# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.164849452674389*${_u_distance} variable latticeconst_converted equal 3.164849452674389*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16484945267439 Lattice spacing in x,y,z = 3.16485 3.16485 3.16485 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.6485 31.6485 31.6485) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000308037 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31699.9931408946 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9931408946/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9931408946/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9931408946/(1*1*${_u_distance}) variable V0_metal equal 31699.9931408946/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31699.9931408946*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31699.9931408946 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8925 ghost atom cutoff = 9.8925 binsize = 4.94625, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.8925 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17449.409 -17449.409 -17519.988 -17519.988 273.15 273.15 31699.993 31699.993 2378.1544 2378.1544 1000 -17378.307 -17378.307 -17447.223 -17447.223 266.711 266.711 31800.201 31800.201 485.44087 485.44087 Loop time of 29.7231 on 1 procs for 1000 steps with 2000 atoms Performance: 2.907 ns/day, 8.256 hours/ns, 33.644 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.404 | 29.404 | 29.404 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063131 | 0.063131 | 0.063131 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24237 | 0.24237 | 0.24237 | 0.0 | 0.82 Other | | 0.01364 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17378.307 -17378.307 -17447.223 -17447.223 266.711 266.711 31800.201 31800.201 485.44087 485.44087 2000 -17376.77 -17376.77 -17444.248 -17444.248 261.14547 261.14547 31773.575 31773.575 3012.0201 3012.0201 Loop time of 35.8221 on 1 procs for 1000 steps with 2000 atoms Performance: 2.412 ns/day, 9.951 hours/ns, 27.916 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.4 | 35.4 | 35.4 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10258 | 0.10258 | 0.10258 | 0.0 | 0.29 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.2858 | 0.2858 | 0.2858 | 0.0 | 0.80 Other | | 0.03334 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516816 ave 516816 max 516816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516816 Ave neighs/atom = 258.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17376.77 -17376.77 -17444.248 -17444.248 261.14547 261.14547 31773.575 31773.575 3012.0201 3012.0201 3000 -17380.528 -17380.528 -17452.285 -17452.285 277.70584 277.70584 31789.246 31789.246 684.31641 684.31641 Loop time of 35.0266 on 1 procs for 1000 steps with 2000 atoms Performance: 2.467 ns/day, 9.730 hours/ns, 28.550 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.665 | 34.665 | 34.665 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16324 | 0.16324 | 0.16324 | 0.0 | 0.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16523 | 0.16523 | 0.16523 | 0.0 | 0.47 Other | | 0.03326 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516998 ave 516998 max 516998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516998 Ave neighs/atom = 258.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17380.528 -17380.528 -17452.285 -17452.285 277.70584 277.70584 31789.246 31789.246 684.31641 684.31641 4000 -17376.584 -17376.584 -17450.023 -17450.023 284.21494 284.21494 31786.961 31786.961 1302.4274 1302.4274 Loop time of 34.4832 on 1 procs for 1000 steps with 2000 atoms Performance: 2.506 ns/day, 9.579 hours/ns, 29.000 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.062 | 34.062 | 34.062 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16243 | 0.16243 | 0.16243 | 0.0 | 0.47 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.24585 | 0.24585 | 0.24585 | 0.0 | 0.71 Other | | 0.01331 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516854 ave 516854 max 516854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516854 Ave neighs/atom = 258.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17376.584 -17376.584 -17450.023 -17450.023 284.21494 284.21494 31786.961 31786.961 1302.4274 1302.4274 5000 -17378.865 -17378.865 -17445.486 -17445.486 257.83156 257.83156 31804.765 31804.765 24.607178 24.607178 Loop time of 36.2921 on 1 procs for 1000 steps with 2000 atoms Performance: 2.381 ns/day, 10.081 hours/ns, 27.554 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.918 | 35.918 | 35.918 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20702 | 0.20702 | 0.20702 | 0.0 | 0.57 Other | | 0.03348 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517034 ave 517034 max 517034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517034 Ave neighs/atom = 258.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 270.790880220965, Press = 159.877892961511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17378.865 -17378.865 -17445.486 -17445.486 257.83156 257.83156 31804.765 31804.765 24.607178 24.607178 6000 -17376.525 -17376.525 -17444.854 -17444.854 264.43839 264.43839 31826.143 31826.143 -1970.0036 -1970.0036 Loop time of 35.9136 on 1 procs for 1000 steps with 2000 atoms Performance: 2.406 ns/day, 9.976 hours/ns, 27.845 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.608 | 35.608 | 35.608 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042442 | 0.042442 | 0.042442 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24979 | 0.24979 | 0.24979 | 0.0 | 0.70 Other | | 0.01347 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516758 ave 516758 max 516758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516758 Ave neighs/atom = 258.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.052107093103, Press = 84.1485526440905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17376.525 -17376.525 -17444.854 -17444.854 264.43839 264.43839 31826.143 31826.143 -1970.0036 -1970.0036 7000 -17377.7 -17377.7 -17448.914 -17448.914 275.60769 275.60769 31803.335 31803.335 -7.6247788 -7.6247788 Loop time of 34.1239 on 1 procs for 1000 steps with 2000 atoms Performance: 2.532 ns/day, 9.479 hours/ns, 29.305 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.738 | 33.738 | 33.738 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1427 | 0.1427 | 0.1427 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2093 | 0.2093 | 0.2093 | 0.0 | 0.61 Other | | 0.03351 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516744 ave 516744 max 516744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516744 Ave neighs/atom = 258.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.556077453353, Press = 31.3227613197328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17377.7 -17377.7 -17448.914 -17448.914 275.60769 275.60769 31803.335 31803.335 -7.6247788 -7.6247788 8000 -17374.949 -17374.949 -17445.106 -17445.106 271.51385 271.51385 31779.832 31779.832 2438.4667 2438.4667 Loop time of 34.4385 on 1 procs for 1000 steps with 2000 atoms Performance: 2.509 ns/day, 9.566 hours/ns, 29.037 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.072 | 34.072 | 34.072 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12297 | 0.12297 | 0.12297 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20985 | 0.20985 | 0.20985 | 0.0 | 0.61 Other | | 0.03364 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516832 ave 516832 max 516832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516832 Ave neighs/atom = 258.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.139341923645, Press = 29.1301084598395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17374.949 -17374.949 -17445.106 -17445.106 271.51385 271.51385 31779.832 31779.832 2438.4667 2438.4667 9000 -17379.406 -17379.406 -17447.941 -17447.941 265.23626 265.23626 31798.377 31798.377 303.53118 303.53118 Loop time of 31.9797 on 1 procs for 1000 steps with 2000 atoms Performance: 2.702 ns/day, 8.883 hours/ns, 31.270 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.526 | 31.526 | 31.526 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083003 | 0.083003 | 0.083003 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25055 | 0.25055 | 0.25055 | 0.0 | 0.78 Other | | 0.1202 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517068 ave 517068 max 517068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517068 Ave neighs/atom = 258.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.888029706264, Press = 4.80573366448978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17379.406 -17379.406 -17447.941 -17447.941 265.23626 265.23626 31798.377 31798.377 303.53118 303.53118 10000 -17378.87 -17378.87 -17450.511 -17450.511 277.25737 277.25737 31777.996 31777.996 2057.0948 2057.0948 Loop time of 29.1052 on 1 procs for 1000 steps with 2000 atoms Performance: 2.969 ns/day, 8.085 hours/ns, 34.358 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.759 | 28.759 | 28.759 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082784 | 0.082784 | 0.082784 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22975 | 0.22975 | 0.22975 | 0.0 | 0.79 Other | | 0.03354 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516928 ave 516928 max 516928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516928 Ave neighs/atom = 258.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.047747205299, Press = 13.6712362859069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17378.87 -17378.87 -17450.511 -17450.511 277.25737 277.25737 31777.996 31777.996 2057.0948 2057.0948 11000 -17377.627 -17377.627 -17447.31 -17447.31 269.67736 269.67736 31822.015 31822.015 -1706.8486 -1706.8486 Loop time of 29.6631 on 1 procs for 1000 steps with 2000 atoms Performance: 2.913 ns/day, 8.240 hours/ns, 33.712 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.444 | 29.444 | 29.444 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042536 | 0.042536 | 0.042536 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 0.55 Other | | 0.01341 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517060 ave 517060 max 517060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517060 Ave neighs/atom = 258.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.641439575403, Press = 6.87807106651571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17377.627 -17377.627 -17447.31 -17447.31 269.67736 269.67736 31822.015 31822.015 -1706.8486 -1706.8486 12000 -17377.102 -17377.102 -17448.593 -17448.593 276.67669 276.67669 31838.133 31838.133 -3345.8394 -3345.8394 Loop time of 28.9456 on 1 procs for 1000 steps with 2000 atoms Performance: 2.985 ns/day, 8.040 hours/ns, 34.548 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.518 | 28.518 | 28.518 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.42 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.23124 | 0.23124 | 0.23124 | 0.0 | 0.80 Other | | 0.07391 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516742 ave 516742 max 516742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516742 Ave neighs/atom = 258.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.6561114346, Press = 11.041755694711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17377.102 -17377.102 -17448.593 -17448.593 276.67669 276.67669 31838.133 31838.133 -3345.8394 -3345.8394 13000 -17377.939 -17377.939 -17452.564 -17452.564 288.80591 288.80591 31802.477 31802.477 -387.41877 -387.41877 Loop time of 28.0237 on 1 procs for 1000 steps with 2000 atoms Performance: 3.083 ns/day, 7.784 hours/ns, 35.684 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.816 | 27.816 | 27.816 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062271 | 0.062271 | 0.062271 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13177 | 0.13177 | 0.13177 | 0.0 | 0.47 Other | | 0.01347 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516740 ave 516740 max 516740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516740 Ave neighs/atom = 258.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.466452056511, Press = 2.38257588220079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17377.939 -17377.939 -17452.564 -17452.564 288.80591 288.80591 31802.477 31802.477 -387.41877 -387.41877 14000 -17380.246 -17380.246 -17448.387 -17448.387 263.71599 263.71599 31816.682 31816.682 -1370.3776 -1370.3776 Loop time of 27.3597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.158 ns/day, 7.600 hours/ns, 36.550 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.132 | 27.132 | 27.132 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042254 | 0.042254 | 0.042254 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17152 | 0.17152 | 0.17152 | 0.0 | 0.63 Other | | 0.01349 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516700 ave 516700 max 516700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516700 Ave neighs/atom = 258.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.60402975147, Press = 5.54297857999155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17380.246 -17380.246 -17448.387 -17448.387 263.71599 263.71599 31816.682 31816.682 -1370.3776 -1370.3776 15000 -17376.891 -17376.891 -17447.8 -17447.8 274.42408 274.42408 31809.796 31809.796 -697.47946 -697.47946 Loop time of 27.1402 on 1 procs for 1000 steps with 2000 atoms Performance: 3.183 ns/day, 7.539 hours/ns, 36.846 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.863 | 26.863 | 26.863 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.45 Other | | 0.05368 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516730 ave 516730 max 516730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516730 Ave neighs/atom = 258.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.414497133794, Press = 5.06514796843949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17376.891 -17376.891 -17447.8 -17447.8 274.42408 274.42408 31809.796 31809.796 -697.47946 -697.47946 16000 -17382.337 -17382.337 -17446.543 -17446.543 248.48513 248.48513 31813.769 31813.769 -1237.6899 -1237.6899 Loop time of 27.2251 on 1 procs for 1000 steps with 2000 atoms Performance: 3.174 ns/day, 7.563 hours/ns, 36.731 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.859 | 26.859 | 26.859 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19095 | 0.19095 | 0.19095 | 0.0 | 0.70 Other | | 0.05336 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516844 ave 516844 max 516844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516844 Ave neighs/atom = 258.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.456664246788, Press = 2.91626656064742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17382.337 -17382.337 -17446.543 -17446.543 248.48513 248.48513 31813.769 31813.769 -1237.6899 -1237.6899 17000 -17376.664 -17376.664 -17448.453 -17448.453 277.83286 277.83286 31820.238 31820.238 -1766.916 -1766.916 Loop time of 26.3164 on 1 procs for 1000 steps with 2000 atoms Performance: 3.283 ns/day, 7.310 hours/ns, 37.999 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.949 | 25.949 | 25.949 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082546 | 0.082546 | 0.082546 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25124 | 0.25124 | 0.25124 | 0.0 | 0.95 Other | | 0.03353 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516930 ave 516930 max 516930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516930 Ave neighs/atom = 258.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.295566540975, Press = 6.39776624750738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17376.664 -17376.664 -17448.453 -17448.453 277.83286 277.83286 31820.238 31820.238 -1766.916 -1766.916 18000 -17378.436 -17378.436 -17448.823 -17448.823 272.40621 272.40621 31790.611 31790.611 930.61196 930.61196 Loop time of 24.0509 on 1 procs for 1000 steps with 2000 atoms Performance: 3.592 ns/day, 6.681 hours/ns, 41.578 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.783 | 23.783 | 23.783 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062532 | 0.062532 | 0.062532 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19244 | 0.19244 | 0.19244 | 0.0 | 0.80 Other | | 0.01334 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516844 ave 516844 max 516844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516844 Ave neighs/atom = 258.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.241762200566, Press = 9.44113169049343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17378.436 -17378.436 -17448.823 -17448.823 272.40621 272.40621 31790.611 31790.611 930.61196 930.61196 19000 -17376.613 -17376.613 -17449.488 -17449.488 282.03282 282.03282 31766.323 31766.323 3300.1892 3300.1892 Loop time of 21.4775 on 1 procs for 1000 steps with 2000 atoms Performance: 4.023 ns/day, 5.966 hours/ns, 46.560 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.193 | 21.193 | 21.193 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081919 | 0.081919 | 0.081919 | 0.0 | 0.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16956 | 0.16956 | 0.16956 | 0.0 | 0.79 Other | | 0.03334 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516890 ave 516890 max 516890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516890 Ave neighs/atom = 258.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.291580613589, Press = 6.47073409758555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17376.613 -17376.613 -17449.488 -17449.488 282.03282 282.03282 31766.323 31766.323 3300.1892 3300.1892 20000 -17375.582 -17375.582 -17447.066 -17447.066 276.65191 276.65191 31770.439 31770.439 3174.6738 3174.6738 Loop time of 23.6572 on 1 procs for 1000 steps with 2000 atoms Performance: 3.652 ns/day, 6.571 hours/ns, 42.270 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.289 | 23.289 | 23.289 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062125 | 0.062125 | 0.062125 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27258 | 0.27258 | 0.27258 | 0.0 | 1.15 Other | | 0.03353 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517028 ave 517028 max 517028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517028 Ave neighs/atom = 258.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.499060945512, Press = 2.86163529041807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17375.582 -17375.582 -17447.066 -17447.066 276.65191 276.65191 31770.439 31770.439 3174.6738 3174.6738 21000 -17379.732 -17379.732 -17449.364 -17449.364 269.48189 269.48189 31768.377 31768.377 2946.6167 2946.6167 Loop time of 22.314 on 1 procs for 1000 steps with 2000 atoms Performance: 3.872 ns/day, 6.198 hours/ns, 44.815 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.887 | 21.887 | 21.887 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.142 | 0.142 | 0.142 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25157 | 0.25157 | 0.25157 | 0.0 | 1.13 Other | | 0.03335 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516908 ave 516908 max 516908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516908 Ave neighs/atom = 258.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.629651133985, Press = 2.99804315628862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17379.732 -17379.732 -17449.364 -17449.364 269.48189 269.48189 31768.377 31768.377 2946.6167 2946.6167 22000 -17377.583 -17377.583 -17448.166 -17448.166 273.16512 273.16512 31813.222 31813.222 -1237.9152 -1237.9152 Loop time of 24.9806 on 1 procs for 1000 steps with 2000 atoms Performance: 3.459 ns/day, 6.939 hours/ns, 40.031 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.662 | 24.662 | 24.662 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16813 | 0.16813 | 0.16813 | 0.0 | 0.67 Other | | 0.02824 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517032 ave 517032 max 517032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517032 Ave neighs/atom = 258.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.648651686168, Press = -0.395783681597873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17377.583 -17377.583 -17448.166 -17448.166 273.16512 273.16512 31813.222 31813.222 -1237.9152 -1237.9152 23000 -17375.912 -17375.912 -17447.556 -17447.556 277.26895 277.26895 31824.143 31824.143 -2021.3288 -2021.3288 Loop time of 24.951 on 1 procs for 1000 steps with 2000 atoms Performance: 3.463 ns/day, 6.931 hours/ns, 40.078 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.644 | 24.644 | 24.644 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041221 | 0.041221 | 0.041221 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21188 | 0.21188 | 0.21188 | 0.0 | 0.85 Other | | 0.05353 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516958 ave 516958 max 516958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516958 Ave neighs/atom = 258.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.696262566947, Press = 3.31084782517044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17375.912 -17375.912 -17447.556 -17447.556 277.26895 277.26895 31824.143 31824.143 -2021.3288 -2021.3288 24000 -17381.696 -17381.696 -17450.455 -17450.455 266.10632 266.10632 31808.953 31808.953 -953.2232 -953.2232 Loop time of 23.749 on 1 procs for 1000 steps with 2000 atoms Performance: 3.638 ns/day, 6.597 hours/ns, 42.107 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.543 | 23.543 | 23.543 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081217 | 0.081217 | 0.081217 | 0.0 | 0.34 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11178 | 0.11178 | 0.11178 | 0.0 | 0.47 Other | | 0.01333 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516866 ave 516866 max 516866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516866 Ave neighs/atom = 258.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.730556805187, Press = 3.88929253906065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17381.696 -17381.696 -17450.455 -17450.455 266.10632 266.10632 31808.953 31808.953 -953.2232 -953.2232 25000 -17377.012 -17377.012 -17450.151 -17450.151 283.05902 283.05902 31790.329 31790.329 1033.0765 1033.0765 Loop time of 24.4134 on 1 procs for 1000 steps with 2000 atoms Performance: 3.539 ns/day, 6.782 hours/ns, 40.961 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.169 | 24.169 | 24.169 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061147 | 0.061147 | 0.061147 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17019 | 0.17019 | 0.17019 | 0.0 | 0.70 Other | | 0.01312 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516862 ave 516862 max 516862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516862 Ave neighs/atom = 258.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.704230867408, Press = 4.07237381410464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17377.012 -17377.012 -17450.151 -17450.151 283.05902 283.05902 31790.329 31790.329 1033.0765 1033.0765 26000 -17380.495 -17380.495 -17452.978 -17452.978 280.51667 280.51667 31800.538 31800.538 -409.47514 -409.47514 Loop time of 21.4034 on 1 procs for 1000 steps with 2000 atoms Performance: 4.037 ns/day, 5.945 hours/ns, 46.722 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.18 | 21.18 | 21.18 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041258 | 0.041258 | 0.041258 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.69 Other | | 0.03317 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516880 ave 516880 max 516880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516880 Ave neighs/atom = 258.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.633748056185, Press = 0.361157559383489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17380.495 -17380.495 -17452.978 -17452.978 280.51667 280.51667 31800.538 31800.538 -409.47514 -409.47514 27000 -17377.92 -17377.92 -17444.865 -17444.865 259.08427 259.08427 31843.414 31843.414 -3726.6975 -3726.6975 Loop time of 26.1242 on 1 procs for 1000 steps with 2000 atoms Performance: 3.307 ns/day, 7.257 hours/ns, 38.279 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.761 | 25.761 | 25.761 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091582 | 0.091582 | 0.091582 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.22204 | 0.22204 | 0.22204 | 0.0 | 0.85 Other | | 0.05004 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516816 ave 516816 max 516816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516816 Ave neighs/atom = 258.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.686532430059, Press = 3.02485166509894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17377.92 -17377.92 -17444.865 -17444.865 259.08427 259.08427 31843.414 31843.414 -3726.6975 -3726.6975 28000 -17378.248 -17378.248 -17447.755 -17447.755 269.00037 269.00037 31778.497 31778.497 2110.5083 2110.5083 Loop time of 28.5148 on 1 procs for 1000 steps with 2000 atoms Performance: 3.030 ns/day, 7.921 hours/ns, 35.070 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.047 | 28.047 | 28.047 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18121 | 0.18121 | 0.18121 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26286 | 0.26286 | 0.26286 | 0.0 | 0.92 Other | | 0.02334 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516856 ave 516856 max 516856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516856 Ave neighs/atom = 258.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.692150017018, Press = 3.6917288679555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17378.248 -17378.248 -17447.755 -17447.755 269.00037 269.00037 31778.497 31778.497 2110.5083 2110.5083 29000 -17378.502 -17378.502 -17449.929 -17449.929 276.42841 276.42841 31798.988 31798.988 57.460382 57.460382 Loop time of 28.4309 on 1 procs for 1000 steps with 2000 atoms Performance: 3.039 ns/day, 7.897 hours/ns, 35.173 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.164 | 28.164 | 28.164 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1317 | 0.1317 | 0.1317 | 0.0 | 0.46 Other | | 0.01359 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517110 ave 517110 max 517110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517110 Ave neighs/atom = 258.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.722198595983, Press = 0.809034488607037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17378.502 -17378.502 -17449.929 -17449.929 276.42841 276.42841 31798.988 31798.988 57.460382 57.460382 30000 -17378.05 -17378.05 -17447.653 -17447.653 269.37363 269.37363 31831.649 31831.649 -2777.6659 -2777.6659 Loop time of 29.1677 on 1 procs for 1000 steps with 2000 atoms Performance: 2.962 ns/day, 8.102 hours/ns, 34.284 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.941 | 28.941 | 28.941 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04148 | 0.04148 | 0.04148 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17133 | 0.17133 | 0.17133 | 0.0 | 0.59 Other | | 0.01341 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516848 ave 516848 max 516848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516848 Ave neighs/atom = 258.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.713295689073, Press = 2.82626897624137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17378.05 -17378.05 -17447.653 -17447.653 269.37363 269.37363 31831.649 31831.649 -2777.6659 -2777.6659 31000 -17373.296 -17373.296 -17446.031 -17446.031 281.4894 281.4894 31818.776 31818.776 -1190.1698 -1190.1698 Loop time of 33.1119 on 1 procs for 1000 steps with 2000 atoms Performance: 2.609 ns/day, 9.198 hours/ns, 30.201 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.694 | 32.694 | 32.694 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28241 | 0.28241 | 0.28241 | 0.0 | 0.85 Other | | 0.01338 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516808 ave 516808 max 516808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516808 Ave neighs/atom = 258.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.859942576568, Press = 2.6480834231625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17373.296 -17373.296 -17446.031 -17446.031 281.4894 281.4894 31818.776 31818.776 -1190.1698 -1190.1698 32000 -17379.102 -17379.102 -17451.225 -17451.225 279.12562 279.12562 31780.446 31780.446 1760.8444 1760.8444 Loop time of 34.0564 on 1 procs for 1000 steps with 2000 atoms Performance: 2.537 ns/day, 9.460 hours/ns, 29.363 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.551 | 33.551 | 33.551 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14194 | 0.14194 | 0.14194 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27009 | 0.27009 | 0.27009 | 0.0 | 0.79 Other | | 0.09345 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516768 ave 516768 max 516768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516768 Ave neighs/atom = 258.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890289252602, Press = 2.51725090494046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17379.102 -17379.102 -17451.225 -17451.225 279.12562 279.12562 31780.446 31780.446 1760.8444 1760.8444 33000 -17376.079 -17376.079 -17445.834 -17445.834 269.96189 269.96189 31800.3 31800.3 247.96647 247.96647 Loop time of 31.3186 on 1 procs for 1000 steps with 2000 atoms Performance: 2.759 ns/day, 8.700 hours/ns, 31.930 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.044 | 31.044 | 31.044 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081375 | 0.081375 | 0.081375 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16008 | 0.16008 | 0.16008 | 0.0 | 0.51 Other | | 0.03332 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516764 ave 516764 max 516764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516764 Ave neighs/atom = 258.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.860188293348, Press = 1.41906888575329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17376.079 -17376.079 -17445.834 -17445.834 269.96189 269.96189 31800.3 31800.3 247.96647 247.96647 34000 -17379.374 -17379.374 -17451.34 -17451.34 278.51591 278.51591 31799.477 31799.477 -152.17116 -152.17116 Loop time of 32.1743 on 1 procs for 1000 steps with 2000 atoms Performance: 2.685 ns/day, 8.937 hours/ns, 31.081 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.849 | 31.849 | 31.849 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14166 | 0.14166 | 0.14166 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.47 Other | | 0.03343 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517014 ave 517014 max 517014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517014 Ave neighs/atom = 258.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.934180917129, Press = 0.856186142270933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17379.374 -17379.374 -17451.34 -17451.34 278.51591 278.51591 31799.477 31799.477 -152.17116 -152.17116 35000 -17377.015 -17377.015 -17447.166 -17447.166 271.49033 271.49033 31831.879 31831.879 -2762.65 -2762.65 Loop time of 31.4953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.743 ns/day, 8.749 hours/ns, 31.751 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.93 | 30.93 | 30.93 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14175 | 0.14175 | 0.14175 | 0.0 | 0.45 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.36962 | 0.36962 | 0.36962 | 0.0 | 1.17 Other | | 0.05346 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516808 ave 516808 max 516808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516808 Ave neighs/atom = 258.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.004077510778, Press = 0.572011391529255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17377.015 -17377.015 -17447.166 -17447.166 271.49033 271.49033 31831.879 31831.879 -2762.65 -2762.65 36000 -17377.74 -17377.74 -17449.335 -17449.335 277.08036 277.08036 31818.66 31818.66 -1691.8609 -1691.8609 Loop time of 32.496 on 1 procs for 1000 steps with 2000 atoms Performance: 2.659 ns/day, 9.027 hours/ns, 30.773 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.11 | 32.11 | 32.11 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10178 | 0.10178 | 0.10178 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23105 | 0.23105 | 0.23105 | 0.0 | 0.71 Other | | 0.05344 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516824 ave 516824 max 516824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516824 Ave neighs/atom = 258.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.107404328832, Press = 3.09032323200272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17377.74 -17377.74 -17449.335 -17449.335 277.08036 277.08036 31818.66 31818.66 -1691.8609 -1691.8609 37000 -17376.241 -17376.241 -17447.697 -17447.697 276.54444 276.54444 31808.51 31808.51 -484.75927 -484.75927 Loop time of 32.6674 on 1 procs for 1000 steps with 2000 atoms Performance: 2.645 ns/day, 9.074 hours/ns, 30.612 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.358 | 32.358 | 32.358 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11575 | 0.11575 | 0.11575 | 0.0 | 0.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.18023 | 0.18023 | 0.18023 | 0.0 | 0.55 Other | | 0.01325 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516788 ave 516788 max 516788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516788 Ave neighs/atom = 258.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.112673028254, Press = 2.67184225380265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17376.241 -17376.241 -17447.697 -17447.697 276.54444 276.54444 31808.51 31808.51 -484.75927 -484.75927 38000 -17380.996 -17380.996 -17451.258 -17451.258 271.92213 271.92213 31783.446 31783.446 1447.0277 1447.0277 Loop time of 32.0424 on 1 procs for 1000 steps with 2000 atoms Performance: 2.696 ns/day, 8.901 hours/ns, 31.209 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.556 | 31.556 | 31.556 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16241 | 0.16241 | 0.16241 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29018 | 0.29018 | 0.29018 | 0.0 | 0.91 Other | | 0.03362 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516910 ave 516910 max 516910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516910 Ave neighs/atom = 258.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.052408403555, Press = 1.68673182262852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17380.996 -17380.996 -17451.258 -17451.258 271.92213 271.92213 31783.446 31783.446 1447.0277 1447.0277 39000 -17378.137 -17378.137 -17446.979 -17446.979 266.42813 266.42813 31828.901 31828.901 -2621.3716 -2621.3716 Loop time of 31.8775 on 1 procs for 1000 steps with 2000 atoms Performance: 2.710 ns/day, 8.855 hours/ns, 31.370 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.552 | 31.552 | 31.552 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1428 | 0.1428 | 0.1428 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15925 | 0.15925 | 0.15925 | 0.0 | 0.50 Other | | 0.02333 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516842 ave 516842 max 516842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516842 Ave neighs/atom = 258.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.030060688922, Press = 0.322538186508918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17378.137 -17378.137 -17446.979 -17446.979 266.42813 266.42813 31828.901 31828.901 -2621.3716 -2621.3716 40000 -17378.047 -17378.047 -17447.481 -17447.481 268.71726 268.71726 31819.642 31819.642 -1570.4074 -1570.4074 Loop time of 35.7219 on 1 procs for 1000 steps with 2000 atoms Performance: 2.419 ns/day, 9.923 hours/ns, 27.994 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.379 | 35.379 | 35.379 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14158 | 0.14158 | 0.14158 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18788 | 0.18788 | 0.18788 | 0.0 | 0.53 Other | | 0.01306 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516836 ave 516836 max 516836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516836 Ave neighs/atom = 258.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.968486498908, Press = 2.43479903130661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17378.047 -17378.047 -17447.481 -17447.481 268.71726 268.71726 31819.642 31819.642 -1570.4074 -1570.4074 41000 -17378.656 -17378.656 -17451.069 -17451.069 280.24805 280.24805 31793.23 31793.23 608.18766 608.18766 Loop time of 34.9532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.472 ns/day, 9.709 hours/ns, 28.610 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.529 | 34.529 | 34.529 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24913 | 0.24913 | 0.24913 | 0.0 | 0.71 Other | | 0.07315 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516778 ave 516778 max 516778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516778 Ave neighs/atom = 258.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.033974905006, Press = 2.05187782270649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17378.656 -17378.656 -17451.069 -17451.069 280.24805 280.24805 31793.23 31793.23 608.18766 608.18766 42000 -17375.199 -17375.199 -17446.598 -17446.598 276.32278 276.32278 31805.874 31805.874 -272.72272 -272.72272 Loop time of 35.4507 on 1 procs for 1000 steps with 2000 atoms Performance: 2.437 ns/day, 9.847 hours/ns, 28.208 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.017 | 35.017 | 35.017 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082033 | 0.082033 | 0.082033 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3187 | 0.3187 | 0.3187 | 0.0 | 0.90 Other | | 0.03315 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516904 ave 516904 max 516904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516904 Ave neighs/atom = 258.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.085504113183, Press = 0.511853961581829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17375.199 -17375.199 -17446.598 -17446.598 276.32278 276.32278 31805.874 31805.874 -272.72272 -272.72272 43000 -17378.168 -17378.168 -17446.122 -17446.122 262.98609 262.98609 31822.835 31822.835 -1996.3749 -1996.3749 Loop time of 34.3501 on 1 procs for 1000 steps with 2000 atoms Performance: 2.515 ns/day, 9.542 hours/ns, 29.112 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.007 | 34.007 | 34.007 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061519 | 0.061519 | 0.061519 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20804 | 0.20804 | 0.20804 | 0.0 | 0.61 Other | | 0.0732 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516922 ave 516922 max 516922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516922 Ave neighs/atom = 258.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.055456631402, Press = 1.10521902508723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17378.168 -17378.168 -17446.122 -17446.122 262.98609 262.98609 31822.835 31822.835 -1996.3749 -1996.3749 44000 -17380.255 -17380.255 -17449.592 -17449.592 268.33977 268.33977 31854.035 31854.035 -5181.0773 -5181.0773 Loop time of 33.6831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.565 ns/day, 9.356 hours/ns, 29.688 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.202 | 33.202 | 33.202 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10163 | 0.10163 | 0.10163 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31674 | 0.31674 | 0.31674 | 0.0 | 0.94 Other | | 0.06312 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516944 ave 516944 max 516944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516944 Ave neighs/atom = 258.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.037727304438, Press = 1.21694518681787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17380.255 -17380.255 -17449.592 -17449.592 268.33977 268.33977 31854.035 31854.035 -5181.0773 -5181.0773 45000 -17376.474 -17376.474 -17449.842 -17449.842 283.94273 283.94273 31821.053 31821.053 -1920.4957 -1920.4957 Loop time of 33.2179 on 1 procs for 1000 steps with 2000 atoms Performance: 2.601 ns/day, 9.227 hours/ns, 30.104 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.852 | 32.852 | 32.852 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1238 | 0.1238 | 0.1238 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20712 | 0.20712 | 0.20712 | 0.0 | 0.62 Other | | 0.03506 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516722 ave 516722 max 516722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516722 Ave neighs/atom = 258.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.994180739545, Press = 2.48365268496016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17376.474 -17376.474 -17449.842 -17449.842 283.94273 283.94273 31821.053 31821.053 -1920.4957 -1920.4957 46000 -17377.357 -17377.357 -17448.592 -17448.592 275.68984 275.68984 31803.787 31803.787 -113.43498 -113.43498 Loop time of 31.4696 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.742 hours/ns, 31.777 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.139 | 31.139 | 31.139 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20669 | 0.20669 | 0.20669 | 0.0 | 0.66 Other | | 0.01295 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516828 ave 516828 max 516828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516828 Ave neighs/atom = 258.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.989658310413, Press = 2.4692578161452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17377.357 -17377.357 -17448.592 -17448.592 275.68984 275.68984 31803.787 31803.787 -113.43498 -113.43498 47000 -17378.47 -17378.47 -17448.58 -17448.58 271.33306 271.33306 31784.31 31784.31 1654.6448 1654.6448 Loop time of 31.439 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.808 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.108 | 31.108 | 31.108 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080981 | 0.080981 | 0.080981 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19688 | 0.19688 | 0.19688 | 0.0 | 0.63 Other | | 0.05291 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516898 ave 516898 max 516898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516898 Ave neighs/atom = 258.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.051057348099, Press = 1.62789009147265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17378.47 -17378.47 -17448.58 -17448.58 271.33306 271.33306 31784.31 31784.31 1654.6448 1654.6448 48000 -17377.732 -17377.732 -17447.716 -17447.716 270.84344 270.84344 31800.592 31800.592 112.57643 112.57643 Loop time of 31.0508 on 1 procs for 1000 steps with 2000 atoms Performance: 2.783 ns/day, 8.625 hours/ns, 32.205 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.759 | 30.759 | 30.759 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080947 | 0.080947 | 0.080947 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19713 | 0.19713 | 0.19713 | 0.0 | 0.63 Other | | 0.01322 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516902 ave 516902 max 516902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516902 Ave neighs/atom = 258.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.06070338207, Press = 1.3969893994728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17377.732 -17377.732 -17447.716 -17447.716 270.84344 270.84344 31800.592 31800.592 112.57643 112.57643 49000 -17380.731 -17380.731 -17448.346 -17448.346 261.67845 261.67845 31782.892 31782.892 1745.3669 1745.3669 Loop time of 27.2994 on 1 procs for 1000 steps with 2000 atoms Performance: 3.165 ns/day, 7.583 hours/ns, 36.631 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.902 | 26.902 | 26.902 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12072 | 0.12072 | 0.12072 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26342 | 0.26342 | 0.26342 | 0.0 | 0.96 Other | | 0.01293 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516902 ave 516902 max 516902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516902 Ave neighs/atom = 258.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.060234784396, Press = 1.15988802462202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17380.731 -17380.731 -17448.346 -17448.346 261.67845 261.67845 31782.892 31782.892 1745.3669 1745.3669 50000 -17375.286 -17375.286 -17445.177 -17445.177 270.48854 270.48854 31801.643 31801.643 245.16439 245.16439 Loop time of 28.333 on 1 procs for 1000 steps with 2000 atoms Performance: 3.049 ns/day, 7.870 hours/ns, 35.295 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.032 | 28.032 | 28.032 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081213 | 0.081213 | 0.081213 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20691 | 0.20691 | 0.20691 | 0.0 | 0.73 Other | | 0.01303 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516914 ave 516914 max 516914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516914 Ave neighs/atom = 258.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.0803089629, Press = 0.779706102880965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17375.286 -17375.286 -17445.177 -17445.177 270.48854 270.48854 31801.643 31801.643 245.16439 245.16439 51000 -17377.249 -17377.249 -17449.108 -17449.108 278.10118 278.10118 31814.936 31814.936 -1161.8656 -1161.8656 Loop time of 27.8403 on 1 procs for 1000 steps with 2000 atoms Performance: 3.103 ns/day, 7.733 hours/ns, 35.919 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.493 | 27.493 | 27.493 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2126 | 0.2126 | 0.2126 | 0.0 | 0.76 Other | | 0.01301 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517050 ave 517050 max 517050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517050 Ave neighs/atom = 258.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.103463674567, Press = 0.364318811780443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17377.249 -17377.249 -17449.108 -17449.108 278.10118 278.10118 31814.936 31814.936 -1161.8656 -1161.8656 52000 -17381.996 -17381.996 -17450.574 -17450.574 265.40404 265.40404 31837.048 31837.048 -3741.062 -3741.062 Loop time of 30.1833 on 1 procs for 1000 steps with 2000 atoms Performance: 2.863 ns/day, 8.384 hours/ns, 33.131 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.863 | 29.863 | 29.863 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14062 | 0.14062 | 0.14062 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16655 | 0.16655 | 0.16655 | 0.0 | 0.55 Other | | 0.01297 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516734 ave 516734 max 516734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516734 Ave neighs/atom = 258.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.07962190763, Press = 0.926432420772688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17381.996 -17381.996 -17450.574 -17450.574 265.40404 265.40404 31837.048 31837.048 -3741.062 -3741.062 53000 -17376.401 -17376.401 -17448.408 -17448.408 278.67347 278.67347 31816.773 31816.773 -1494.1127 -1494.1127 Loop time of 32.506 on 1 procs for 1000 steps with 2000 atoms Performance: 2.658 ns/day, 9.029 hours/ns, 30.764 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.138 | 32.138 | 32.138 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25415 | 0.25415 | 0.25415 | 0.0 | 0.78 Other | | 0.013 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516640 ave 516640 max 516640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516640 Ave neighs/atom = 258.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.045441674973, Press = 1.8577334006406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17376.401 -17376.401 -17448.408 -17448.408 278.67347 278.67347 31816.773 31816.773 -1494.1127 -1494.1127 54000 -17377.493 -17377.493 -17448.249 -17448.249 273.83332 273.83332 31788.093 31788.093 1307.0872 1307.0872 Loop time of 33.2589 on 1 procs for 1000 steps with 2000 atoms Performance: 2.598 ns/day, 9.239 hours/ns, 30.067 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.943 | 32.943 | 32.943 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18605 | 0.18605 | 0.18605 | 0.0 | 0.56 Other | | 0.01308 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516798 ave 516798 max 516798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516798 Ave neighs/atom = 258.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.035142509572, Press = 1.55052465186629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17377.493 -17377.493 -17448.249 -17448.249 273.83332 273.83332 31788.093 31788.093 1307.0872 1307.0872 55000 -17378.349 -17378.349 -17447.761 -17447.761 268.63231 268.63231 31788.695 31788.695 1276.0385 1276.0385 Loop time of 33.4055 on 1 procs for 1000 steps with 2000 atoms Performance: 2.586 ns/day, 9.279 hours/ns, 29.935 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.006 | 33.006 | 33.006 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14091 | 0.14091 | 0.14091 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22579 | 0.22579 | 0.22579 | 0.0 | 0.68 Other | | 0.03289 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516872 ave 516872 max 516872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516872 Ave neighs/atom = 258.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.083789512033, Press = 1.36331654339897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17378.349 -17378.349 -17447.761 -17447.761 268.63231 268.63231 31788.695 31788.695 1276.0385 1276.0385 56000 -17375.033 -17375.033 -17448.103 -17448.103 282.78899 282.78899 31803.088 31803.088 -24.79318 -24.79318 Loop time of 32.5303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.656 ns/day, 9.036 hours/ns, 30.741 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.12 | 32.12 | 32.12 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14102 | 0.14102 | 0.14102 | 0.0 | 0.43 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.20619 | 0.20619 | 0.20619 | 0.0 | 0.63 Other | | 0.06309 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516910 ave 516910 max 516910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516910 Ave neighs/atom = 258.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.112504595618, Press = 1.37446304185367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17375.033 -17375.033 -17448.103 -17448.103 282.78899 282.78899 31803.088 31803.088 -24.79318 -24.79318 57000 -17379.418 -17379.418 -17449.083 -17449.083 269.60882 269.60882 31781.107 31781.107 1887.8232 1887.8232 Loop time of 32.5258 on 1 procs for 1000 steps with 2000 atoms Performance: 2.656 ns/day, 9.035 hours/ns, 30.745 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.233 | 32.233 | 32.233 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080635 | 0.080635 | 0.080635 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19967 | 0.19967 | 0.19967 | 0.0 | 0.61 Other | | 0.01293 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516884 ave 516884 max 516884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516884 Ave neighs/atom = 258.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.128369224635, Press = 0.342135142073862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17379.418 -17379.418 -17449.083 -17449.083 269.60882 269.60882 31781.107 31781.107 1887.8232 1887.8232 58000 -17376.405 -17376.405 -17447.592 -17447.592 275.50093 275.50093 31801.709 31801.709 131.43364 131.43364 Loop time of 32.3349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.672 ns/day, 8.982 hours/ns, 30.926 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.014 | 32.014 | 32.014 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060881 | 0.060881 | 0.060881 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1869 | 0.1869 | 0.1869 | 0.0 | 0.58 Other | | 0.07324 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516922 ave 516922 max 516922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516922 Ave neighs/atom = 258.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 31801.2887765296 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0