave 372968 max 372968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372968 Ave neighs/atom = 93.242 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.038867122598, Press = -3.82574385543074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15414.694 -15414.694 -15553.513 -15553.513 268.55341 268.55341 67661.088 67661.088 -1300.3324 -1300.3324 23000 -15409.937 -15409.937 -15551.986 -15551.986 274.80345 274.80345 67618.205 67618.205 247.91929 247.91929 Loop time of 12.6129 on 1 procs for 1000 steps with 4000 atoms Performance: 6.850 ns/day, 3.504 hours/ns, 79.284 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.331 | 12.331 | 12.331 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079618 | 0.079618 | 0.079618 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1825 | 0.1825 | 0.1825 | 0.0 | 1.45 Other | | 0.01995 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373004 ave 373004 max 373004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373004 Ave neighs/atom = 93.251 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.044228685703, Press = -4.47566643942905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15409.937 -15409.937 -15551.986 -15551.986 274.80345 274.80345 67618.205 67618.205 247.91929 247.91929 24000 -15415.038 -15415.038 -15554.525 -15554.525 269.84847 269.84847 67586.856 67586.856 681.67674 681.67674 Loop time of 15.6402 on 1 procs for 1000 steps with 4000 atoms Performance: 5.524 ns/day, 4.345 hours/ns, 63.938 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.237 | 15.237 | 15.237 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03956 | 0.03956 | 0.03956 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34388 | 0.34388 | 0.34388 | 0.0 | 2.20 Other | | 0.01983 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373266 ave 373266 max 373266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373266 Ave neighs/atom = 93.3165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.02612112715, Press = -3.84496271522112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15415.038 -15415.038 -15554.525 -15554.525 269.84847 269.84847 67586.856 67586.856 681.67674 681.67674 25000 -15413.888 -15413.888 -15553.414 -15553.414 269.92341 269.92341 67610.304 67610.304 247.66545 247.66545 Loop time of 13.6003 on 1 procs for 1000 steps with 4000 atoms Performance: 6.353 ns/day, 3.778 hours/ns, 73.528 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.275 | 13.275 | 13.275 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040873 | 0.040873 | 0.040873 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26407 | 0.26407 | 0.26407 | 0.0 | 1.94 Other | | 0.02035 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373454 ave 373454 max 373454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373454 Ave neighs/atom = 93.3635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.071123665754, Press = -2.03652203544509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15413.888 -15413.888 -15553.414 -15553.414 269.92341 269.92341 67610.304 67610.304 247.66545 247.66545 26000 -15410.818 -15410.818 -15551.858 -15551.858 272.85144 272.85144 67644.957 67644.957 -416.10153 -416.10153 Loop time of 12.1851 on 1 procs for 1000 steps with 4000 atoms Performance: 7.091 ns/day, 3.385 hours/ns, 82.067 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.803 | 11.803 | 11.803 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039215 | 0.039215 | 0.039215 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30286 | 0.30286 | 0.30286 | 0.0 | 2.49 Other | | 0.04 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373404 ave 373404 max 373404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373404 Ave neighs/atom = 93.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.115717127838, Press = -1.67271060214888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15410.818 -15410.818 -15551.858 -15551.858 272.85144 272.85144 67644.957 67644.957 -416.10153 -416.10153 27000 -15414.802 -15414.802 -15556.48 -15556.48 274.0865 274.0865 67652.365 67652.365 -1156.268 -1156.268 Loop time of 15.6951 on 1 procs for 1000 steps with 4000 atoms Performance: 5.505 ns/day, 4.360 hours/ns, 63.714 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.312 | 15.312 | 15.312 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0799 | 0.0799 | 0.0799 | 0.0 | 0.51 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.26372 | 0.26372 | 0.26372 | 0.0 | 1.68 Other | | 0.03997 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372434 ave 372434 max 372434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372434 Ave neighs/atom = 93.1085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.066234243535, Press = -1.79640125341457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15414.802 -15414.802 -15556.48 -15556.48 274.0865 274.0865 67652.365 67652.365 -1156.268 -1156.268 28000 -15409.444 -15409.444 -15554.571 -15554.571 280.75877 280.75877 67678.963 67678.963 -1548.3589 -1548.3589 Loop time of 12.0662 on 1 procs for 1000 steps with 4000 atoms Performance: 7.160 ns/day, 3.352 hours/ns, 82.876 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.803 | 11.803 | 11.803 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039753 | 0.039753 | 0.039753 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20347 | 0.20347 | 0.20347 | 0.0 | 1.69 Other | | 0.02005 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372514 ave 372514 max 372514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372514 Ave neighs/atom = 93.1285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.078808296533, Press = -2.63842163272566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15409.444 -15409.444 -15554.571 -15554.571 280.75877 280.75877 67678.963 67678.963 -1548.3589 -1548.3589 29000 -15413.627 -15413.627 -15554.574 -15554.574 272.6716 272.6716 67608.651 67608.651 109.67755 109.67755 Loop time of 11.4149 on 1 procs for 1000 steps with 4000 atoms Performance: 7.569 ns/day, 3.171 hours/ns, 87.605 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.134 | 11.134 | 11.134 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059372 | 0.059372 | 0.059372 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20194 | 0.20194 | 0.20194 | 0.0 | 1.77 Other | | 0.01987 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371920 ave 371920 max 371920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371920 Ave neighs/atom = 92.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.10097115474, Press = -3.46917325876585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15413.627 -15413.627 -15554.574 -15554.574 272.6716 272.6716 67608.651 67608.651 109.67755 109.67755 30000 -15408.638 -15408.638 -15550.881 -15550.881 275.1797 275.1797 67599.407 67599.407 748.28379 748.28379 Loop time of 11.8996 on 1 procs for 1000 steps with 4000 atoms Performance: 7.261 ns/day, 3.305 hours/ns, 84.036 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.545 | 11.545 | 11.545 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079597 | 0.079597 | 0.079597 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23481 | 0.23481 | 0.23481 | 0.0 | 1.97 Other | | 0.03997 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373172 ave 373172 max 373172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373172 Ave neighs/atom = 93.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.101171774399, Press = -2.55262365904263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15408.638 -15408.638 -15550.881 -15550.881 275.1797 275.1797 67599.407 67599.407 748.28379 748.28379 31000 -15412.037 -15412.037 -15555.113 -15555.113 276.79011 276.79011 67579.2 67579.2 1228.6866 1228.6866 Loop time of 12.6105 on 1 procs for 1000 steps with 4000 atoms Performance: 6.851 ns/day, 3.503 hours/ns, 79.299 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.307 | 12.307 | 12.307 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059891 | 0.059891 | 0.059891 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22406 | 0.22406 | 0.22406 | 0.0 | 1.78 Other | | 0.01994 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373752 ave 373752 max 373752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373752 Ave neighs/atom = 93.438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.129065281746, Press = -1.31353178262201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15412.037 -15412.037 -15555.113 -15555.113 276.79011 276.79011 67579.2 67579.2 1228.6866 1228.6866 32000 -15411.763 -15411.763 -15552.795 -15552.795 272.83624 272.83624 67564.309 67564.309 1741.5029 1741.5029 Loop time of 12.9162 on 1 procs for 1000 steps with 4000 atoms Performance: 6.689 ns/day, 3.588 hours/ns, 77.422 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.626 | 12.626 | 12.626 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039249 | 0.039249 | 0.039249 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21139 | 0.21139 | 0.21139 | 0.0 | 1.64 Other | | 0.03967 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373442 ave 373442 max 373442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373442 Ave neighs/atom = 93.3605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.088896761369, Press = -1.36588311301968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15411.763 -15411.763 -15552.795 -15552.795 272.83624 272.83624 67564.309 67564.309 1741.5029 1741.5029 33000 -15417.014 -15417.014 -15558.096 -15558.096 272.93377 272.93377 67566.983 67566.983 1251.3499 1251.3499 Loop time of 16.9626 on 1 procs for 1000 steps with 4000 atoms Performance: 5.094 ns/day, 4.712 hours/ns, 58.953 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.505 | 16.505 | 16.505 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08 | 0.08 | 0.08 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33746 | 0.33746 | 0.33746 | 0.0 | 1.99 Other | | 0.03983 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374072 ave 374072 max 374072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374072 Ave neighs/atom = 93.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.08151825841, Press = -1.56891609496862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15417.014 -15417.014 -15558.096 -15558.096 272.93377 272.93377 67566.983 67566.983 1251.3499 1251.3499 34000 -15410.445 -15410.445 -15554.403 -15554.403 278.49606 278.49606 67591.019 67591.019 680.20364 680.20364 Loop time of 16.8835 on 1 procs for 1000 steps with 4000 atoms Performance: 5.117 ns/day, 4.690 hours/ns, 59.229 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.539 | 16.539 | 16.539 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08025 | 0.08025 | 0.08025 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24448 | 0.24448 | 0.24448 | 0.0 | 1.45 Other | | 0.01989 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373222 ave 373222 max 373222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373222 Ave neighs/atom = 93.3055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.110265372709, Press = -1.6782448349215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15410.445 -15410.445 -15554.403 -15554.403 278.49606 278.49606 67591.019 67591.019 680.20364 680.20364 35000 -15412.88 -15412.88 -15553.352 -15553.352 271.75187 271.75187 67627.922 67627.922 -243.5439 -243.5439 Loop time of 16.5157 on 1 procs for 1000 steps with 4000 atoms Performance: 5.231 ns/day, 4.588 hours/ns, 60.549 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.169 | 16.169 | 16.169 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059762 | 0.059762 | 0.059762 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24682 | 0.24682 | 0.24682 | 0.0 | 1.49 Other | | 0.04027 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373932 ave 373932 max 373932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373932 Ave neighs/atom = 93.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.093677025458, Press = -1.95043477511175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15412.88 -15412.88 -15553.352 -15553.352 271.75187 271.75187 67627.922 67627.922 -243.5439 -243.5439 36000 -15413.166 -15413.166 -15555.554 -15555.554 275.4589 275.4589 67570.158 67570.158 1229.671 1229.671 Loop time of 17.5581 on 1 procs for 1000 steps with 4000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.954 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.199 | 17.199 | 17.199 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079822 | 0.079822 | 0.079822 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23937 | 0.23937 | 0.23937 | 0.0 | 1.36 Other | | 0.04005 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373120 ave 373120 max 373120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373120 Ave neighs/atom = 93.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.127827377571, Press = -1.92951324086772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15413.166 -15413.166 -15555.554 -15555.554 275.4589 275.4589 67570.158 67570.158 1229.671 1229.671 37000 -15418.34 -15418.34 -15559.158 -15559.158 272.42276 272.42276 67571.633 67571.633 924.89632 924.89632 Loop time of 16.7541 on 1 procs for 1000 steps with 4000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.687 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.288 | 16.288 | 16.288 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080534 | 0.080534 | 0.080534 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34568 | 0.34568 | 0.34568 | 0.0 | 2.06 Other | | 0.04024 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373638 ave 373638 max 373638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373638 Ave neighs/atom = 93.4095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.093524441516, Press = -1.33225004397977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15418.34 -15418.34 -15559.158 -15559.158 272.42276 272.42276 67571.633 67571.633 924.89632 924.89632 38000 -15408.057 -15408.057 -15550.821 -15550.821 276.18595 276.18595 67611.197 67611.197 390.64925 390.64925 Loop time of 16.4175 on 1 procs for 1000 steps with 4000 atoms Performance: 5.263 ns/day, 4.560 hours/ns, 60.911 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.99 | 15.99 | 15.99 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080866 | 0.080866 | 0.080866 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2863 | 0.2863 | 0.2863 | 0.0 | 1.74 Other | | 0.0604 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373296 ave 373296 max 373296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373296 Ave neighs/atom = 93.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.107786191877, Press = -0.863246418391482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15408.057 -15408.057 -15550.821 -15550.821 276.18595 276.18595 67611.197 67611.197 390.64925 390.64925 39000 -15414.578 -15414.578 -15554.932 -15554.932 271.52392 271.52392 67649.944 67649.944 -984.57627 -984.57627 Loop time of 16.4746 on 1 procs for 1000 steps with 4000 atoms Performance: 5.244 ns/day, 4.576 hours/ns, 60.700 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.968 | 15.968 | 15.968 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10046 | 0.10046 | 0.10046 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3456 | 0.3456 | 0.3456 | 0.0 | 2.10 Other | | 0.06023 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374034 ave 374034 max 374034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374034 Ave neighs/atom = 93.5085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.0991736371, Press = -1.52757873844763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15414.578 -15414.578 -15554.932 -15554.932 271.52392 271.52392 67649.944 67649.944 -984.57627 -984.57627 40000 -15408.389 -15408.389 -15549.056 -15549.056 272.13109 272.13109 67666.328 67666.328 -879.73176 -879.73176 Loop time of 17.7271 on 1 procs for 1000 steps with 4000 atoms Performance: 4.874 ns/day, 4.924 hours/ns, 56.411 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.266 | 17.266 | 17.266 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060586 | 0.060586 | 0.060586 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38005 | 0.38005 | 0.38005 | 0.0 | 2.14 Other | | 0.02029 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372530 ave 372530 max 372530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372530 Ave neighs/atom = 93.1325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.137718783159, Press = -1.24973752775134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15408.389 -15408.389 -15549.056 -15549.056 272.13109 272.13109 67666.328 67666.328 -879.73176 -879.73176 41000 -15414.089 -15414.089 -15554.1 -15554.1 270.86073 270.86073 67673.958 67673.958 -1548.8928 -1548.8928 Loop time of 13.7089 on 1 procs for 1000 steps with 4000 atoms Performance: 6.302 ns/day, 3.808 hours/ns, 72.945 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.364 | 13.364 | 13.364 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040038 | 0.040038 | 0.040038 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26482 | 0.26482 | 0.26482 | 0.0 | 1.93 Other | | 0.03989 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373048 ave 373048 max 373048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373048 Ave neighs/atom = 93.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.091714509974, Press = -0.841615347731865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15414.089 -15414.089 -15554.1 -15554.1 270.86073 270.86073 67673.958 67673.958 -1548.8928 -1548.8928 42000 -15411.928 -15411.928 -15553.61 -15553.61 274.0946 274.0946 67685.316 67685.316 -1703.4975 -1703.4975 Loop time of 15.5667 on 1 procs for 1000 steps with 4000 atoms Performance: 5.550 ns/day, 4.324 hours/ns, 64.240 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.112 | 15.112 | 15.112 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060092 | 0.060092 | 0.060092 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35438 | 0.35438 | 0.35438 | 0.0 | 2.28 Other | | 0.04017 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372006 ave 372006 max 372006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372006 Ave neighs/atom = 93.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.078827196683, Press = -1.42187400678713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15411.928 -15411.928 -15553.61 -15553.61 274.0946 274.0946 67685.316 67685.316 -1703.4975 -1703.4975 43000 -15415.407 -15415.407 -15554.632 -15554.632 269.33951 269.33951 67631.138 67631.138 -441.61794 -441.61794 Loop time of 15.3098 on 1 procs for 1000 steps with 4000 atoms Performance: 5.643 ns/day, 4.253 hours/ns, 65.318 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.966 | 14.966 | 14.966 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059861 | 0.059861 | 0.059861 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26362 | 0.26362 | 0.26362 | 0.0 | 1.72 Other | | 0.01987 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371696 ave 371696 max 371696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371696 Ave neighs/atom = 92.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.05030831285, Press = -1.94794660444109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15415.407 -15415.407 -15554.632 -15554.632 269.33951 269.33951 67631.138 67631.138 -441.61794 -441.61794 44000 -15410.726 -15410.726 -15551.457 -15551.457 272.25258 272.25258 67621.93 67621.93 93.303925 93.303925 Loop time of 15.7122 on 1 procs for 1000 steps with 4000 atoms Performance: 5.499 ns/day, 4.365 hours/ns, 63.645 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.33 | 15.33 | 15.33 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079467 | 0.079467 | 0.079467 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28279 | 0.28279 | 0.28279 | 0.0 | 1.80 Other | | 0.01981 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372584 ave 372584 max 372584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372584 Ave neighs/atom = 93.146 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.050758022796, Press = -1.62520063056877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15410.726 -15410.726 -15551.457 -15551.457 272.25258 272.25258 67621.93 67621.93 93.303925 93.303925 45000 -15414.294 -15414.294 -15554.448 -15554.448 271.13739 271.13739 67594.761 67594.761 884.90813 884.90813 Loop time of 14.3924 on 1 procs for 1000 steps with 4000 atoms Performance: 6.003 ns/day, 3.998 hours/ns, 69.481 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.027 | 14.027 | 14.027 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060316 | 0.060316 | 0.060316 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26472 | 0.26472 | 0.26472 | 0.0 | 1.84 Other | | 0.0399 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373350 ave 373350 max 373350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373350 Ave neighs/atom = 93.3375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.071948564339, Press = -1.13635927880244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15414.294 -15414.294 -15554.448 -15554.448 271.13739 271.13739 67594.761 67594.761 884.90813 884.90813 46000 -15413.191 -15413.191 -15554.852 -15554.852 274.0532 274.0532 67580.717 67580.717 1086.1937 1086.1937 Loop time of 12.4916 on 1 procs for 1000 steps with 4000 atoms Performance: 6.917 ns/day, 3.470 hours/ns, 80.054 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.209 | 12.209 | 12.209 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099968 | 0.099968 | 0.099968 | 0.0 | 0.80 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.16324 | 0.16324 | 0.16324 | 0.0 | 1.31 Other | | 0.01967 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372898 ave 372898 max 372898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372898 Ave neighs/atom = 93.2245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.07593780108, Press = -0.948465161950057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15413.191 -15413.191 -15554.852 -15554.852 274.0532 274.0532 67580.717 67580.717 1086.1937 1086.1937 47000 -15412.959 -15412.959 -15552.631 -15552.631 270.20455 270.20455 67646.932 67646.932 -787.58826 -787.58826 Loop time of 14.4945 on 1 procs for 1000 steps with 4000 atoms Performance: 5.961 ns/day, 4.026 hours/ns, 68.992 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.12 | 14.12 | 14.12 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070331 | 0.070331 | 0.070331 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24366 | 0.24366 | 0.24366 | 0.0 | 1.68 Other | | 0.06003 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373392 ave 373392 max 373392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373392 Ave neighs/atom = 93.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.075267541259, Press = -0.412333869211863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15412.959 -15412.959 -15552.631 -15552.631 270.20455 270.20455 67646.932 67646.932 -787.58826 -787.58826 48000 -15411.231 -15411.231 -15553.129 -15553.129 274.51183 274.51183 67664.672 67664.672 -1205.8407 -1205.8407 Loop time of 16.4931 on 1 procs for 1000 steps with 4000 atoms Performance: 5.239 ns/day, 4.581 hours/ns, 60.632 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.079 | 16.079 | 16.079 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060255 | 0.060255 | 0.060255 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.294 | 0.294 | 0.294 | 0.0 | 1.78 Other | | 0.05994 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373070 ave 373070 max 373070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373070 Ave neighs/atom = 93.2675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.029254718853, Press = -0.898126651551683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15411.231 -15411.231 -15553.129 -15553.129 274.51183 274.51183 67664.672 67664.672 -1205.8407 -1205.8407 49000 -15408.557 -15408.557 -15553.375 -15553.375 280.15991 280.15991 67657.33 67657.33 -979.27232 -979.27232 Loop time of 18.213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.744 ns/day, 5.059 hours/ns, 54.906 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.866 | 17.866 | 17.866 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060495 | 0.060495 | 0.060495 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24604 | 0.24604 | 0.24604 | 0.0 | 1.35 Other | | 0.04015 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372686 ave 372686 max 372686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372686 Ave neighs/atom = 93.1715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.022306625372, Press = -1.65171489842473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15408.557 -15408.557 -15553.375 -15553.375 280.15991 280.15991 67657.33 67657.33 -979.27232 -979.27232 50000 -15411.753 -15411.753 -15554.494 -15554.494 276.14271 276.14271 67624.968 67624.968 -88.212052 -88.212052 Loop time of 18.1982 on 1 procs for 1000 steps with 4000 atoms Performance: 4.748 ns/day, 5.055 hours/ns, 54.951 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.78 | 17.78 | 17.78 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060734 | 0.060734 | 0.060734 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33688 | 0.33688 | 0.33688 | 0.0 | 1.85 Other | | 0.02024 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372450 ave 372450 max 372450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372450 Ave neighs/atom = 93.1125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.026278645882, Press = -1.75500528587106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15411.753 -15411.753 -15554.494 -15554.494 276.14271 276.14271 67624.968 67624.968 -88.212052 -88.212052 51000 -15412.887 -15412.887 -15551.127 -15551.127 267.43494 267.43494 67601.29 67601.29 723.13388 723.13388 Loop time of 18.1227 on 1 procs for 1000 steps with 4000 atoms Performance: 4.767 ns/day, 5.034 hours/ns, 55.179 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.715 | 17.715 | 17.715 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060682 | 0.060682 | 0.060682 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28629 | 0.28629 | 0.28629 | 0.0 | 1.58 Other | | 0.06034 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372776 ave 372776 max 372776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372776 Ave neighs/atom = 93.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.001076991247, Press = -1.44061745446133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15412.887 -15412.887 -15551.127 -15551.127 267.43494 267.43494 67601.29 67601.29 723.13388 723.13388 52000 -15409.182 -15409.182 -15550.303 -15550.303 273.00827 273.00827 67616.018 67616.018 300.91682 300.91682 Loop time of 13.8413 on 1 procs for 1000 steps with 4000 atoms Performance: 6.242 ns/day, 3.845 hours/ns, 72.248 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.493 | 13.493 | 13.493 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081636 | 0.081636 | 0.081636 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24641 | 0.24641 | 0.24641 | 0.0 | 1.78 Other | | 0.02051 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373296 ave 373296 max 373296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373296 Ave neighs/atom = 93.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.013660556064, Press = -1.16196026193353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15409.182 -15409.182 -15550.303 -15550.303 273.00827 273.00827 67616.018 67616.018 300.91682 300.91682 53000 -15416.145 -15416.145 -15556.41 -15556.41 271.35208 271.35208 67606.741 67606.741 216.10108 216.10108 Loop time of 17.2939 on 1 procs for 1000 steps with 4000 atoms Performance: 4.996 ns/day, 4.804 hours/ns, 57.824 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.807 | 16.807 | 16.807 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08058 | 0.08058 | 0.08058 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36654 | 0.36654 | 0.36654 | 0.0 | 2.12 Other | | 0.04012 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373780 ave 373780 max 373780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373780 Ave neighs/atom = 93.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.99001702726, Press = -0.630017853581379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15416.145 -15416.145 -15556.41 -15556.41 271.35208 271.35208 67606.741 67606.741 216.10108 216.10108 54000 -15411.71 -15411.71 -15555.344 -15555.344 277.87001 277.87001 67634.737 67634.737 -367.41857 -367.41857 Loop time of 17.9807 on 1 procs for 1000 steps with 4000 atoms Performance: 4.805 ns/day, 4.995 hours/ns, 55.615 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.495 | 17.495 | 17.495 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080755 | 0.080755 | 0.080755 | 0.0 | 0.45 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.36493 | 0.36493 | 0.36493 | 0.0 | 2.03 Other | | 0.04017 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372382 ave 372382 max 372382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372382 Ave neighs/atom = 93.0955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.005318817367, Press = -0.722394635115951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15411.71 -15411.71 -15555.344 -15555.344 277.87001 277.87001 67634.737 67634.737 -367.41857 -367.41857 55000 -15414.469 -15414.469 -15553.212 -15553.212 268.40666 268.40666 67689.193 67689.193 -1825.758 -1825.758 Loop time of 17.9323 on 1 procs for 1000 steps with 4000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.765 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.368 | 17.368 | 17.368 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060199 | 0.060199 | 0.060199 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44406 | 0.44406 | 0.44406 | 0.0 | 2.48 Other | | 0.05998 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372034 ave 372034 max 372034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372034 Ave neighs/atom = 93.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.010626519837, Press = -0.892975480259382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15414.469 -15414.469 -15553.212 -15553.212 268.40666 268.40666 67689.193 67689.193 -1825.758 -1825.758 56000 -15412.31 -15412.31 -15552.619 -15552.619 271.43583 271.43583 67709.685 67709.685 -2507.6031 -2507.6031 Loop time of 16.8726 on 1 procs for 1000 steps with 4000 atoms Performance: 5.121 ns/day, 4.687 hours/ns, 59.268 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.404 | 16.404 | 16.404 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080384 | 0.080384 | 0.080384 | 0.0 | 0.48 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.36435 | 0.36435 | 0.36435 | 0.0 | 2.16 Other | | 0.02344 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372018 ave 372018 max 372018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372018 Ave neighs/atom = 93.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.027856948227, Press = -1.14141466499371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15412.31 -15412.31 -15552.619 -15552.619 271.43583 271.43583 67709.685 67709.685 -2507.6031 -2507.6031 57000 -15412.43 -15412.43 -15553.442 -15553.442 272.79703 272.79703 67657.593 67657.593 -991.89785 -991.89785 Loop time of 14.9769 on 1 procs for 1000 steps with 4000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.769 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.495 | 14.495 | 14.495 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060542 | 0.060542 | 0.060542 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36578 | 0.36578 | 0.36578 | 0.0 | 2.44 Other | | 0.05546 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371766 ave 371766 max 371766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371766 Ave neighs/atom = 92.9415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.026728284656, Press = -1.11053349575263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15412.43 -15412.43 -15553.442 -15553.442 272.79703 272.79703 67657.593 67657.593 -991.89785 -991.89785 58000 -15413.175 -15413.175 -15554.544 -15554.544 273.4874 273.4874 67623.973 67623.973 -127.94686 -127.94686 Loop time of 18.1759 on 1 procs for 1000 steps with 4000 atoms Performance: 4.754 ns/day, 5.049 hours/ns, 55.018 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.807 | 17.807 | 17.807 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060678 | 0.060678 | 0.060678 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26743 | 0.26743 | 0.26743 | 0.0 | 1.47 Other | | 0.04033 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372128 ave 372128 max 372128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372128 Ave neighs/atom = 93.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.003305775804, Press = -1.3322171998695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15413.175 -15413.175 -15554.544 -15554.544 273.4874 273.4874 67623.973 67623.973 -127.94686 -127.94686 59000 -15419.068 -15419.068 -15558.608 -15558.608 269.94979 269.94979 67594.46 67594.46 325.53061 325.53061 Loop time of 18.1825 on 1 procs for 1000 steps with 4000 atoms Performance: 4.752 ns/day, 5.051 hours/ns, 54.998 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.737 | 17.737 | 17.737 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08027 | 0.08027 | 0.08027 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34462 | 0.34462 | 0.34462 | 0.0 | 1.90 Other | | 0.02059 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372808 ave 372808 max 372808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372808 Ave neighs/atom = 93.202 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.990263606028, Press = -1.21236779265154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15419.068 -15419.068 -15558.608 -15558.608 269.94979 269.94979 67594.46 67594.46 325.53061 325.53061 60000 -15410.197 -15410.197 -15551.185 -15551.185 272.7518 272.7518 67618.841 67618.841 175.28025 175.28025 Loop time of 18.1322 on 1 procs for 1000 steps with 4000 atoms Performance: 4.765 ns/day, 5.037 hours/ns, 55.151 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.727 | 17.727 | 17.727 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10051 | 0.10051 | 0.10051 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26452 | 0.26452 | 0.26452 | 0.0 | 1.46 Other | | 0.04011 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373200 ave 373200 max 373200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373200 Ave neighs/atom = 93.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.965949344209, Press = -1.23626066070846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15410.197 -15410.197 -15551.185 -15551.185 272.7518 272.7518 67618.841 67618.841 175.28025 175.28025 61000 -15410.564 -15410.564 -15552.034 -15552.034 273.68309 273.68309 67566.212 67566.212 1745.9792 1745.9792 Loop time of 18.1761 on 1 procs for 1000 steps with 4000 atoms Performance: 4.753 ns/day, 5.049 hours/ns, 55.017 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.711 | 17.711 | 17.711 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32475 | 0.32475 | 0.32475 | 0.0 | 1.79 Other | | 0.04017 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373620 ave 373620 max 373620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373620 Ave neighs/atom = 93.405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.959239466149, Press = -1.27886156695114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15410.564 -15410.564 -15552.034 -15552.034 273.68309 273.68309 67566.212 67566.212 1745.9792 1745.9792 62000 -15408.8 -15408.8 -15550.21 -15550.21 273.56734 273.56734 67545.178 67545.178 2398.5748 2398.5748 Loop time of 17.7881 on 1 procs for 1000 steps with 4000 atoms Performance: 4.857 ns/day, 4.941 hours/ns, 56.217 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.301 | 17.301 | 17.301 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14032 | 0.14032 | 0.14032 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32631 | 0.32631 | 0.32631 | 0.0 | 1.83 Other | | 0.01995 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373674 ave 373674 max 373674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373674 Ave neighs/atom = 93.4185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.951566249344, Press = -0.513705225199604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15408.8 -15408.8 -15550.21 -15550.21 273.56734 273.56734 67545.178 67545.178 2398.5748 2398.5748 63000 -15414.141 -15414.141 -15554.031 -15554.031 270.62508 270.62508 67593.134 67593.134 762.54729 762.54729 Loop time of 18.1285 on 1 procs for 1000 steps with 4000 atoms Performance: 4.766 ns/day, 5.036 hours/ns, 55.162 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.763 | 17.763 | 17.763 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080414 | 0.080414 | 0.080414 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26458 | 0.26458 | 0.26458 | 0.0 | 1.46 Other | | 0.02013 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374460 ave 374460 max 374460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374460 Ave neighs/atom = 93.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.951145110806, Press = -0.42815140228419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15414.141 -15414.141 -15554.031 -15554.031 270.62508 270.62508 67593.134 67593.134 762.54729 762.54729 64000 -15411.391 -15411.391 -15552.188 -15552.188 272.3815 272.3815 67612.543 67612.543 338.49385 338.49385 Loop time of 18.2176 on 1 procs for 1000 steps with 4000 atoms Performance: 4.743 ns/day, 5.060 hours/ns, 54.892 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.831 | 17.831 | 17.831 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080402 | 0.080402 | 0.080402 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26543 | 0.26543 | 0.26543 | 0.0 | 1.46 Other | | 0.04027 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373164 ave 373164 max 373164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373164 Ave neighs/atom = 93.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.937138792725, Press = -0.346924741273055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15411.391 -15411.391 -15552.188 -15552.188 272.3815 272.3815 67612.543 67612.543 338.49385 338.49385 65000 -15414.777 -15414.777 -15552.756 -15552.756 266.92971 266.92971 67637.636 67637.636 -382.77377 -382.77377 Loop time of 18.116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.769 ns/day, 5.032 hours/ns, 55.200 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.649 | 17.649 | 17.649 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10076 | 0.10076 | 0.10076 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34593 | 0.34593 | 0.34593 | 0.0 | 1.91 Other | | 0.02036 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373030 ave 373030 max 373030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373030 Ave neighs/atom = 93.2575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.951306759852, Press = -0.850324986307491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15414.777 -15414.777 -15552.756 -15552.756 266.92971 266.92971 67637.636 67637.636 -382.77377 -382.77377 66000 -15413.997 -15413.997 -15553.335 -15553.335 269.55905 269.55905 67616.26 67616.26 109.18028 109.18028 Loop time of 18.2089 on 1 procs for 1000 steps with 4000 atoms Performance: 4.745 ns/day, 5.058 hours/ns, 54.918 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.822 | 17.822 | 17.822 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060474 | 0.060474 | 0.060474 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30566 | 0.30566 | 0.30566 | 0.0 | 1.68 Other | | 0.02038 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372372 ave 372372 max 372372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372372 Ave neighs/atom = 93.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.948260777132, Press = -0.930265564309011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15413.997 -15413.997 -15553.335 -15553.335 269.55905 269.55905 67616.26 67616.26 109.18028 109.18028 67000 -15412.526 -15412.526 -15555.154 -15555.154 275.92333 275.92333 67583.753 67583.753 949.57778 949.57778 Loop time of 18.3083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.620 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.881 | 17.881 | 17.881 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080958 | 0.080958 | 0.080958 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30602 | 0.30602 | 0.30602 | 0.0 | 1.67 Other | | 0.04064 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373006 ave 373006 max 373006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373006 Ave neighs/atom = 93.2515 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.939994711447, Press = -0.881052679167163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15412.526 -15412.526 -15555.154 -15555.154 275.92333 275.92333 67583.753 67583.753 949.57778 949.57778 68000 -15413.351 -15413.351 -15556.432 -15556.432 276.8009 276.8009 67553.726 67553.726 1817.2864 1817.2864 Loop time of 18.1412 on 1 procs for 1000 steps with 4000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.123 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.716 | 17.716 | 17.716 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12063 | 0.12063 | 0.12063 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24433 | 0.24433 | 0.24433 | 0.0 | 1.35 Other | | 0.0603 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373192 ave 373192 max 373192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373192 Ave neighs/atom = 93.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.964388755245, Press = -0.653231864065875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15413.351 -15413.351 -15556.432 -15556.432 276.8009 276.8009 67553.726 67553.726 1817.2864 1817.2864 69000 -15409.389 -15409.389 -15552.227 -15552.227 276.32973 276.32973 67567.614 67567.614 1789.1108 1789.1108 Loop time of 18.0693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.343 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.635 | 17.635 | 17.635 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31343 | 0.31343 | 0.31343 | 0.0 | 1.73 Other | | 0.01999 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373324 ave 373324 max 373324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373324 Ave neighs/atom = 93.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.966106001783, Press = -0.447696520883296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15409.389 -15409.389 -15552.227 -15552.227 276.32973 276.32973 67567.614 67567.614 1789.1108 1789.1108 70000 -15415.084 -15415.084 -15555.157 -15555.157 270.9804 270.9804 67589.993 67589.993 781.76576 781.76576 Loop time of 18.1265 on 1 procs for 1000 steps with 4000 atoms Performance: 4.767 ns/day, 5.035 hours/ns, 55.168 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.681 | 17.681 | 17.681 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14084 | 0.14084 | 0.14084 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2644 | 0.2644 | 0.2644 | 0.0 | 1.46 Other | | 0.04018 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373944 ave 373944 max 373944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373944 Ave neighs/atom = 93.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67620.7942113343 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0