# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391808986664*${_u_distance} variable latticeconst_converted equal 3.521391808986664*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139180898666 Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 kim_interactions Pt #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_000 pair_coeff * * Pt #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9636690176 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9636690176/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9636690176/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9636690176/(1*1*${_u_distance}) variable V0_metal equal 43665.9636690176/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9636690176*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9636690176 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43665.964 43665.964 4212.336 4212.336 1000 -17437.314 -17437.314 -17619.796 -17619.796 353.02494 353.02494 44206.643 44206.643 4553.4166 4553.4166 Loop time of 95.8597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.628 hours/ns, 10.432 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.601 | 95.601 | 95.601 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060192 | 0.060192 | 0.060192 | 0.0 | 0.06 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.15907 | 0.15907 | 0.15907 | 0.0 | 0.17 Other | | 0.03893 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17437.314 -17437.314 -17619.796 -17619.796 353.02494 353.02494 44206.643 44206.643 4553.4166 4553.4166 2000 -17451.002 -17451.002 -17627.925 -17627.925 342.27017 342.27017 44251.509 44251.509 -235.50527 -235.50527 Loop time of 107.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.768 hours/ns, 9.332 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.92 | 106.92 | 106.92 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03954 | 0.03954 | 0.03954 | 0.0 | 0.04 Output | 5.12e-05 | 5.12e-05 | 5.12e-05 | 0.0 | 0.00 Modify | 0.18074 | 0.18074 | 0.18074 | 0.0 | 0.17 Other | | 0.01918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365322.0 ave 365322 max 365322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365322 Ave neighs/atom = 91.330500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17451.002 -17451.002 -17627.925 -17627.925 342.27017 342.27017 44251.509 44251.509 -235.50527 -235.50527 3000 -17454.216 -17454.216 -17625.522 -17625.522 331.40324 331.40324 44232.572 44232.572 1479.2083 1479.2083 Loop time of 110.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.713 hours/ns, 9.044 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.32 | 110.32 | 110.32 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039435 | 0.039435 | 0.039435 | 0.0 | 0.04 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.19015 | 0.19015 | 0.19015 | 0.0 | 0.17 Other | | 0.01953 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363858.0 ave 363858 max 363858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363858 Ave neighs/atom = 90.964500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17454.216 -17454.216 -17625.522 -17625.522 331.40324 331.40324 44232.572 44232.572 1479.2083 1479.2083 4000 -17450.211 -17450.211 -17623.773 -17623.773 335.76811 335.76811 44266.432 44266.432 -293.36574 -293.36574 Loop time of 106.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.620 hours/ns, 9.378 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.37 | 106.37 | 106.37 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039127 | 0.039127 | 0.039127 | 0.0 | 0.04 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.19937 | 0.19937 | 0.19937 | 0.0 | 0.19 Other | | 0.01922 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364722.0 ave 364722 max 364722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364722 Ave neighs/atom = 91.180500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.211 -17450.211 -17623.773 -17623.773 335.76811 335.76811 44266.432 44266.432 -293.36574 -293.36574 5000 -17451.765 -17451.765 -17623.454 -17623.454 332.14444 332.14444 44261.726 44261.726 -98.677737 -98.677737 Loop time of 117.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.570 hours/ns, 8.529 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.01 | 117.01 | 117.01 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040248 | 0.040248 | 0.040248 | 0.0 | 0.03 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.17978 | 0.17978 | 0.17978 | 0.0 | 0.15 Other | | 0.01927 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364116.0 ave 364116 max 364116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364116 Ave neighs/atom = 91.029000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 337.178615866312, Press = 259.942695645569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17451.765 -17451.765 -17623.454 -17623.454 332.14444 332.14444 44261.726 44261.726 -98.677737 -98.677737 6000 -17448.706 -17448.706 -17619.527 -17619.527 330.46447 330.46447 44287.979 44287.979 -1049.5197 -1049.5197 Loop time of 111.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.084 hours/ns, 8.936 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.66 | 111.66 | 111.66 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042317 | 0.042317 | 0.042317 | 0.0 | 0.04 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.18495 | 0.18495 | 0.18495 | 0.0 | 0.17 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364288.0 ave 364288 max 364288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364288 Ave neighs/atom = 91.072000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.948314892295, Press = 17.1161226050786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17448.706 -17448.706 -17619.527 -17619.527 330.46447 330.46447 44287.979 44287.979 -1049.5197 -1049.5197 7000 -17452.431 -17452.431 -17621.902 -17621.902 327.85337 327.85337 44202.778 44202.778 4184.0092 4184.0092 Loop time of 116.485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.357 hours/ns, 8.585 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.11 | 116.11 | 116.11 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059462 | 0.059462 | 0.059462 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.29073 | 0.29073 | 0.29073 | 0.0 | 0.25 Other | | 0.02027 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364688.0 ave 364688 max 364688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364688 Ave neighs/atom = 91.172000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.378245332832, Press = 2.42672664230495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17452.431 -17452.431 -17621.902 -17621.902 327.85337 327.85337 44202.778 44202.778 4184.0092 4184.0092 8000 -17446.279 -17446.279 -17621.502 -17621.502 338.98161 338.98161 44268.659 44268.659 -54.488183 -54.488183 Loop time of 111.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 31.016 hours/ns, 8.956 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.4 | 111.4 | 111.4 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055906 | 0.055906 | 0.055906 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18405 | 0.18405 | 0.18405 | 0.0 | 0.16 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364900.0 ave 364900 max 364900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364900 Ave neighs/atom = 91.225000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161039634059, Press = 11.3247944214466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17446.279 -17446.279 -17621.502 -17621.502 338.98161 338.98161 44268.659 44268.659 -54.488183 -54.488183 9000 -17447.817 -17447.817 -17621.062 -17621.062 335.15522 335.15522 44247.58 44247.58 1374.0609 1374.0609 Loop time of 101.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.249 hours/ns, 9.833 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.43 | 101.43 | 101.43 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038988 | 0.038988 | 0.038988 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.20846 | 0.20846 | 0.20846 | 0.0 | 0.20 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364058.0 ave 364058 max 364058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364058 Ave neighs/atom = 91.014500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.381154167112, Press = 19.5437374343556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17447.817 -17447.817 -17621.062 -17621.062 335.15522 335.15522 44247.58 44247.58 1374.0609 1374.0609 10000 -17457.967 -17457.967 -17626.879 -17626.879 326.77127 326.77127 44266.7 44266.7 -1036.8095 -1036.8095 Loop time of 109.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.436 hours/ns, 9.127 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.32 | 109.32 | 109.32 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039138 | 0.039138 | 0.039138 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18646 | 0.18646 | 0.18646 | 0.0 | 0.17 Other | | 0.01932 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364850.0 ave 364850 max 364850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364850 Ave neighs/atom = 91.212500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.318339289338, Press = -9.78599383184889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17457.967 -17457.967 -17626.879 -17626.879 326.77127 326.77127 44266.7 44266.7 -1036.8095 -1036.8095 11000 -17451.294 -17451.294 -17624.997 -17624.997 336.03944 336.03944 44236.777 44236.777 1247.0857 1247.0857 Loop time of 100.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.803 hours/ns, 9.991 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.865 | 99.865 | 99.865 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039851 | 0.039851 | 0.039851 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16496 | 0.16496 | 0.16496 | 0.0 | 0.16 Other | | 0.01922 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363466.0 ave 363466 max 363466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363466 Ave neighs/atom = 90.866500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.301731150842, Press = -2.1368992072682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17451.294 -17451.294 -17624.997 -17624.997 336.03944 336.03944 44236.777 44236.777 1247.0857 1247.0857 12000 -17453.819 -17453.819 -17623.354 -17623.354 327.97765 327.97765 44281.535 44281.535 -1429.3201 -1429.3201 Loop time of 102.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.842 ns/day, 28.490 hours/ns, 9.750 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.34 | 102.34 | 102.34 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042141 | 0.042141 | 0.042141 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16451 | 0.16451 | 0.16451 | 0.0 | 0.16 Other | | 0.01927 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364498.0 ave 364498 max 364498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364498 Ave neighs/atom = 91.124500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.26897506888, Press = 4.00428577460198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17453.819 -17453.819 -17623.354 -17623.354 327.97765 327.97765 44281.535 44281.535 -1429.3201 -1429.3201 13000 -17451.972 -17451.972 -17621.834 -17621.834 328.60834 328.60834 44257.169 44257.169 544.66274 544.66274 Loop time of 140.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.924 hours/ns, 7.136 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.81 | 139.81 | 139.81 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059278 | 0.059278 | 0.059278 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.2439 | 0.2439 | 0.2439 | 0.0 | 0.17 Other | | 0.01909 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364210.0 ave 364210 max 364210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364210 Ave neighs/atom = 91.052500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.091547666927, Press = 6.25056735682767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17451.972 -17451.972 -17621.834 -17621.834 328.60834 328.60834 44257.169 44257.169 544.66274 544.66274 14000 -17451.432 -17451.432 -17621.27 -17621.27 328.56358 328.56358 44227.754 44227.754 2716.75 2716.75 Loop time of 149.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.576 ns/day, 41.661 hours/ns, 6.668 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.62 | 149.62 | 149.62 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10109 | 0.10109 | 0.10109 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.24205 | 0.24205 | 0.24205 | 0.0 | 0.16 Other | | 0.01932 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364564.0 ave 364564 max 364564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364564 Ave neighs/atom = 91.141000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.967525982959, Press = -3.53996849930881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17451.432 -17451.432 -17621.27 -17621.27 328.56358 328.56358 44227.754 44227.754 2716.75 2716.75 15000 -17446.954 -17446.954 -17621.565 -17621.565 337.79732 337.79732 44263.886 44263.886 318.48248 318.48248 Loop time of 185.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.466 ns/day, 51.542 hours/ns, 5.389 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.99 | 184.99 | 184.99 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078076 | 0.078076 | 0.078076 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.41947 | 0.41947 | 0.41947 | 0.0 | 0.23 Other | | 0.05895 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364920.0 ave 364920 max 364920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364920 Ave neighs/atom = 91.230000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.880863324444, Press = 5.0689054015799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17446.954 -17446.954 -17621.565 -17621.565 337.79732 337.79732 44263.886 44263.886 318.48248 318.48248 16000 -17450.186 -17450.186 -17622.849 -17622.849 334.02874 334.02874 44252.788 44252.788 706.94397 706.94397 Loop time of 184.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.188 hours/ns, 5.427 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.71 | 183.71 | 183.71 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1189 | 0.1189 | 0.1189 | 0.0 | 0.06 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.43003 | 0.43003 | 0.43003 | 0.0 | 0.23 Other | | 0.01895 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364256.0 ave 364256 max 364256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364256 Ave neighs/atom = 91.064000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888657042943, Press = -3.00526220565451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17450.186 -17450.186 -17622.849 -17622.849 334.02874 334.02874 44252.788 44252.788 706.94397 706.94397 17000 -17451.321 -17451.321 -17624.918 -17624.918 335.83561 335.83561 44233.581 44233.581 1652.4926 1652.4926 Loop time of 179.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.481 ns/day, 49.924 hours/ns, 5.564 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.33 | 179.33 | 179.33 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058733 | 0.058733 | 0.058733 | 0.0 | 0.03 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.32294 | 0.32294 | 0.32294 | 0.0 | 0.18 Other | | 0.0188 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364906.0 ave 364906 max 364906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364906 Ave neighs/atom = 91.226500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.976805127249, Press = 1.86341643884708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.321 -17451.321 -17624.918 -17624.918 335.83561 335.83561 44233.581 44233.581 1652.4926 1652.4926 18000 -17451.096 -17451.096 -17625.054 -17625.054 336.5344 336.5344 44273.434 44273.434 -1196.4645 -1196.4645 Loop time of 187.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.948 hours/ns, 5.347 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.59 | 186.59 | 186.59 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061016 | 0.061016 | 0.061016 | 0.0 | 0.03 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.34315 | 0.34315 | 0.34315 | 0.0 | 0.18 Other | | 0.01926 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364574.0 ave 364574 max 364574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364574 Ave neighs/atom = 91.143500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.912515622693, Press = -0.984778303425388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17451.096 -17451.096 -17625.054 -17625.054 336.5344 336.5344 44273.434 44273.434 -1196.4645 -1196.4645 19000 -17454.569 -17454.569 -17624.524 -17624.524 328.78814 328.78814 44254.839 44254.839 150.54536 150.54536 Loop time of 184.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.172 hours/ns, 5.428 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.83 | 183.83 | 183.83 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058892 | 0.058892 | 0.058892 | 0.0 | 0.03 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.28777 | 0.28777 | 0.28777 | 0.0 | 0.16 Other | | 0.03899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363754.0 ave 363754 max 363754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363754 Ave neighs/atom = 90.938500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.901432577092, Press = 0.508675817958778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17454.569 -17454.569 -17624.524 -17624.524 328.78814 328.78814 44254.839 44254.839 150.54536 150.54536 20000 -17450.426 -17450.426 -17622.307 -17622.307 332.51486 332.51486 44281.334 44281.334 -1158.5638 -1158.5638 Loop time of 178.404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.484 ns/day, 49.557 hours/ns, 5.605 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.01 | 178.01 | 178.01 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068805 | 0.068805 | 0.068805 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.29393 | 0.29393 | 0.29393 | 0.0 | 0.16 Other | | 0.03262 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364104.0 ave 364104 max 364104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364104 Ave neighs/atom = 91.026000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.020373752422, Press = -4.4072665353724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17450.426 -17450.426 -17622.307 -17622.307 332.51486 332.51486 44281.334 44281.334 -1158.5638 -1158.5638 21000 -17455.65 -17455.65 -17626.265 -17626.265 330.06544 330.06544 44211.996 44211.996 2642.1329 2642.1329 Loop time of 176.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.162 hours/ns, 5.650 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.53 | 176.53 | 176.53 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059327 | 0.059327 | 0.059327 | 0.0 | 0.03 Output | 6.26e-05 | 6.26e-05 | 6.26e-05 | 0.0 | 0.00 Modify | 0.37004 | 0.37004 | 0.37004 | 0.0 | 0.21 Other | | 0.01906 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364366.0 ave 364366 max 364366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364366 Ave neighs/atom = 91.091500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917013020268, Press = 0.736894301853313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17455.65 -17455.65 -17626.265 -17626.265 330.06544 330.06544 44211.996 44211.996 2642.1329 2642.1329 22000 -17460.061 -17460.061 -17628.499 -17628.499 325.85346 325.85346 44246.035 44246.035 -237.65761 -237.65761 Loop time of 175.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.492 ns/day, 48.761 hours/ns, 5.697 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.08 | 175.08 | 175.08 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058582 | 0.058582 | 0.058582 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.38188 | 0.38188 | 0.38188 | 0.0 | 0.22 Other | | 0.01866 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365044.0 ave 365044 max 365044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365044 Ave neighs/atom = 91.261000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909200674965, Press = 0.359467046848371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17460.061 -17460.061 -17628.499 -17628.499 325.85346 325.85346 44246.035 44246.035 -237.65761 -237.65761 23000 -17448.301 -17448.301 -17622.064 -17622.064 336.15617 336.15617 44252.032 44252.032 903.94315 903.94315 Loop time of 155.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.555 ns/day, 43.273 hours/ns, 6.419 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.41 | 155.41 | 155.41 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060022 | 0.060022 | 0.060022 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.29365 | 0.29365 | 0.29365 | 0.0 | 0.19 Other | | 0.02084 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363840.0 ave 363840 max 363840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363840 Ave neighs/atom = 90.960000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.832540363585, Press = -2.65918840291013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17448.301 -17448.301 -17622.064 -17622.064 336.15617 336.15617 44252.032 44252.032 903.94315 903.94315 24000 -17459.829 -17459.829 -17627.695 -17627.695 324.74844 324.74844 44236.245 44236.245 623.72579 623.72579 Loop time of 154.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.558 ns/day, 42.978 hours/ns, 6.463 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.3 | 154.3 | 154.3 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038793 | 0.038793 | 0.038793 | 0.0 | 0.03 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.34357 | 0.34357 | 0.34357 | 0.0 | 0.22 Other | | 0.03892 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364752.0 ave 364752 max 364752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364752 Ave neighs/atom = 91.188000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785361513619, Press = 4.42682334693999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17459.829 -17459.829 -17627.695 -17627.695 324.74844 324.74844 44236.245 44236.245 623.72579 623.72579 25000 -17449.937 -17449.937 -17622.415 -17622.415 333.66934 333.66934 44327.311 44327.311 -4183.8569 -4183.8569 Loop time of 138.955 on 1 procs for 1000 steps with 4000 atoms Performance: 0.622 ns/day, 38.599 hours/ns, 7.197 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.69 | 138.69 | 138.69 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05891 | 0.05891 | 0.05891 | 0.0 | 0.04 Output | 6.17e-05 | 6.17e-05 | 6.17e-05 | 0.0 | 0.00 Modify | 0.18449 | 0.18449 | 0.18449 | 0.0 | 0.13 Other | | 0.01896 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364198.0 ave 364198 max 364198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364198 Ave neighs/atom = 91.049500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.751872664787, Press = -0.0326179785471441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17449.937 -17449.937 -17622.415 -17622.415 333.66934 333.66934 44327.311 44327.311 -4183.8569 -4183.8569 26000 -17448.398 -17448.398 -17618.89 -17618.89 329.82718 329.82718 44228.025 44228.025 3175.0598 3175.0598 Loop time of 127.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.448 hours/ns, 7.836 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.31 | 127.31 | 127.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07895 | 0.07895 | 0.07895 | 0.0 | 0.06 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.2071 | 0.2071 | 0.2071 | 0.0 | 0.16 Other | | 0.01958 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363318.0 ave 363318 max 363318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363318 Ave neighs/atom = 90.829500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.832721259468, Press = 0.598907635811984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17448.398 -17448.398 -17618.89 -17618.89 329.82718 329.82718 44228.025 44228.025 3175.0598 3175.0598 27000 -17456.692 -17456.692 -17627.165 -17627.165 329.79294 329.79294 44288.927 44288.927 -2604.1992 -2604.1992 Loop time of 126.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.685 ns/day, 35.036 hours/ns, 7.928 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.75 | 125.75 | 125.75 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058746 | 0.058746 | 0.058746 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.28169 | 0.28169 | 0.28169 | 0.0 | 0.22 Other | | 0.03905 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365306.0 ave 365306 max 365306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365306 Ave neighs/atom = 91.326500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782555502025, Press = 1.94594325593028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17456.692 -17456.692 -17627.165 -17627.165 329.79294 329.79294 44288.927 44288.927 -2604.1992 -2604.1992 28000 -17451.057 -17451.057 -17620.784 -17620.784 328.34954 328.34954 44285.923 44285.923 -1227.5268 -1227.5268 Loop time of 128.486 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.691 hours/ns, 7.783 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.2 | 128.2 | 128.2 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058878 | 0.058878 | 0.058878 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.20558 | 0.20558 | 0.20558 | 0.0 | 0.16 Other | | 0.02081 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363092.0 ave 363092 max 363092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363092 Ave neighs/atom = 90.773000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714834482984, Press = -1.2922961194086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17451.057 -17451.057 -17620.784 -17620.784 328.34954 328.34954 44285.923 44285.923 -1227.5268 -1227.5268 29000 -17455.955 -17455.955 -17621.858 -17621.858 320.95107 320.95107 44246.19 44246.19 1105.2268 1105.2268 Loop time of 124.651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.625 hours/ns, 8.022 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.27 | 124.27 | 124.27 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.23232 | 0.23232 | 0.23232 | 0.0 | 0.19 Other | | 0.04049 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363856.0 ave 363856 max 363856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363856 Ave neighs/atom = 90.964000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714630459822, Press = 0.76477162462071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17455.955 -17455.955 -17621.858 -17621.858 320.95107 320.95107 44246.19 44246.19 1105.2268 1105.2268 30000 -17447.105 -17447.105 -17622.254 -17622.254 338.8383 338.8383 44297.061 44297.061 -2234.3906 -2234.3906 Loop time of 115.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.096 hours/ns, 8.654 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.25 | 115.25 | 115.25 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039005 | 0.039005 | 0.039005 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18856 | 0.18856 | 0.18856 | 0.0 | 0.16 Other | | 0.0726 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364802.0 ave 364802 max 364802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364802 Ave neighs/atom = 91.200500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.744817713006, Press = -0.0809155818712033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17447.105 -17447.105 -17622.254 -17622.254 338.8383 338.8383 44297.061 44297.061 -2234.3906 -2234.3906 31000 -17452.865 -17452.865 -17626.092 -17626.092 335.11932 335.11932 44225.806 44225.806 1836.2727 1836.2727 Loop time of 120.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.572 hours/ns, 8.274 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.58 | 120.58 | 120.58 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038619 | 0.038619 | 0.038619 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.22304 | 0.22304 | 0.22304 | 0.0 | 0.18 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363746.0 ave 363746 max 363746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363746 Ave neighs/atom = 90.936500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882146992431, Press = -0.151457219284217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17452.865 -17452.865 -17626.092 -17626.092 335.11932 335.11932 44225.806 44225.806 1836.2727 1836.2727 32000 -17447.748 -17447.748 -17624.826 -17624.826 342.57 342.57 44319.119 44319.119 -4157.1636 -4157.1636 Loop time of 142.341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.607 ns/day, 39.539 hours/ns, 7.025 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.94 | 141.94 | 141.94 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058687 | 0.058687 | 0.058687 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.25226 | 0.25226 | 0.25226 | 0.0 | 0.18 Other | | 0.08995 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364600.0 ave 364600 max 364600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364600 Ave neighs/atom = 91.150000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906126349726, Press = 1.44587431203887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17447.748 -17447.748 -17624.826 -17624.826 342.57 342.57 44319.119 44319.119 -4157.1636 -4157.1636 33000 -17456.534 -17456.534 -17625.695 -17625.695 327.25279 327.25279 44253.886 44253.886 -126.69263 -126.69263 Loop time of 143.418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.602 ns/day, 39.838 hours/ns, 6.973 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.06 | 143.06 | 143.06 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057232 | 0.057232 | 0.057232 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.2642 | 0.2642 | 0.2642 | 0.0 | 0.18 Other | | 0.04034 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362952.0 ave 362952 max 362952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362952 Ave neighs/atom = 90.738000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.930461653026, Press = -2.98097535739359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17456.534 -17456.534 -17625.695 -17625.695 327.25279 327.25279 44253.886 44253.886 -126.69263 -126.69263 34000 -17450.107 -17450.107 -17625.355 -17625.355 339.02925 339.02925 44244.048 44244.048 790.96374 790.96374 Loop time of 148.901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.361 hours/ns, 6.716 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.54 | 148.54 | 148.54 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078865 | 0.078865 | 0.078865 | 0.0 | 0.05 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.26548 | 0.26548 | 0.26548 | 0.0 | 0.18 Other | | 0.01878 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364250.0 ave 364250 max 364250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364250 Ave neighs/atom = 91.062500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.93428277058, Press = 0.0948934180679698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17450.107 -17450.107 -17625.355 -17625.355 339.02925 339.02925 44244.048 44244.048 790.96374 790.96374 35000 -17449.228 -17449.228 -17620.105 -17620.105 330.57329 330.57329 44297.943 44297.943 -1933.085 -1933.085 Loop time of 148.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.582 ns/day, 41.236 hours/ns, 6.736 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.15 | 148.15 | 148.15 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058721 | 0.058721 | 0.058721 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22293 | 0.22293 | 0.22293 | 0.0 | 0.15 Other | | 0.01908 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364432.0 ave 364432 max 364432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364432 Ave neighs/atom = 91.108000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.030234635612, Press = 1.044212343513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17449.228 -17449.228 -17620.105 -17620.105 330.57329 330.57329 44297.943 44297.943 -1933.085 -1933.085 36000 -17449.708 -17449.708 -17620.456 -17620.456 330.32431 330.32431 44267.138 44267.138 38.779535 38.779535 Loop time of 150.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.573 ns/day, 41.897 hours/ns, 6.630 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.47 | 150.47 | 150.47 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05897 | 0.05897 | 0.05897 | 0.0 | 0.04 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.25582 | 0.25582 | 0.25582 | 0.0 | 0.17 Other | | 0.03919 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363940.0 ave 363940 max 363940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363940 Ave neighs/atom = 90.985000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.066524107423, Press = -0.481331422805344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17449.708 -17449.708 -17620.456 -17620.456 330.32431 330.32431 44267.138 44267.138 38.779535 38.779535 37000 -17453.423 -17453.423 -17625.343 -17625.343 332.59176 332.59176 44268.466 44268.466 -1045.4818 -1045.4818 Loop time of 145.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.493 hours/ns, 6.860 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.42 | 145.42 | 145.42 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078549 | 0.078549 | 0.078549 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.24255 | 0.24255 | 0.24255 | 0.0 | 0.17 Other | | 0.03888 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364206.0 ave 364206 max 364206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364206 Ave neighs/atom = 91.051500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.07705476119, Press = 1.0306112463928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17453.423 -17453.423 -17625.343 -17625.343 332.59176 332.59176 44268.466 44268.466 -1045.4818 -1045.4818 38000 -17442.539 -17442.539 -17616.456 -17616.456 336.45373 336.45373 44276.522 44276.522 624.35542 624.35542 Loop time of 134.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.642 ns/day, 37.411 hours/ns, 7.425 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.32 | 134.32 | 134.32 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081221 | 0.081221 | 0.081221 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.2427 | 0.2427 | 0.2427 | 0.0 | 0.18 Other | | 0.03884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364092.0 ave 364092 max 364092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364092 Ave neighs/atom = 91.023000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.113940970289, Press = -1.13103359180107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17442.539 -17442.539 -17616.456 -17616.456 336.45373 336.45373 44276.522 44276.522 624.35542 624.35542 39000 -17455.607 -17455.607 -17627.155 -17627.155 331.8712 331.8712 44257.85 44257.85 -612.24352 -612.24352 Loop time of 129.844 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.068 hours/ns, 7.702 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.56 | 129.56 | 129.56 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088278 | 0.088278 | 0.088278 | 0.0 | 0.07 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.1811 | 0.1811 | 0.1811 | 0.0 | 0.14 Other | | 0.01872 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364422.0 ave 364422 max 364422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364422 Ave neighs/atom = 91.105500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145355999798, Press = -0.217652545102573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17455.607 -17455.607 -17627.155 -17627.155 331.8712 331.8712 44257.85 44257.85 -612.24352 -612.24352 40000 -17449.563 -17449.563 -17625.834 -17625.834 341.00846 341.00846 44277.898 44277.898 -1460.6731 -1460.6731 Loop time of 112.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.387 hours/ns, 8.850 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.69 | 112.69 | 112.69 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058768 | 0.058768 | 0.058768 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.22404 | 0.22404 | 0.22404 | 0.0 | 0.20 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363482.0 ave 363482 max 363482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363482 Ave neighs/atom = 90.870500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151902007741, Press = -1.38696275292878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17449.563 -17449.563 -17625.834 -17625.834 341.00846 341.00846 44277.898 44277.898 -1460.6731 -1460.6731 41000 -17454.63 -17454.63 -17625.131 -17625.131 329.84673 329.84673 44225.145 44225.145 2024.6729 2024.6729 Loop time of 112.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.123 hours/ns, 8.925 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.78 | 111.78 | 111.78 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038735 | 0.038735 | 0.038735 | 0.0 | 0.03 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.20193 | 0.20193 | 0.20193 | 0.0 | 0.18 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363662.0 ave 363662 max 363662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363662 Ave neighs/atom = 90.915500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.107288269914, Press = 0.371290739417179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17454.63 -17454.63 -17625.131 -17625.131 329.84673 329.84673 44225.145 44225.145 2024.6729 2024.6729 42000 -17450.154 -17450.154 -17622.632 -17622.632 333.66876 333.66876 44247.182 44247.182 1125.4235 1125.4235 Loop time of 108.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.185 hours/ns, 9.202 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.41 | 108.41 | 108.41 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078308 | 0.078308 | 0.078308 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16497 | 0.16497 | 0.16497 | 0.0 | 0.15 Other | | 0.01899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364294.0 ave 364294 max 364294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364294 Ave neighs/atom = 91.073500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.084799847959, Press = -0.387080327977012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17450.154 -17450.154 -17622.632 -17622.632 333.66876 333.66876 44247.182 44247.182 1125.4235 1125.4235 43000 -17453.4 -17453.4 -17625.849 -17625.849 333.615 333.615 44256.843 44256.843 -265.18194 -265.18194 Loop time of 108.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.203 hours/ns, 9.197 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.47 | 108.47 | 108.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038839 | 0.038839 | 0.038839 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.2044 | 0.2044 | 0.2044 | 0.0 | 0.19 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364366.0 ave 364366 max 364366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364366 Ave neighs/atom = 91.091500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.043450988146, Press = 1.7005342317434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17453.4 -17453.4 -17625.849 -17625.849 333.615 333.615 44256.843 44256.843 -265.18194 -265.18194 44000 -17449.883 -17449.883 -17621.837 -17621.837 332.65732 332.65732 44282.36 44282.36 -1173.5387 -1173.5387 Loop time of 105.237 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.233 hours/ns, 9.502 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.98 | 104.98 | 104.98 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058714 | 0.058714 | 0.058714 | 0.0 | 0.06 Output | 7.58e-05 | 7.58e-05 | 7.58e-05 | 0.0 | 0.00 Modify | 0.1771 | 0.1771 | 0.1771 | 0.0 | 0.17 Other | | 0.01946 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363838.0 ave 363838 max 363838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363838 Ave neighs/atom = 90.959500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.012763046673, Press = -1.27161991439198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17449.883 -17449.883 -17621.837 -17621.837 332.65732 332.65732 44282.36 44282.36 -1173.5387 -1173.5387 45000 -17455.074 -17455.074 -17625.697 -17625.697 330.08164 330.08164 44214.207 44214.207 2630.105 2630.105 Loop time of 98.8034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.874 ns/day, 27.445 hours/ns, 10.121 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.579 | 98.579 | 98.579 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038776 | 0.038776 | 0.038776 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16366 | 0.16366 | 0.16366 | 0.0 | 0.17 Other | | 0.02152 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363746.0 ave 363746 max 363746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363746 Ave neighs/atom = 90.936500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.024920480249, Press = -0.315757093841733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17455.074 -17455.074 -17625.697 -17625.697 330.08164 330.08164 44214.207 44214.207 2630.105 2630.105 46000 -17452.238 -17452.238 -17622.716 -17622.716 329.80134 329.80134 44248.051 44248.051 927.9117 927.9117 Loop time of 96.2261 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.729 hours/ns, 10.392 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.983 | 95.983 | 95.983 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058492 | 0.058492 | 0.058492 | 0.0 | 0.06 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.16581 | 0.16581 | 0.16581 | 0.0 | 0.17 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364736.0 ave 364736 max 364736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364736 Ave neighs/atom = 91.184000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.003599001824, Press = 1.22287768529814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17452.238 -17452.238 -17622.716 -17622.716 329.80134 329.80134 44248.051 44248.051 927.9117 927.9117 47000 -17448.49 -17448.49 -17621.567 -17621.567 334.82962 334.82962 44299.553 44299.553 -2269.7016 -2269.7016 Loop time of 97.9999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.222 hours/ns, 10.204 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.757 | 97.757 | 97.757 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038694 | 0.038694 | 0.038694 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.18475 | 0.18475 | 0.18475 | 0.0 | 0.19 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364258.0 ave 364258 max 364258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364258 Ave neighs/atom = 91.064500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.005994724315, Press = 0.791424269673363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17448.49 -17448.49 -17621.567 -17621.567 334.82962 334.82962 44299.553 44299.553 -2269.7016 -2269.7016 48000 -17454.341 -17454.341 -17627.56 -17627.56 335.10445 335.10445 44258.209 44258.209 -612.95426 -612.95426 Loop time of 92.5208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.700 hours/ns, 10.808 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.301 | 92.301 | 92.301 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038479 | 0.038479 | 0.038479 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.18 Other | | 0.01891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363560.0 ave 363560 max 363560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363560 Ave neighs/atom = 90.890000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 44259.4549616946 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0