# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049999862909317*${_u_distance} variable latticeconst_converted equal 4.049999862909317*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04999986290932 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000348091 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_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 66430.1182541106 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1182541106/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1182541106/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1182541106/(1*1*${_u_distance}) variable V0_metal equal 66430.1182541106/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.1182541106*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.1182541106 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 66430.118 66430.118 2103.9972 2103.9972 1000 -13164.542 -13164.542 -13297.622 -13297.622 257.451 257.451 67231.227 67231.227 528.76482 528.76482 Loop time of 38.0499 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.569 hours/ns, 26.281 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.517 | 37.517 | 37.517 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11312 | 0.11312 | 0.11312 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37778 | 0.37778 | 0.37778 | 0.0 | 0.99 Other | | 0.04173 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13164.542 -13164.542 -13297.622 -13297.622 257.451 257.451 67231.227 67231.227 528.76482 528.76482 2000 -13177.582 -13177.582 -13305.575 -13305.575 247.61109 247.61109 67253.582 67253.582 -223.14368 -223.14368 Loop time of 39.2242 on 1 procs for 1000 steps with 4000 atoms Performance: 2.203 ns/day, 10.896 hours/ns, 25.494 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.701 | 38.701 | 38.701 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094035 | 0.094035 | 0.094035 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.38773 | 0.38773 | 0.38773 | 0.0 | 0.99 Other | | 0.04184 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671232 ave 671232 max 671232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671232 Ave neighs/atom = 167.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13177.582 -13177.582 -13305.575 -13305.575 247.61109 247.61109 67253.582 67253.582 -223.14368 -223.14368 3000 -13168.233 -13168.233 -13301.74 -13301.74 258.27766 258.27766 67303.602 67303.602 -614.74855 -614.74855 Loop time of 37.962 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.545 hours/ns, 26.342 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.38 | 37.38 | 37.38 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073671 | 0.073671 | 0.073671 | 0.0 | 0.19 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.45643 | 0.45643 | 0.45643 | 0.0 | 1.20 Other | | 0.05189 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670744 ave 670744 max 670744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670744 Ave neighs/atom = 167.686 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13168.233 -13168.233 -13301.74 -13301.74 258.27766 258.27766 67303.602 67303.602 -614.74855 -614.74855 4000 -13175.746 -13175.746 -13306.951 -13306.951 253.8247 253.8247 67274.735 67274.735 -517.69319 -517.69319 Loop time of 36.6787 on 1 procs for 1000 steps with 4000 atoms Performance: 2.356 ns/day, 10.189 hours/ns, 27.264 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.192 | 36.192 | 36.192 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076418 | 0.076418 | 0.076418 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.38856 | 0.38856 | 0.38856 | 0.0 | 1.06 Other | | 0.02161 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670970 ave 670970 max 670970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670970 Ave neighs/atom = 167.743 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13175.746 -13175.746 -13306.951 -13306.951 253.8247 253.8247 67274.735 67274.735 -517.69319 -517.69319 5000 -13170.168 -13170.168 -13301.343 -13301.343 253.767 253.767 67225.357 67225.357 227.52714 227.52714 Loop time of 38.1101 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.586 hours/ns, 26.240 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.336 | 37.336 | 37.336 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.174 | 0.174 | 0.174 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52841 | 0.52841 | 0.52841 | 0.0 | 1.39 Other | | 0.07185 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671536 ave 671536 max 671536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671536 Ave neighs/atom = 167.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.923802046629, Press = -484.247966859207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13170.168 -13170.168 -13301.343 -13301.343 253.767 253.767 67225.357 67225.357 227.52714 227.52714 6000 -13174.511 -13174.511 -13304.088 -13304.088 250.67415 250.67415 67127.439 67127.439 1237.1762 1237.1762 Loop time of 37.8799 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.522 hours/ns, 26.399 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.163 | 37.163 | 37.163 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17346 | 0.17346 | 0.17346 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.52123 | 0.52123 | 0.52123 | 0.0 | 1.38 Other | | 0.02185 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671852 ave 671852 max 671852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671852 Ave neighs/atom = 167.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.890626129396, Press = -21.8010281085307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13174.511 -13174.511 -13304.088 -13304.088 250.67415 250.67415 67127.439 67127.439 1237.1762 1237.1762 7000 -13172.17 -13172.17 -13302.467 -13302.467 252.06858 252.06858 67215.023 67215.023 329.75404 329.75404 Loop time of 38.6671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.234 ns/day, 10.741 hours/ns, 25.862 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.159 | 38.159 | 38.159 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11361 | 0.11361 | 0.11361 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33246 | 0.33246 | 0.33246 | 0.0 | 0.86 Other | | 0.06181 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673052 ave 673052 max 673052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673052 Ave neighs/atom = 168.263 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.319289523683, Press = -1.35004384955216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13172.17 -13172.17 -13302.467 -13302.467 252.06858 252.06858 67215.023 67215.023 329.75404 329.75404 8000 -13172.183 -13172.183 -13303.672 -13303.672 254.37491 254.37491 67271.857 67271.857 -252.85848 -252.85848 Loop time of 32.7282 on 1 procs for 1000 steps with 4000 atoms Performance: 2.640 ns/day, 9.091 hours/ns, 30.555 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.246 | 32.246 | 32.246 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11455 | 0.11455 | 0.11455 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32557 | 0.32557 | 0.32557 | 0.0 | 0.99 Other | | 0.04246 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671740 ave 671740 max 671740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671740 Ave neighs/atom = 167.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.932798323816, Press = -5.54848389952993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13172.183 -13172.183 -13303.672 -13303.672 254.37491 254.37491 67271.857 67271.857 -252.85848 -252.85848 9000 -13176.809 -13176.809 -13305.566 -13305.566 249.08777 249.08777 67227.882 67227.882 4.9038833 4.9038833 Loop time of 33.4618 on 1 procs for 1000 steps with 4000 atoms Performance: 2.582 ns/day, 9.295 hours/ns, 29.885 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.96 | 32.96 | 32.96 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11356 | 0.11356 | 0.11356 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34631 | 0.34631 | 0.34631 | 0.0 | 1.03 Other | | 0.04172 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670798 ave 670798 max 670798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670798 Ave neighs/atom = 167.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.80792935207, Press = -6.75505147109371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13176.809 -13176.809 -13305.566 -13305.566 249.08777 249.08777 67227.882 67227.882 4.9038833 4.9038833 10000 -13171.212 -13171.212 -13302.81 -13302.81 254.58609 254.58609 67200.891 67200.891 481.08252 481.08252 Loop time of 33.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.331 hours/ns, 29.769 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.092 | 33.092 | 33.092 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11362 | 0.11362 | 0.11362 | 0.0 | 0.34 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.34445 | 0.34445 | 0.34445 | 0.0 | 1.03 Other | | 0.04167 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672492 ave 672492 max 672492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672492 Ave neighs/atom = 168.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.607625498529, Press = -1.01583023246065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13171.212 -13171.212 -13302.81 -13302.81 254.58609 254.58609 67200.891 67200.891 481.08252 481.08252 11000 -13169.551 -13169.551 -13301.029 -13301.029 254.35357 254.35357 67328.582 67328.582 -842.57189 -842.57189 Loop time of 34.3636 on 1 procs for 1000 steps with 4000 atoms Performance: 2.514 ns/day, 9.545 hours/ns, 29.101 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.905 | 33.905 | 33.905 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13352 | 0.13352 | 0.13352 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30291 | 0.30291 | 0.30291 | 0.0 | 0.88 Other | | 0.02181 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672128 ave 672128 max 672128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672128 Ave neighs/atom = 168.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.58964080671, Press = 1.68411606235744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13169.551 -13169.551 -13301.029 -13301.029 254.35357 254.35357 67328.582 67328.582 -842.57189 -842.57189 12000 -13173.628 -13173.628 -13303.793 -13303.793 251.81335 251.81335 67338.539 67338.539 -1117.7077 -1117.7077 Loop time of 35.3813 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.828 hours/ns, 28.264 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.791 | 34.791 | 34.791 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38467 | 0.38467 | 0.38467 | 0.0 | 1.09 Other | | 0.05189 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670130 ave 670130 max 670130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670130 Ave neighs/atom = 167.532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.887222789164, Press = -5.09621085195261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13173.628 -13173.628 -13303.793 -13303.793 251.81335 251.81335 67338.539 67338.539 -1117.7077 -1117.7077 13000 -13166.75 -13166.75 -13301.42 -13301.42 260.52826 260.52826 67280.027 67280.027 -212.63722 -212.63722 Loop time of 36.4344 on 1 procs for 1000 steps with 4000 atoms Performance: 2.371 ns/day, 10.121 hours/ns, 27.447 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.828 | 35.828 | 35.828 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41131 | 0.41131 | 0.41131 | 0.0 | 1.13 Other | | 0.04159 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670476 ave 670476 max 670476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670476 Ave neighs/atom = 167.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.036061610018, Press = -5.16173541865984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13166.75 -13166.75 -13301.42 -13301.42 260.52826 260.52826 67280.027 67280.027 -212.63722 -212.63722 14000 -13174.474 -13174.474 -13304.431 -13304.431 251.41032 251.41032 67180.491 67180.491 608.74022 608.74022 Loop time of 33.8969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.549 ns/day, 9.416 hours/ns, 29.501 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.407 | 33.407 | 33.407 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073295 | 0.073295 | 0.073295 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33506 | 0.33506 | 0.33506 | 0.0 | 0.99 Other | | 0.08197 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670804 ave 670804 max 670804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670804 Ave neighs/atom = 167.701 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.136861125265, Press = -3.44543736813281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13174.474 -13174.474 -13304.431 -13304.431 251.41032 251.41032 67180.491 67180.491 608.74022 608.74022 15000 -13174.434 -13174.434 -13304.077 -13304.077 250.80215 250.80215 67203.469 67203.469 399.24987 399.24987 Loop time of 31.2077 on 1 procs for 1000 steps with 4000 atoms Performance: 2.769 ns/day, 8.669 hours/ns, 32.043 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.58 | 30.58 | 30.58 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39211 | 0.39211 | 0.39211 | 0.0 | 1.26 Other | | 0.08173 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672914 ave 672914 max 672914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672914 Ave neighs/atom = 168.228 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19625761958, Press = -1.64438308228093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13174.434 -13174.434 -13304.077 -13304.077 250.80215 250.80215 67203.469 67203.469 399.24987 399.24987 16000 -13172.481 -13172.481 -13302.377 -13302.377 251.29388 251.29388 67279.935 67279.935 -366.57185 -366.57185 Loop time of 31.3749 on 1 procs for 1000 steps with 4000 atoms Performance: 2.754 ns/day, 8.715 hours/ns, 31.873 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.046 | 31.046 | 31.046 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094467 | 0.094467 | 0.094467 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21246 | 0.21246 | 0.21246 | 0.0 | 0.68 Other | | 0.02192 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672398 ave 672398 max 672398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672398 Ave neighs/atom = 168.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.039116781288, Press = -1.45212086526962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13172.481 -13172.481 -13302.377 -13302.377 251.29388 251.29388 67279.935 67279.935 -366.57185 -366.57185 17000 -13171.418 -13171.418 -13302.942 -13302.942 254.44088 254.44088 67259.334 67259.334 -223.73896 -223.73896 Loop time of 30.8234 on 1 procs for 1000 steps with 4000 atoms Performance: 2.803 ns/day, 8.562 hours/ns, 32.443 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.301 | 30.301 | 30.301 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094546 | 0.094546 | 0.094546 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.40544 | 0.40544 | 0.40544 | 0.0 | 1.32 Other | | 0.02198 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671036 ave 671036 max 671036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671036 Ave neighs/atom = 167.759 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.095878100374, Press = -4.62877417824132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13171.418 -13171.418 -13302.942 -13302.942 254.44088 254.44088 67259.334 67259.334 -223.73896 -223.73896 18000 -13171.305 -13171.305 -13303.233 -13303.233 255.22215 255.22215 67171.156 67171.156 785.63986 785.63986 Loop time of 37.8281 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.508 hours/ns, 26.435 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.148 | 37.148 | 37.148 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15421 | 0.15421 | 0.15421 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40356 | 0.40356 | 0.40356 | 0.0 | 1.07 Other | | 0.1221 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671388 ave 671388 max 671388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671388 Ave neighs/atom = 167.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.111616496067, Press = -2.55378678388376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13171.305 -13171.305 -13303.233 -13303.233 255.22215 255.22215 67171.156 67171.156 785.63986 785.63986 19000 -13171.579 -13171.579 -13305.233 -13305.233 258.56395 258.56395 67167.855 67167.855 756.17115 756.17115 Loop time of 37.1741 on 1 procs for 1000 steps with 4000 atoms Performance: 2.324 ns/day, 10.326 hours/ns, 26.900 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.556 | 36.556 | 36.556 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13404 | 0.13404 | 0.13404 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4422 | 0.4422 | 0.4422 | 0.0 | 1.19 Other | | 0.04197 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672800 ave 672800 max 672800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672800 Ave neighs/atom = 168.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.245786927703, Press = -0.494424163622358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13171.579 -13171.579 -13305.233 -13305.233 258.56395 258.56395 67167.855 67167.855 756.17115 756.17115 20000 -13170.415 -13170.415 -13303.385 -13303.385 257.2395 257.2395 67263.384 67263.384 -210.47554 -210.47554 Loop time of 32.1523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.687 ns/day, 8.931 hours/ns, 31.102 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.656 | 31.656 | 31.656 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074002 | 0.074002 | 0.074002 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39983 | 0.39983 | 0.39983 | 0.0 | 1.24 Other | | 0.02192 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672870 ave 672870 max 672870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672870 Ave neighs/atom = 168.218 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.214246483034, Press = -0.646253372086455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13170.415 -13170.415 -13303.385 -13303.385 257.2395 257.2395 67263.384 67263.384 -210.47554 -210.47554 21000 -13175.131 -13175.131 -13306.101 -13306.101 253.37019 253.37019 67263.616 67263.616 -396.01039 -396.01039 Loop time of 34.4352 on 1 procs for 1000 steps with 4000 atoms Performance: 2.509 ns/day, 9.565 hours/ns, 29.040 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.906 | 33.906 | 33.906 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094406 | 0.094406 | 0.094406 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35249 | 0.35249 | 0.35249 | 0.0 | 1.02 Other | | 0.08205 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671396 ave 671396 max 671396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671396 Ave neighs/atom = 167.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.20059092649, Press = -1.72760384218347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13175.131 -13175.131 -13306.101 -13306.101 253.37019 253.37019 67263.616 67263.616 -396.01039 -396.01039 22000 -13169.044 -13169.044 -13300.401 -13300.401 254.11931 254.11931 67254.013 67254.013 41.048649 41.048649 Loop time of 34.2316 on 1 procs for 1000 steps with 4000 atoms Performance: 2.524 ns/day, 9.509 hours/ns, 29.213 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.674 | 33.674 | 33.674 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13354 | 0.13354 | 0.13354 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38176 | 0.38176 | 0.38176 | 0.0 | 1.12 Other | | 0.04211 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671534 ave 671534 max 671534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671534 Ave neighs/atom = 167.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273682372791, Press = -2.03331850665095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13169.044 -13169.044 -13300.401 -13300.401 254.11931 254.11931 67254.013 67254.013 41.048649 41.048649 23000 -13173.329 -13173.329 -13302.86 -13302.86 250.58626 250.58626 67206.39 67206.39 419.41632 419.41632 Loop time of 32.9578 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.155 hours/ns, 30.342 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.403 | 32.403 | 32.403 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1339 | 0.1339 | 0.1339 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39911 | 0.39911 | 0.39911 | 0.0 | 1.21 Other | | 0.02204 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671088 ave 671088 max 671088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671088 Ave neighs/atom = 167.772 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.315618564487, Press = -0.876732974027029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13173.329 -13173.329 -13302.86 -13302.86 250.58626 250.58626 67206.39 67206.39 419.41632 419.41632 24000 -13172.679 -13172.679 -13303.837 -13303.837 253.73426 253.73426 67241.989 67241.989 -6.6088073 -6.6088073 Loop time of 30.6997 on 1 procs for 1000 steps with 4000 atoms Performance: 2.814 ns/day, 8.528 hours/ns, 32.574 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.212 | 30.212 | 30.212 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073336 | 0.073336 | 0.073336 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39267 | 0.39267 | 0.39267 | 0.0 | 1.28 Other | | 0.02186 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672134 ave 672134 max 672134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672134 Ave neighs/atom = 168.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.384622667844, Press = 0.141164903688183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13172.679 -13172.679 -13303.837 -13303.837 253.73426 253.73426 67241.989 67241.989 -6.6088073 -6.6088073 25000 -13174.865 -13174.865 -13305.671 -13305.671 253.05343 253.05343 67356.085 67356.085 -1335.6159 -1335.6159 Loop time of 31.1131 on 1 procs for 1000 steps with 4000 atoms Performance: 2.777 ns/day, 8.643 hours/ns, 32.141 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.513 | 30.513 | 30.513 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13441 | 0.13441 | 0.13441 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42336 | 0.42336 | 0.42336 | 0.0 | 1.36 Other | | 0.04197 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671380 ave 671380 max 671380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671380 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.432498320634, Press = -1.34164404685883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13174.865 -13174.865 -13305.671 -13305.671 253.05343 253.05343 67356.085 67356.085 -1335.6159 -1335.6159 26000 -13170.41 -13170.41 -13304.016 -13304.016 258.47131 258.47131 67252.449 67252.449 -131.15822 -131.15822 Loop time of 29.2345 on 1 procs for 1000 steps with 4000 atoms Performance: 2.955 ns/day, 8.121 hours/ns, 34.206 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.847 | 28.847 | 28.847 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13352 | 0.13352 | 0.13352 | 0.0 | 0.46 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.23183 | 0.23183 | 0.23183 | 0.0 | 0.79 Other | | 0.02175 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669952 ave 669952 max 669952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669952 Ave neighs/atom = 167.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.484449155613, Press = -2.79720908987468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13170.41 -13170.41 -13304.016 -13304.016 258.47131 258.47131 67252.449 67252.449 -131.15822 -131.15822 27000 -13174.109 -13174.109 -13305.455 -13305.455 254.09731 254.09731 67200.662 67200.662 391.90498 391.90498 Loop time of 29.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 2.936 ns/day, 8.174 hours/ns, 33.984 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.958 | 28.958 | 28.958 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13334 | 0.13334 | 0.13334 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31224 | 0.31224 | 0.31224 | 0.0 | 1.06 Other | | 0.02183 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671598 ave 671598 max 671598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671598 Ave neighs/atom = 167.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.512114428977, Press = -1.06493277419011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13174.109 -13174.109 -13305.455 -13305.455 254.09731 254.09731 67200.662 67200.662 391.90498 391.90498 28000 -13173.533 -13173.533 -13303.348 -13303.348 251.13609 251.13609 67247.764 67247.764 -72.805863 -72.805863 Loop time of 28.9292 on 1 procs for 1000 steps with 4000 atoms Performance: 2.987 ns/day, 8.036 hours/ns, 34.567 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.581 | 28.581 | 28.581 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093666 | 0.093666 | 0.093666 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23289 | 0.23289 | 0.23289 | 0.0 | 0.81 Other | | 0.02175 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672450 ave 672450 max 672450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672450 Ave neighs/atom = 168.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.503646586821, Press = -0.82137989807133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13173.533 -13173.533 -13303.348 -13303.348 251.13609 251.13609 67247.764 67247.764 -72.805863 -72.805863 29000 -13178.232 -13178.232 -13306.161 -13306.161 247.48761 247.48761 67273.171 67273.171 -502.91851 -502.91851 Loop time of 25.7533 on 1 procs for 1000 steps with 4000 atoms Performance: 3.355 ns/day, 7.154 hours/ns, 38.830 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.406 | 25.406 | 25.406 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093214 | 0.093214 | 0.093214 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23237 | 0.23237 | 0.23237 | 0.0 | 0.90 Other | | 0.02148 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671742 ave 671742 max 671742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671742 Ave neighs/atom = 167.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.481606393938, Press = -1.14653972309983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13178.232 -13178.232 -13306.161 -13306.161 247.48761 247.48761 67273.171 67273.171 -502.91851 -502.91851 30000 -13170.776 -13170.776 -13301.778 -13301.778 253.43169 253.43169 67289.405 67289.405 -359.28956 -359.28956 Loop time of 25.576 on 1 procs for 1000 steps with 4000 atoms Performance: 3.378 ns/day, 7.104 hours/ns, 39.099 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.166 | 25.166 | 25.166 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073626 | 0.073626 | 0.073626 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31487 | 0.31487 | 0.31487 | 0.0 | 1.23 Other | | 0.02168 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671598 ave 671598 max 671598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671598 Ave neighs/atom = 167.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.420871222386, Press = -1.9344762113417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13170.776 -13170.776 -13301.778 -13301.778 253.43169 253.43169 67289.405 67289.405 -359.28956 -359.28956 31000 -13173.929 -13173.929 -13304.342 -13304.342 252.29271 252.29271 67166.917 67166.917 810.49057 810.49057 Loop time of 25.6904 on 1 procs for 1000 steps with 4000 atoms Performance: 3.363 ns/day, 7.136 hours/ns, 38.925 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.305 | 25.305 | 25.305 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074488 | 0.074488 | 0.074488 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26824 | 0.26824 | 0.26824 | 0.0 | 1.04 Other | | 0.04279 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670692 ave 670692 max 670692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670692 Ave neighs/atom = 167.673 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.363415435309, Press = -1.89722763956043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13173.929 -13173.929 -13304.342 -13304.342 252.29271 252.29271 67166.917 67166.917 810.49057 810.49057 32000 -13170.375 -13170.375 -13301.592 -13301.592 253.84676 253.84676 67171.061 67171.061 900.9942 900.9942 Loop time of 23.4637 on 1 procs for 1000 steps with 4000 atoms Performance: 3.682 ns/day, 6.518 hours/ns, 42.619 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.122 | 23.122 | 23.122 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081889 | 0.081889 | 0.081889 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23724 | 0.23724 | 0.23724 | 0.0 | 1.01 Other | | 0.0222 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672920 ave 672920 max 672920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672920 Ave neighs/atom = 168.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.316848039814, Press = -0.505530032701243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13170.375 -13170.375 -13301.592 -13301.592 253.84676 253.84676 67171.061 67171.061 900.9942 900.9942 33000 -13174.48 -13174.48 -13304.841 -13304.841 252.19166 252.19166 67256.078 67256.078 -273.1239 -273.1239 Loop time of 20.5576 on 1 procs for 1000 steps with 4000 atoms Performance: 4.203 ns/day, 5.710 hours/ns, 48.644 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.22 | 20.22 | 20.22 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083756 | 0.083756 | 0.083756 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23191 | 0.23191 | 0.23191 | 0.0 | 1.13 Other | | 0.02182 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672582 ave 672582 max 672582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672582 Ave neighs/atom = 168.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.294360139043, Press = -0.277282728129943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13174.48 -13174.48 -13304.841 -13304.841 252.19166 252.19166 67256.078 67256.078 -273.1239 -273.1239 34000 -13172.916 -13172.916 -13302.607 -13302.607 250.89657 250.89657 67272.551 67272.551 -369.50682 -369.50682 Loop time of 19.7042 on 1 procs for 1000 steps with 4000 atoms Performance: 4.385 ns/day, 5.473 hours/ns, 50.751 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.417 | 19.417 | 19.417 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073446 | 0.073446 | 0.073446 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19164 | 0.19164 | 0.19164 | 0.0 | 0.97 Other | | 0.02168 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671444 ave 671444 max 671444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671444 Ave neighs/atom = 167.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.258343619012, Press = -1.01127135679176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13172.916 -13172.916 -13302.607 -13302.607 250.89657 250.89657 67272.551 67272.551 -369.50682 -369.50682 35000 -13172.399 -13172.399 -13303.23 -13303.23 253.10203 253.10203 67241.523 67241.523 -45.532038 -45.532038 Loop time of 18.2493 on 1 procs for 1000 steps with 4000 atoms Performance: 4.734 ns/day, 5.069 hours/ns, 54.796 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.961 | 17.961 | 17.961 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053632 | 0.053632 | 0.053632 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19283 | 0.19283 | 0.19283 | 0.0 | 1.06 Other | | 0.04209 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670962 ave 670962 max 670962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670962 Ave neighs/atom = 167.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.198481053691, Press = -1.02676535165394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13172.399 -13172.399 -13303.23 -13303.23 253.10203 253.10203 67241.523 67241.523 -45.532038 -45.532038 36000 -13174.927 -13174.927 -13305.601 -13305.601 252.79716 252.79716 67222.593 67222.593 136.45095 136.45095 Loop time of 18.0678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.347 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.78 | 17.78 | 17.78 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093029 | 0.093029 | 0.093029 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17287 | 0.17287 | 0.17287 | 0.0 | 0.96 Other | | 0.02163 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671962 ave 671962 max 671962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671962 Ave neighs/atom = 167.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177860362611, Press = -0.729913608004987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13174.927 -13174.927 -13305.601 -13305.601 252.79716 252.79716 67222.593 67222.593 136.45095 136.45095 37000 -13165.554 -13165.554 -13299.332 -13299.332 258.80309 258.80309 67319.623 67319.623 -671.54516 -671.54516 Loop time of 18.6823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.625 ns/day, 5.190 hours/ns, 53.526 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.334 | 18.334 | 18.334 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0737 | 0.0737 | 0.0737 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23251 | 0.23251 | 0.23251 | 0.0 | 1.24 Other | | 0.0421 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672278 ave 672278 max 672278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672278 Ave neighs/atom = 168.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194284342873, Press = -0.528397421124522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13165.554 -13165.554 -13299.332 -13299.332 258.80309 258.80309 67319.623 67319.623 -671.54516 -671.54516 38000 -13173.271 -13173.271 -13303.824 -13303.824 252.56502 252.56502 67279.388 67279.388 -461.7783 -461.7783 Loop time of 18.3399 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.094 hours/ns, 54.526 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.094 | 18.094 | 18.094 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052974 | 0.052974 | 0.052974 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1711 | 0.1711 | 0.1711 | 0.0 | 0.93 Other | | 0.02157 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670310 ave 670310 max 670310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670310 Ave neighs/atom = 167.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.213133834008, Press = -1.44846721559884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13173.271 -13173.271 -13303.824 -13303.824 252.56502 252.56502 67279.388 67279.388 -461.7783 -461.7783 39000 -13166.961 -13166.961 -13301.787 -13301.787 260.82925 260.82925 67217.412 67217.412 350.65017 350.65017 Loop time of 22.2968 on 1 procs for 1000 steps with 4000 atoms Performance: 3.875 ns/day, 6.194 hours/ns, 44.849 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.851 | 21.851 | 21.851 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13042 | 0.13042 | 0.13042 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29357 | 0.29357 | 0.29357 | 0.0 | 1.32 Other | | 0.02187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671518 ave 671518 max 671518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671518 Ave neighs/atom = 167.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.232468330634, Press = -1.25991620102019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13166.961 -13166.961 -13301.787 -13301.787 260.82925 260.82925 67217.412 67217.412 350.65017 350.65017 40000 -13173.999 -13173.999 -13304.844 -13304.844 253.12881 253.12881 67112.023 67112.023 1348.4828 1348.4828 Loop time of 23.5052 on 1 procs for 1000 steps with 4000 atoms Performance: 3.676 ns/day, 6.529 hours/ns, 42.544 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.135 | 23.135 | 23.135 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073899 | 0.073899 | 0.073899 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25462 | 0.25462 | 0.25462 | 0.0 | 1.08 Other | | 0.04191 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671940 ave 671940 max 671940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671940 Ave neighs/atom = 167.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.26508854103, Press = 0.30156036748837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13173.999 -13173.999 -13304.844 -13304.844 253.12881 253.12881 67112.023 67112.023 1348.4828 1348.4828 41000 -13168.293 -13168.293 -13302.261 -13302.261 259.16993 259.16993 67279.346 67279.346 -346.12238 -346.12238 Loop time of 24.5105 on 1 procs for 1000 steps with 4000 atoms Performance: 3.525 ns/day, 6.808 hours/ns, 40.799 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.143 | 24.143 | 24.143 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053088 | 0.053088 | 0.053088 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29237 | 0.29237 | 0.29237 | 0.0 | 1.19 Other | | 0.02183 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673778 ave 673778 max 673778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673778 Ave neighs/atom = 168.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.284881138801, Press = 0.210626322513803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13168.293 -13168.293 -13302.261 -13302.261 259.16993 259.16993 67279.346 67279.346 -346.12238 -346.12238 42000 -13174.616 -13174.616 -13305.756 -13305.756 253.69937 253.69937 67299.55 67299.55 -802.13248 -802.13248 Loop time of 20.6754 on 1 procs for 1000 steps with 4000 atoms Performance: 4.179 ns/day, 5.743 hours/ns, 48.367 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.429 | 20.429 | 20.429 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052917 | 0.052917 | 0.052917 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17124 | 0.17124 | 0.17124 | 0.0 | 0.83 Other | | 0.02194 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671160 ave 671160 max 671160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671160 Ave neighs/atom = 167.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.313673618438, Press = -0.76156438839088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13174.616 -13174.616 -13305.756 -13305.756 253.69937 253.69937 67299.55 67299.55 -802.13248 -802.13248 43000 -13168.279 -13168.279 -13301.367 -13301.367 257.4663 257.4663 67262.698 67262.698 -126.88254 -126.88254 Loop time of 23.0107 on 1 procs for 1000 steps with 4000 atoms Performance: 3.755 ns/day, 6.392 hours/ns, 43.458 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.634 | 22.634 | 22.634 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083589 | 0.083589 | 0.083589 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2516 | 0.2516 | 0.2516 | 0.0 | 1.09 Other | | 0.04171 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671244 ave 671244 max 671244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671244 Ave neighs/atom = 167.811 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.328617091638, Press = -1.19835568448798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13168.279 -13168.279 -13301.367 -13301.367 257.4663 257.4663 67262.698 67262.698 -126.88254 -126.88254 44000 -13173.939 -13173.939 -13305.25 -13305.25 254.03095 254.03095 67186.396 67186.396 546.34159 546.34159 Loop time of 21.0679 on 1 procs for 1000 steps with 4000 atoms Performance: 4.101 ns/day, 5.852 hours/ns, 47.466 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.719 | 20.719 | 20.719 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094245 | 0.094245 | 0.094245 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19223 | 0.19223 | 0.19223 | 0.0 | 0.91 Other | | 0.06195 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671058 ave 671058 max 671058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671058 Ave neighs/atom = 167.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.355923899587, Press = -0.520350076491474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13173.939 -13173.939 -13305.25 -13305.25 254.03095 254.03095 67186.396 67186.396 546.34159 546.34159 45000 -13173.026 -13173.026 -13304.587 -13304.587 254.51397 254.51397 67264.605 67264.605 -379.9624 -379.9624 Loop time of 23.5514 on 1 procs for 1000 steps with 4000 atoms Performance: 3.669 ns/day, 6.542 hours/ns, 42.460 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.132 | 23.132 | 23.132 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093837 | 0.093837 | 0.093837 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28244 | 0.28244 | 0.28244 | 0.0 | 1.20 Other | | 0.04285 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672296 ave 672296 max 672296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672296 Ave neighs/atom = 168.074 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.365231745096, Press = 0.340217304382283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13173.026 -13173.026 -13304.587 -13304.587 254.51397 254.51397 67264.605 67264.605 -379.9624 -379.9624 46000 -13175.18 -13175.18 -13303.961 -13303.961 249.1343 249.1343 67384.916 67384.916 -1676.6942 -1676.6942 Loop time of 23.6884 on 1 procs for 1000 steps with 4000 atoms Performance: 3.647 ns/day, 6.580 hours/ns, 42.215 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.323 | 23.323 | 23.323 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073694 | 0.073694 | 0.073694 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24943 | 0.24943 | 0.24943 | 0.0 | 1.05 Other | | 0.04176 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671534 ave 671534 max 671534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671534 Ave neighs/atom = 167.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.299758211251, Press = -0.785436711834482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13175.18 -13175.18 -13303.961 -13303.961 249.1343 249.1343 67384.916 67384.916 -1676.6942 -1676.6942 47000 -13172.494 -13172.494 -13301.956 -13301.956 250.45315 250.45315 67249.571 67249.571 -25.568142 -25.568142 Loop time of 20.1939 on 1 procs for 1000 steps with 4000 atoms Performance: 4.279 ns/day, 5.609 hours/ns, 49.520 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.927 | 19.927 | 19.927 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053422 | 0.053422 | 0.053422 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19219 | 0.19219 | 0.19219 | 0.0 | 0.95 Other | | 0.0217 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669360 ave 669360 max 669360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669360 Ave neighs/atom = 167.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.287390103795, Press = -1.10192055781987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13172.494 -13172.494 -13301.956 -13301.956 250.45315 250.45315 67249.571 67249.571 -25.568142 -25.568142 48000 -13174.133 -13174.133 -13304.714 -13304.714 252.61825 252.61825 67196.051 67196.051 407.56289 407.56289 Loop time of 19.0683 on 1 procs for 1000 steps with 4000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.443 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.76 | 18.76 | 18.76 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073787 | 0.073787 | 0.073787 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21202 | 0.21202 | 0.21202 | 0.0 | 1.11 Other | | 0.02199 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671494 ave 671494 max 671494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671494 Ave neighs/atom = 167.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.289285761992, Press = -0.582547060628808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13174.133 -13174.133 -13304.714 -13304.714 252.61825 252.61825 67196.051 67196.051 407.56289 407.56289 49000 -13168.421 -13168.421 -13299.539 -13299.539 253.65667 253.65667 67255.659 67255.659 11.318592 11.318592 Loop time of 26.7616 on 1 procs for 1000 steps with 4000 atoms Performance: 3.229 ns/day, 7.434 hours/ns, 37.367 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.377 | 26.377 | 26.377 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13272 | 0.13272 | 0.13272 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21073 | 0.21073 | 0.21073 | 0.0 | 0.79 Other | | 0.0416 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672642 ave 672642 max 672642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672642 Ave neighs/atom = 168.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.317261798028, Press = -0.294714055361126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13168.421 -13168.421 -13299.539 -13299.539 253.65667 253.65667 67255.659 67255.659 11.318592 11.318592 50000 -13171.061 -13171.061 -13304.119 -13304.119 257.40854 257.40854 67323.04 67323.04 -886.27284 -886.27284 Loop time of 25.7887 on 1 procs for 1000 steps with 4000 atoms Performance: 3.350 ns/day, 7.164 hours/ns, 38.777 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.401 | 25.401 | 25.401 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13316 | 0.13316 | 0.13316 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23298 | 0.23298 | 0.23298 | 0.0 | 0.90 Other | | 0.02156 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670852 ave 670852 max 670852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670852 Ave neighs/atom = 167.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.311751340836, Press = -0.282988761559202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13171.061 -13171.061 -13304.119 -13304.119 257.40854 257.40854 67323.04 67323.04 -886.27284 -886.27284 51000 -13177.525 -13177.525 -13307.449 -13307.449 251.34771 251.34771 67288.334 67288.334 -704.03818 -704.03818 Loop time of 24.6459 on 1 procs for 1000 steps with 4000 atoms Performance: 3.506 ns/day, 6.846 hours/ns, 40.575 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.325 | 24.325 | 24.325 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084121 | 0.084121 | 0.084121 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21573 | 0.21573 | 0.21573 | 0.0 | 0.88 Other | | 0.02136 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670540 ave 670540 max 670540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670540 Ave neighs/atom = 167.635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.28440822756, Press = -1.32516261756801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13177.525 -13177.525 -13307.449 -13307.449 251.34771 251.34771 67288.334 67288.334 -704.03818 -704.03818 52000 -13170.589 -13170.589 -13303.185 -13303.185 256.5158 256.5158 67182.587 67182.587 686.16429 686.16429 Loop time of 20.1906 on 1 procs for 1000 steps with 4000 atoms Performance: 4.279 ns/day, 5.608 hours/ns, 49.528 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.844 | 19.844 | 19.844 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073626 | 0.073626 | 0.073626 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25113 | 0.25113 | 0.25113 | 0.0 | 1.24 Other | | 0.02139 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671472 ave 671472 max 671472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671472 Ave neighs/atom = 167.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.263558341833, Press = -1.07331857272123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13170.589 -13170.589 -13303.185 -13303.185 256.5158 256.5158 67182.587 67182.587 686.16429 686.16429 53000 -13173.787 -13173.787 -13302.745 -13302.745 249.47899 249.47899 67157.932 67157.932 879.9921 879.9921 Loop time of 21.8979 on 1 procs for 1000 steps with 4000 atoms Performance: 3.946 ns/day, 6.083 hours/ns, 45.666 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.509 | 21.509 | 21.509 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052817 | 0.052817 | 0.052817 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2943 | 0.2943 | 0.2943 | 0.0 | 1.34 Other | | 0.04149 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672540 ave 672540 max 672540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672540 Ave neighs/atom = 168.135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.228237107806, Press = -0.241365590280636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13173.787 -13173.787 -13302.745 -13302.745 249.47899 249.47899 67157.932 67157.932 879.9921 879.9921 54000 -13172.434 -13172.434 -13305.714 -13305.714 257.84079 257.84079 67241.515 67241.515 -50.736857 -50.736857 Loop time of 23.9278 on 1 procs for 1000 steps with 4000 atoms Performance: 3.611 ns/day, 6.647 hours/ns, 41.792 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.531 | 23.531 | 23.531 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10401 | 0.10401 | 0.10401 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27089 | 0.27089 | 0.27089 | 0.0 | 1.13 Other | | 0.02161 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672952 ave 672952 max 672952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672952 Ave neighs/atom = 168.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67241.95517155 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0