# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.0499994456768045*${_u_distance} variable latticeconst_converted equal 4.0499994456768045*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0499994456768 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000440121 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.0977231449 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0977231449/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0977231449/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0977231449/(1*1*${_u_distance}) variable V0_metal equal 66430.0977231449/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.0977231449*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.0977231449 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66430.098 66430.098 2103.9965 2103.9965 1000 -13164.542 -13164.542 -13297.622 -13297.622 257.45107 257.45107 67231.223 67231.223 528.80469 528.80469 Loop time of 45.5476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.652 hours/ns, 21.955 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.803 | 44.803 | 44.803 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25391 | 0.25391 | 0.25391 | 0.0 | 0.56 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.40871 | 0.40871 | 0.40871 | 0.0 | 0.90 Other | | 0.08173 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13164.542 -13164.542 -13297.622 -13297.622 257.45107 257.45107 67231.223 67231.223 528.80469 528.80469 2000 -13177.582 -13177.582 -13305.575 -13305.575 247.61109 247.61109 67253.578 67253.578 -223.11045 -223.11045 Loop time of 44.6706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.408 hours/ns, 22.386 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.994 | 43.994 | 43.994 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094761 | 0.094761 | 0.094761 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.48998 | 0.48998 | 0.48998 | 0.0 | 1.10 Other | | 0.09209 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671230 ave 671230 max 671230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671230 Ave neighs/atom = 167.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13177.582 -13177.582 -13305.575 -13305.575 247.61109 247.61109 67253.578 67253.578 -223.11045 -223.11045 3000 -13168.233 -13168.233 -13301.74 -13301.74 258.27767 258.27767 67303.599 67303.599 -614.71999 -614.71999 Loop time of 42.0351 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.676 hours/ns, 23.790 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.369 | 41.369 | 41.369 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11373 | 0.11373 | 0.11373 | 0.0 | 0.27 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.49048 | 0.49048 | 0.49048 | 0.0 | 1.17 Other | | 0.06182 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670744 ave 670744 max 670744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670744 Ave neighs/atom = 167.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13168.233 -13168.233 -13301.74 -13301.74 258.27767 258.27767 67303.599 67303.599 -614.71999 -614.71999 4000 -13175.746 -13175.746 -13306.951 -13306.951 253.82468 253.82468 67274.737 67274.737 -517.72766 -517.72766 Loop time of 43.6684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.130 hours/ns, 22.900 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.032 | 43.032 | 43.032 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073911 | 0.073911 | 0.073911 | 0.0 | 0.17 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.52095 | 0.52095 | 0.52095 | 0.0 | 1.19 Other | | 0.04192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670970 ave 670970 max 670970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670970 Ave neighs/atom = 167.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13175.746 -13175.746 -13306.951 -13306.951 253.82468 253.82468 67274.737 67274.737 -517.72766 -517.72766 5000 -13170.168 -13170.168 -13301.343 -13301.343 253.76699 253.76699 67225.362 67225.362 227.46967 227.46967 Loop time of 40.5986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.128 ns/day, 11.277 hours/ns, 24.631 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.901 | 39.901 | 39.901 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11472 | 0.11472 | 0.11472 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51064 | 0.51064 | 0.51064 | 0.0 | 1.26 Other | | 0.07185 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671534 ave 671534 max 671534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671534 Ave neighs/atom = 167.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.923814722319, Press = -484.268893018034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13170.168 -13170.168 -13301.343 -13301.343 253.76699 253.76699 67225.362 67225.362 227.46967 227.46967 6000 -13174.511 -13174.511 -13304.088 -13304.088 250.67415 250.67415 67127.438 67127.438 1237.1692 1237.1692 Loop time of 39.4426 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.956 hours/ns, 25.353 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.713 | 38.713 | 38.713 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13458 | 0.13458 | 0.13458 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53324 | 0.53324 | 0.53324 | 0.0 | 1.35 Other | | 0.0618 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671852 ave 671852 max 671852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671852 Ave neighs/atom = 167.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.89062542584, Press = -21.8037038634085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13174.511 -13174.511 -13304.088 -13304.088 250.67415 250.67415 67127.438 67127.438 1237.1692 1237.1692 7000 -13172.17 -13172.17 -13302.467 -13302.467 252.06855 252.06855 67215.016 67215.016 329.81615 329.81615 Loop time of 39.1357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.208 ns/day, 10.871 hours/ns, 25.552 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.363 | 38.363 | 38.363 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.57556 | 0.57556 | 0.57556 | 0.0 | 1.47 Other | | 0.07251 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673052 ave 673052 max 673052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673052 Ave neighs/atom = 168.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.319290605683, Press = -1.35076298771856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13172.17 -13172.17 -13302.467 -13302.467 252.06855 252.06855 67215.016 67215.016 329.81615 329.81615 8000 -13172.183 -13172.183 -13303.673 -13303.673 254.37507 254.37507 67271.856 67271.856 -252.84073 -252.84073 Loop time of 38.8016 on 1 procs for 1000 steps with 4000 atoms Performance: 2.227 ns/day, 10.778 hours/ns, 25.772 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.182 | 38.182 | 38.182 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1938 | 0.1938 | 0.1938 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40412 | 0.40412 | 0.40412 | 0.0 | 1.04 Other | | 0.02169 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671740 ave 671740 max 671740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671740 Ave neighs/atom = 167.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.932800255401, Press = -5.54833835008614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13172.183 -13172.183 -13303.673 -13303.673 254.37507 254.37507 67271.856 67271.856 -252.84073 -252.84073 9000 -13176.809 -13176.809 -13305.565 -13305.565 249.08776 249.08776 67227.883 67227.883 4.8828701 4.8828701 Loop time of 37.8084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.502 hours/ns, 26.449 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.217 | 37.217 | 37.217 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13441 | 0.13441 | 0.13441 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37531 | 0.37531 | 0.37531 | 0.0 | 0.99 Other | | 0.08196 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670798 ave 670798 max 670798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670798 Ave neighs/atom = 167.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.807928659286, Press = -6.75529099973936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13176.809 -13176.809 -13305.565 -13305.565 249.08776 249.08776 67227.883 67227.883 4.8828701 4.8828701 10000 -13171.212 -13171.212 -13302.81 -13302.81 254.5863 254.5863 67200.888 67200.888 481.12759 481.12759 Loop time of 37.9135 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.532 hours/ns, 26.376 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.328 | 37.328 | 37.328 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093865 | 0.093865 | 0.093865 | 0.0 | 0.25 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.47002 | 0.47002 | 0.47002 | 0.0 | 1.24 Other | | 0.02142 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672494 ave 672494 max 672494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672494 Ave neighs/atom = 168.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.607631899343, Press = -1.01646354443493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13171.212 -13171.212 -13302.81 -13302.81 254.5863 254.5863 67200.888 67200.888 481.12759 481.12759 11000 -13169.552 -13169.552 -13301.03 -13301.03 254.35406 254.35406 67328.545 67328.545 -842.23179 -842.23179 Loop time of 36.7949 on 1 procs for 1000 steps with 4000 atoms Performance: 2.348 ns/day, 10.221 hours/ns, 27.178 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.206 | 36.206 | 36.206 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074698 | 0.074698 | 0.074698 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44564 | 0.44564 | 0.44564 | 0.0 | 1.21 Other | | 0.06816 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672128 ave 672128 max 672128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672128 Ave neighs/atom = 168.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.589675135025, Press = 1.68373284590567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13169.552 -13169.552 -13301.03 -13301.03 254.35406 254.35406 67328.545 67328.545 -842.23179 -842.23179 12000 -13173.628 -13173.628 -13303.793 -13303.793 251.81388 251.81388 67338.552 67338.552 -1117.8507 -1117.8507 Loop time of 34.029 on 1 procs for 1000 steps with 4000 atoms Performance: 2.539 ns/day, 9.452 hours/ns, 29.387 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.51 | 33.51 | 33.51 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10403 | 0.10403 | 0.10403 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39316 | 0.39316 | 0.39316 | 0.0 | 1.16 Other | | 0.0216 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670132 ave 670132 max 670132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670132 Ave neighs/atom = 167.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.887241172, Press = -5.09543875290666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13173.628 -13173.628 -13303.793 -13303.793 251.81388 251.81388 67338.552 67338.552 -1117.8507 -1117.8507 13000 -13166.752 -13166.752 -13301.421 -13301.421 260.52671 260.52671 67280.03 67280.03 -212.74784 -212.74784 Loop time of 32.8952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.627 ns/day, 9.138 hours/ns, 30.400 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.295 | 32.295 | 32.295 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094319 | 0.094319 | 0.094319 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40384 | 0.40384 | 0.40384 | 0.0 | 1.23 Other | | 0.1018 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670478 ave 670478 max 670478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670478 Ave neighs/atom = 167.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.036105012986, Press = -5.16236943198249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13166.752 -13166.752 -13301.421 -13301.421 260.52671 260.52671 67280.03 67280.03 -212.74784 -212.74784 14000 -13174.472 -13174.472 -13304.43 -13304.43 251.41186 251.41186 67180.516 67180.516 608.5087 608.5087 Loop time of 32.0367 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.899 hours/ns, 31.214 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.528 | 31.528 | 31.528 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11388 | 0.11388 | 0.11388 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3336 | 0.3336 | 0.3336 | 0.0 | 1.04 Other | | 0.06166 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670808 ave 670808 max 670808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670808 Ave neighs/atom = 167.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.136864625801, Press = -3.44650061750783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13174.472 -13174.472 -13304.43 -13304.43 251.41186 251.41186 67180.516 67180.516 608.5087 608.5087 15000 -13174.405 -13174.405 -13304.057 -13304.057 250.82133 250.82133 67203.589 67203.589 399.1161 399.1161 Loop time of 34.2522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.522 ns/day, 9.514 hours/ns, 29.195 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.49 | 33.49 | 33.49 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21457 | 0.21457 | 0.21457 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4652 | 0.4652 | 0.4652 | 0.0 | 1.36 Other | | 0.08202 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672912 ave 672912 max 672912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672912 Ave neighs/atom = 168.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.196701778165, Press = -1.64237268735374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13174.405 -13174.405 -13304.057 -13304.057 250.82133 250.82133 67203.589 67203.589 399.1161 399.1161 16000 -13172.481 -13172.481 -13302.377 -13302.377 251.29299 251.29299 67280.172 67280.172 -369.19467 -369.19467 Loop time of 30.5217 on 1 procs for 1000 steps with 4000 atoms Performance: 2.831 ns/day, 8.478 hours/ns, 32.764 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.965 | 29.965 | 29.965 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1343 | 0.1343 | 0.1343 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34075 | 0.34075 | 0.34075 | 0.0 | 1.12 Other | | 0.08186 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672390 ave 672390 max 672390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672390 Ave neighs/atom = 168.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.039655480226, Press = -1.45472470491189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13172.481 -13172.481 -13302.377 -13302.377 251.29299 251.29299 67280.172 67280.172 -369.19467 -369.19467 17000 -13171.306 -13171.306 -13302.88 -13302.88 254.53914 254.53914 67259.734 67259.734 -224.09466 -224.09466 Loop time of 32.8529 on 1 procs for 1000 steps with 4000 atoms Performance: 2.630 ns/day, 9.126 hours/ns, 30.439 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.322 | 32.322 | 32.322 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073833 | 0.073833 | 0.073833 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43566 | 0.43566 | 0.43566 | 0.0 | 1.33 Other | | 0.02174 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671030 ave 671030 max 671030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671030 Ave neighs/atom = 167.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.099015022675, Press = -4.62638404493174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13171.306 -13171.306 -13302.88 -13302.88 254.53914 254.53914 67259.734 67259.734 -224.09466 -224.09466 18000 -13169.816 -13169.816 -13302.573 -13302.573 256.82789 256.82789 67172.896 67172.896 813.34684 813.34684 Loop time of 38.1399 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.594 hours/ns, 26.219 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.647 | 37.647 | 37.647 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1529 | 0.1529 | 0.1529 | 0.0 | 0.40 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31857 | 0.31857 | 0.31857 | 0.0 | 0.84 Other | | 0.02123 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671376 ave 671376 max 671376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671376 Ave neighs/atom = 167.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.121952212069, Press = -2.45114643330654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13169.816 -13169.816 -13302.573 -13302.573 256.82789 256.82789 67172.896 67172.896 813.34684 813.34684 19000 -13172.861 -13172.861 -13305.982 -13305.982 257.53135 257.53135 67164.733 67164.733 742.16795 742.16795 Loop time of 42.5321 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.814 hours/ns, 23.512 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.767 | 41.767 | 41.767 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17282 | 0.17282 | 0.17282 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53034 | 0.53034 | 0.53034 | 0.0 | 1.25 Other | | 0.06182 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672712 ave 672712 max 672712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672712 Ave neighs/atom = 168.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.25836213872, Press = -0.450454062026544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13172.861 -13172.861 -13305.982 -13305.982 257.53135 257.53135 67164.733 67164.733 742.16795 742.16795 20000 -13169.893 -13169.893 -13303.083 -13303.083 257.66567 257.66567 67258.834 67258.834 -139.2899 -139.2899 Loop time of 41.418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.086 ns/day, 11.505 hours/ns, 24.144 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.786 | 40.786 | 40.786 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43674 | 0.43674 | 0.43674 | 0.0 | 1.05 Other | | 0.04162 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672982 ave 672982 max 672982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672982 Ave neighs/atom = 168.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.25082288346, Press = -0.788199823192995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13169.893 -13169.893 -13303.083 -13303.083 257.66567 257.66567 67258.834 67258.834 -139.2899 -139.2899 21000 -13172.892 -13172.892 -13305.021 -13305.021 255.61363 255.61363 67263.085 67263.085 -315.08064 -315.08064 Loop time of 40.7125 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.309 hours/ns, 24.563 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.212 | 40.212 | 40.212 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13453 | 0.13453 | 0.13453 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32421 | 0.32421 | 0.32421 | 0.0 | 0.80 Other | | 0.04192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671406 ave 671406 max 671406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671406 Ave neighs/atom = 167.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.244316216314, Press = -1.66524959331011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13172.892 -13172.892 -13305.021 -13305.021 255.61363 255.61363 67263.085 67263.085 -315.08064 -315.08064 22000 -13171.258 -13171.258 -13301.616 -13301.616 252.18695 252.18695 67247.809 67247.809 29.229505 29.229505 Loop time of 40.3245 on 1 procs for 1000 steps with 4000 atoms Performance: 2.143 ns/day, 11.201 hours/ns, 24.799 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.753 | 39.753 | 39.753 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13387 | 0.13387 | 0.13387 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39636 | 0.39636 | 0.39636 | 0.0 | 0.98 Other | | 0.04152 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671396 ave 671396 max 671396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671396 Ave neighs/atom = 167.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.271679792404, Press = -1.89916922449667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13171.258 -13171.258 -13301.616 -13301.616 252.18695 252.18695 67247.809 67247.809 29.229505 29.229505 23000 -13175.653 -13175.653 -13304.084 -13304.084 248.45895 248.45895 67176.55 67176.55 669.15519 669.15519 Loop time of 40.3555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.141 ns/day, 11.210 hours/ns, 24.780 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.848 | 39.848 | 39.848 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0931 | 0.0931 | 0.0931 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39307 | 0.39307 | 0.39307 | 0.0 | 0.97 Other | | 0.02148 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671350 ave 671350 max 671350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671350 Ave neighs/atom = 167.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.232654299838, Press = -0.664202399529349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13175.653 -13175.653 -13304.084 -13304.084 248.45895 248.45895 67176.55 67176.55 669.15519 669.15519 24000 -13174.199 -13174.199 -13304.692 -13304.692 252.44727 252.44727 67250.902 67250.902 -169.38705 -169.38705 Loop time of 41.0619 on 1 procs for 1000 steps with 4000 atoms Performance: 2.104 ns/day, 11.406 hours/ns, 24.354 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.504 | 40.504 | 40.504 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053322 | 0.053322 | 0.053322 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48296 | 0.48296 | 0.48296 | 0.0 | 1.18 Other | | 0.02147 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672696 ave 672696 max 672696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672696 Ave neighs/atom = 168.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.247794412137, Press = 0.684168538713231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13174.199 -13174.199 -13304.692 -13304.692 252.44727 252.44727 67250.902 67250.902 -169.38705 -169.38705 25000 -13174.77 -13174.77 -13305.705 -13305.705 253.30221 253.30221 67326.771 67326.771 -1009.0696 -1009.0696 Loop time of 39.9155 on 1 procs for 1000 steps with 4000 atoms Performance: 2.165 ns/day, 11.088 hours/ns, 25.053 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.206 | 39.206 | 39.206 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11396 | 0.11396 | 0.11396 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47318 | 0.47318 | 0.47318 | 0.0 | 1.19 Other | | 0.1223 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671424 ave 671424 max 671424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671424 Ave neighs/atom = 167.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.251897846607, Press = -1.28622507606184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13174.77 -13174.77 -13305.705 -13305.705 253.30221 253.30221 67326.771 67326.771 -1009.0696 -1009.0696 26000 -13172.313 -13172.313 -13305.133 -13305.133 256.94764 256.94764 67234.192 67234.192 -9.2943291 -9.2943291 Loop time of 40.7062 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.307 hours/ns, 24.566 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.068 | 40.068 | 40.068 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1439 | 0.1439 | 0.1439 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45304 | 0.45304 | 0.45304 | 0.0 | 1.11 Other | | 0.04149 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670398 ave 670398 max 670398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670398 Ave neighs/atom = 167.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.251881967285, Press = -2.36104501147908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13172.313 -13172.313 -13305.133 -13305.133 256.94764 256.94764 67234.192 67234.192 -9.2943291 -9.2943291 27000 -13174.174 -13174.174 -13305.643 -13305.643 254.33528 254.33528 67205.41 67205.41 336.96561 336.96561 Loop time of 40.3827 on 1 procs for 1000 steps with 4000 atoms Performance: 2.140 ns/day, 11.217 hours/ns, 24.763 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.716 | 39.716 | 39.716 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093565 | 0.093565 | 0.093565 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4919 | 0.4919 | 0.4919 | 0.0 | 1.22 Other | | 0.0814 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672038 ave 672038 max 672038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672038 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.235278155244, Press = -1.10186632720056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13174.174 -13174.174 -13305.643 -13305.643 254.33528 254.33528 67205.41 67205.41 336.96561 336.96561 28000 -13170.705 -13170.705 -13302.126 -13302.126 254.24186 254.24186 67256.671 67256.671 -78.745428 -78.745428 Loop time of 41.2842 on 1 procs for 1000 steps with 4000 atoms Performance: 2.093 ns/day, 11.468 hours/ns, 24.222 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.579 | 40.579 | 40.579 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11364 | 0.11364 | 0.11364 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52969 | 0.52969 | 0.52969 | 0.0 | 1.28 Other | | 0.06156 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672386 ave 672386 max 672386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672386 Ave neighs/atom = 168.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.24477966445, Press = -0.880814286227084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13170.705 -13170.705 -13302.126 -13302.126 254.24186 254.24186 67256.671 67256.671 -78.745428 -78.745428 29000 -13172.054 -13172.054 -13302.921 -13302.921 253.17183 253.17183 67295.971 67295.971 -539.18491 -539.18491 Loop time of 36.3398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.378 ns/day, 10.094 hours/ns, 27.518 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.841 | 35.841 | 35.841 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11424 | 0.11424 | 0.11424 | 0.0 | 0.31 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.34297 | 0.34297 | 0.34297 | 0.0 | 0.94 Other | | 0.04174 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671622 ave 671622 max 671622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671622 Ave neighs/atom = 167.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.260972645191, Press = -0.925207077585906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13172.054 -13172.054 -13302.921 -13302.921 253.17183 253.17183 67295.971 67295.971 -539.18491 -539.18491 30000 -13170.86 -13170.86 -13301.763 -13301.763 253.24256 253.24256 67302.278 67302.278 -502.15648 -502.15648 Loop time of 35.0849 on 1 procs for 1000 steps with 4000 atoms Performance: 2.463 ns/day, 9.746 hours/ns, 28.502 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.591 | 34.591 | 34.591 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13368 | 0.13368 | 0.13368 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27813 | 0.27813 | 0.27813 | 0.0 | 0.79 Other | | 0.08162 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670702 ave 670702 max 670702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670702 Ave neighs/atom = 167.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.313654329334, Press = -1.72131428774848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13170.86 -13170.86 -13301.763 -13301.763 253.24256 253.24256 67302.278 67302.278 -502.15648 -502.15648 31000 -13172.928 -13172.928 -13303.503 -13303.503 252.60591 252.60591 67202.904 67202.904 467.47995 467.47995 Loop time of 35.2901 on 1 procs for 1000 steps with 4000 atoms Performance: 2.448 ns/day, 9.803 hours/ns, 28.337 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.648 | 34.648 | 34.648 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1746 | 0.1746 | 0.1746 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40595 | 0.40595 | 0.40595 | 0.0 | 1.15 Other | | 0.06169 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670700 ave 670700 max 670700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670700 Ave neighs/atom = 167.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.340736802198, Press = -1.65466662308327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13172.928 -13172.928 -13303.503 -13303.503 252.60591 252.60591 67202.904 67202.904 467.47995 467.47995 32000 -13170.702 -13170.702 -13302.759 -13302.759 255.4729 255.4729 67190.971 67190.971 622.81463 622.81463 Loop time of 32.4885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.659 ns/day, 9.025 hours/ns, 30.780 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.101 | 32.101 | 32.101 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11337 | 0.11337 | 0.11337 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25281 | 0.25281 | 0.25281 | 0.0 | 0.78 Other | | 0.02136 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672298 ave 672298 max 672298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672298 Ave neighs/atom = 168.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.337356993319, Press = -0.539448284684487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13170.702 -13170.702 -13302.759 -13302.759 255.4729 255.4729 67190.971 67190.971 622.81463 622.81463 33000 -13173.993 -13173.993 -13304.952 -13304.952 253.34932 253.34932 67291.266 67291.266 -625.81467 -625.81467 Loop time of 32.68 on 1 procs for 1000 steps with 4000 atoms Performance: 2.644 ns/day, 9.078 hours/ns, 30.600 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.192 | 32.192 | 32.192 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073539 | 0.073539 | 0.073539 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36424 | 0.36424 | 0.36424 | 0.0 | 1.11 Other | | 0.04981 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672420 ave 672420 max 672420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672420 Ave neighs/atom = 168.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.350684300239, Press = 0.461495859440253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13173.993 -13173.993 -13304.952 -13304.952 253.34932 253.34932 67291.266 67291.266 -625.81467 -625.81467 34000 -13170.134 -13170.134 -13301.969 -13301.969 255.04329 255.04329 67369.048 67369.048 -1386.1368 -1386.1368 Loop time of 38.102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.584 hours/ns, 26.245 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.473 | 37.473 | 37.473 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13416 | 0.13416 | 0.13416 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41338 | 0.41338 | 0.41338 | 0.0 | 1.08 Other | | 0.08177 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670722 ave 670722 max 670722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670722 Ave neighs/atom = 167.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.361856401216, Press = -1.18265940111794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13170.134 -13170.134 -13301.969 -13301.969 255.04329 255.04329 67369.048 67369.048 -1386.1368 -1386.1368 35000 -13176.284 -13176.284 -13305.328 -13305.328 249.6452 249.6452 67228.979 67228.979 -36.074286 -36.074286 Loop time of 36.7023 on 1 procs for 1000 steps with 4000 atoms Performance: 2.354 ns/day, 10.195 hours/ns, 27.246 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.053 | 36.053 | 36.053 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17477 | 0.17477 | 0.17477 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41292 | 0.41292 | 0.41292 | 0.0 | 1.13 Other | | 0.06172 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669656 ave 669656 max 669656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669656 Ave neighs/atom = 167.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.333595413906, Press = -1.13973623481885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13176.284 -13176.284 -13305.328 -13305.328 249.6452 249.6452 67228.979 67228.979 -36.074286 -36.074286 36000 -13171.928 -13171.928 -13303.694 -13303.694 254.91143 254.91143 67211.909 67211.909 376.27706 376.27706 Loop time of 38.1345 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.593 hours/ns, 26.223 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.431 | 37.431 | 37.431 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15858 | 0.15858 | 0.15858 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.48255 | 0.48255 | 0.48255 | 0.0 | 1.27 Other | | 0.0619 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672416 ave 672416 max 672416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672416 Ave neighs/atom = 168.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.294597528087, Press = -0.816365762487748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13171.928 -13171.928 -13303.694 -13303.694 254.91143 254.91143 67211.909 67211.909 376.27706 376.27706 37000 -13177.036 -13177.036 -13306.347 -13306.347 250.16004 250.16004 67269.025 67269.025 -460.37586 -460.37586 Loop time of 34.9689 on 1 procs for 1000 steps with 4000 atoms Performance: 2.471 ns/day, 9.714 hours/ns, 28.597 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.304 | 34.304 | 34.304 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11483 | 0.11483 | 0.11483 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50778 | 0.50778 | 0.50778 | 0.0 | 1.45 Other | | 0.04204 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672050 ave 672050 max 672050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672050 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.241502155864, Press = -0.425251119752873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13177.036 -13177.036 -13306.347 -13306.347 250.16004 250.16004 67269.025 67269.025 -460.37586 -460.37586 38000 -13173.216 -13173.216 -13302.926 -13302.926 250.9325 250.9325 67356.808 67356.808 -1246.8377 -1246.8377 Loop time of 32.7206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.641 ns/day, 9.089 hours/ns, 30.562 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.129 | 32.129 | 32.129 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37429 | 0.37429 | 0.37429 | 0.0 | 1.14 Other | | 0.1022 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671910 ave 671910 max 671910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671910 Ave neighs/atom = 167.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.243337081796, Press = -1.5877645687418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13173.216 -13173.216 -13302.926 -13302.926 250.9325 250.9325 67356.808 67356.808 -1246.8377 -1246.8377 39000 -13167.904 -13167.904 -13302.777 -13302.777 260.92105 260.92105 67215.769 67215.769 399.07703 399.07703 Loop time of 34.1587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.529 ns/day, 9.489 hours/ns, 29.275 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.432 | 33.432 | 33.432 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16491 | 0.16491 | 0.16491 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51963 | 0.51963 | 0.51963 | 0.0 | 1.52 Other | | 0.04252 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669916 ave 669916 max 669916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669916 Ave neighs/atom = 167.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.273072976494, Press = -1.89486125106012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13167.904 -13167.904 -13302.777 -13302.777 260.92105 260.92105 67215.769 67215.769 399.07703 399.07703 40000 -13174.809 -13174.809 -13303.396 -13303.396 248.76042 248.76042 67164.451 67164.451 837.39666 837.39666 Loop time of 39.9837 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.107 hours/ns, 25.010 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.299 | 39.299 | 39.299 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19577 | 0.19577 | 0.19577 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42647 | 0.42647 | 0.42647 | 0.0 | 1.07 Other | | 0.06294 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671950 ave 671950 max 671950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671950 Ave neighs/atom = 167.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.292355463591, Press = -0.510709928499314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13174.809 -13174.809 -13303.396 -13303.396 248.76042 248.76042 67164.451 67164.451 837.39666 837.39666 41000 -13169.795 -13169.795 -13302.163 -13302.163 256.07639 256.07639 67242.964 67242.964 92.286424 92.286424 Loop time of 39.2616 on 1 procs for 1000 steps with 4000 atoms Performance: 2.201 ns/day, 10.906 hours/ns, 25.470 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.649 | 38.649 | 38.649 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15558 | 0.15558 | 0.15558 | 0.0 | 0.40 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.41504 | 0.41504 | 0.41504 | 0.0 | 1.06 Other | | 0.04215 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672462 ave 672462 max 672462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672462 Ave neighs/atom = 168.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.329039419142, Press = -0.253439232334501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13169.795 -13169.795 -13302.163 -13302.163 256.07639 256.07639 67242.964 67242.964 92.286424 92.286424 42000 -13173.218 -13173.218 -13303.329 -13303.329 251.70813 251.70813 67267.534 67267.534 -288.23657 -288.23657 Loop time of 39.06 on 1 procs for 1000 steps with 4000 atoms Performance: 2.212 ns/day, 10.850 hours/ns, 25.602 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.518 | 38.518 | 38.518 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055207 | 0.055207 | 0.055207 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44474 | 0.44474 | 0.44474 | 0.0 | 1.14 Other | | 0.0421 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671602 ave 671602 max 671602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671602 Ave neighs/atom = 167.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.345824009996, Press = -0.50674717041928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13173.218 -13173.218 -13303.329 -13303.329 251.70813 251.70813 67267.534 67267.534 -288.23657 -288.23657 43000 -13171.926 -13171.926 -13299.951 -13299.951 247.67453 247.67453 67297.718 67297.718 -530.33885 -530.33885 Loop time of 38.5317 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.703 hours/ns, 25.953 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.962 | 37.962 | 37.962 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095479 | 0.095479 | 0.095479 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40041 | 0.40041 | 0.40041 | 0.0 | 1.04 Other | | 0.07351 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671418 ave 671418 max 671418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671418 Ave neighs/atom = 167.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.337626774748, Press = -0.876220257227631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13171.926 -13171.926 -13299.951 -13299.951 247.67453 247.67453 67297.718 67297.718 -530.33885 -530.33885 44000 -13177.658 -13177.658 -13307.031 -13307.031 250.28233 250.28233 67239.801 67239.801 -160.90544 -160.90544 Loop time of 38.3084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.255 ns/day, 10.641 hours/ns, 26.104 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.678 | 37.678 | 37.678 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05465 | 0.05465 | 0.05465 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49294 | 0.49294 | 0.49294 | 0.0 | 1.29 Other | | 0.08278 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670392 ave 670392 max 670392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670392 Ave neighs/atom = 167.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.301296181353, Press = -1.54498509514513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13177.658 -13177.658 -13307.031 -13307.031 250.28233 250.28233 67239.801 67239.801 -160.90544 -160.90544 45000 -13171.544 -13171.544 -13302.552 -13302.552 253.44366 253.44366 67196.249 67196.249 622.03322 622.03322 Loop time of 37.8385 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.511 hours/ns, 26.428 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.259 | 37.259 | 37.259 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14517 | 0.14517 | 0.14517 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37258 | 0.37258 | 0.37258 | 0.0 | 0.98 Other | | 0.0619 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672240 ave 672240 max 672240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672240 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.281973657036, Press = -0.75205373245721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13171.544 -13171.544 -13302.552 -13302.552 253.44366 253.44366 67196.249 67196.249 622.03322 622.03322 46000 -13168.837 -13168.837 -13298.164 -13298.164 250.19234 250.19234 67260.06 67260.06 142.97872 142.97872 Loop time of 36.9304 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.258 hours/ns, 27.078 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.275 | 36.275 | 36.275 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15562 | 0.15562 | 0.15562 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4575 | 0.4575 | 0.4575 | 0.0 | 1.24 Other | | 0.04235 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672060 ave 672060 max 672060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672060 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 67243.2909228013 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0