# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5199999883770943*${_u_distance} variable latticeconst_converted equal 3.5199999883770943*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999998837709 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000564814 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_003 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2075679625 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*1*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2075679625*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2075679625 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 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 43614.208 43614.208 4217.4393 4217.4393 1000 -17434.476 -17434.476 -17615.799 -17615.799 350.78032 350.78032 44340.716 44340.716 -2387.2983 -2387.2983 Loop time of 9.90255 on 1 procs for 1000 steps with 4000 atoms Performance: 8.725 ns/day, 2.751 hours/ns, 100.984 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6348 | 9.6348 | 9.6348 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050758 | 0.050758 | 0.050758 | 0.0 | 0.51 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18585 | 0.18585 | 0.18585 | 0.0 | 1.88 Other | | 0.03109 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17434.476 -17434.476 -17615.799 -17615.799 350.78032 350.78032 44340.716 44340.716 -2387.2983 -2387.2983 2000 -17453.28 -17453.28 -17624.153 -17624.153 330.56659 330.56659 44236.552 44236.552 172.21832 172.21832 Loop time of 10.5985 on 1 procs for 1000 steps with 4000 atoms Performance: 8.152 ns/day, 2.944 hours/ns, 94.353 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.341 | 10.341 | 10.341 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062038 | 0.062038 | 0.062038 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17751 | 0.17751 | 0.17751 | 0.0 | 1.67 Other | | 0.01841 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533656 ave 533656 max 533656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533656 Ave neighs/atom = 133.414 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17453.28 -17453.28 -17624.153 -17624.153 330.56659 330.56659 44236.552 44236.552 172.21832 172.21832 3000 -17442.769 -17442.769 -17616.549 -17616.549 336.18969 336.18969 44311.901 44311.901 -1522.7251 -1522.7251 Loop time of 10.0211 on 1 procs for 1000 steps with 4000 atoms Performance: 8.622 ns/day, 2.784 hours/ns, 99.790 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.809 | 9.809 | 9.809 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0386 | 0.0386 | 0.0386 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15533 | 0.15533 | 0.15533 | 0.0 | 1.55 Other | | 0.0181 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534400 ave 534400 max 534400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534400 Ave neighs/atom = 133.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17442.769 -17442.769 -17616.549 -17616.549 336.18969 336.18969 44311.901 44311.901 -1522.7251 -1522.7251 4000 -17448.503 -17448.503 -17624.699 -17624.699 340.86229 340.86229 44233.676 44233.676 428.38028 428.38028 Loop time of 9.86634 on 1 procs for 1000 steps with 4000 atoms Performance: 8.757 ns/day, 2.741 hours/ns, 101.355 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.656 | 9.656 | 9.656 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038242 | 0.038242 | 0.038242 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 1.56 Other | | 0.01797 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533596 ave 533596 max 533596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533596 Ave neighs/atom = 133.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17448.503 -17448.503 -17624.699 -17624.699 340.86229 340.86229 44233.676 44233.676 428.38028 428.38028 5000 -17444.542 -17444.542 -17617.969 -17617.969 335.50588 335.50588 44255.155 44255.155 505.36538 505.36538 Loop time of 9.96125 on 1 procs for 1000 steps with 4000 atoms Performance: 8.674 ns/day, 2.767 hours/ns, 100.389 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.749 | 9.749 | 9.749 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038562 | 0.038562 | 0.038562 | 0.0 | 0.39 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.15556 | 0.15556 | 0.15556 | 0.0 | 1.56 Other | | 0.01803 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534248 ave 534248 max 534248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534248 Ave neighs/atom = 133.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.774320826842, Press = 1167.27405383601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17444.542 -17444.542 -17617.969 -17617.969 335.50588 335.50588 44255.155 44255.155 505.36538 505.36538 6000 -17449.383 -17449.383 -17618.911 -17618.911 327.96241 327.96241 44286.418 44286.418 -1022.7127 -1022.7127 Loop time of 9.87673 on 1 procs for 1000 steps with 4000 atoms Performance: 8.748 ns/day, 2.744 hours/ns, 101.248 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6621 | 9.6621 | 9.6621 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038173 | 0.038173 | 0.038173 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 1.60 Other | | 0.0179 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533840 ave 533840 max 533840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533840 Ave neighs/atom = 133.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.86700761029, Press = 12.7627631926709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.383 -17449.383 -17618.911 -17618.911 327.96241 327.96241 44286.418 44286.418 -1022.7127 -1022.7127 7000 -17444.981 -17444.981 -17612.848 -17612.848 324.7512 324.7512 44212.313 44212.313 2503.7498 2503.7498 Loop time of 10.0045 on 1 procs for 1000 steps with 4000 atoms Performance: 8.636 ns/day, 2.779 hours/ns, 99.955 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7877 | 9.7877 | 9.7877 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038369 | 0.038369 | 0.038369 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1603 | 0.1603 | 0.1603 | 0.0 | 1.60 Other | | 0.01809 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533994 ave 533994 max 533994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533994 Ave neighs/atom = 133.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.331070140279, Press = 34.5229702645956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17444.981 -17444.981 -17612.848 -17612.848 324.7512 324.7512 44212.313 44212.313 2503.7498 2503.7498 8000 -17445.378 -17445.378 -17616.055 -17616.055 330.1857 330.1857 44318.866 44318.866 -1738.0753 -1738.0753 Loop time of 9.78705 on 1 procs for 1000 steps with 4000 atoms Performance: 8.828 ns/day, 2.719 hours/ns, 102.176 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.573 | 9.573 | 9.573 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038009 | 0.038009 | 0.038009 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15815 | 0.15815 | 0.15815 | 0.0 | 1.62 Other | | 0.01784 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533856 ave 533856 max 533856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533856 Ave neighs/atom = 133.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.091577527446, Press = 12.8927125945048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17445.378 -17445.378 -17616.055 -17616.055 330.1857 330.1857 44318.866 44318.866 -1738.0753 -1738.0753 9000 -17456.62 -17456.62 -17623.42 -17623.42 322.68624 322.68624 44208.053 44208.053 1373.2637 1373.2637 Loop time of 10.0059 on 1 procs for 1000 steps with 4000 atoms Performance: 8.635 ns/day, 2.779 hours/ns, 99.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7895 | 9.7895 | 9.7895 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038414 | 0.038414 | 0.038414 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1597 | 0.1597 | 0.1597 | 0.0 | 1.60 Other | | 0.01822 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533456 ave 533456 max 533456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533456 Ave neighs/atom = 133.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907677596653, Press = 11.7375774637933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17456.62 -17456.62 -17623.42 -17623.42 322.68624 322.68624 44208.053 44208.053 1373.2637 1373.2637 10000 -17446.147 -17446.147 -17619.415 -17619.415 335.1988 335.1988 44257.639 44257.639 183.16148 183.16148 Loop time of 9.85436 on 1 procs for 1000 steps with 4000 atoms Performance: 8.768 ns/day, 2.737 hours/ns, 101.478 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6395 | 9.6395 | 9.6395 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038232 | 0.038232 | 0.038232 | 0.0 | 0.39 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 1.61 Other | | 0.01805 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534158 ave 534158 max 534158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534158 Ave neighs/atom = 133.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.582412656005, Press = 12.743706984473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17446.147 -17446.147 -17619.415 -17619.415 335.1988 335.1988 44257.639 44257.639 183.16148 183.16148 11000 -17450.329 -17450.329 -17620.307 -17620.307 328.83326 328.83326 44272.621 44272.621 -584.83581 -584.83581 Loop time of 9.92087 on 1 procs for 1000 steps with 4000 atoms Performance: 8.709 ns/day, 2.756 hours/ns, 100.798 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7028 | 9.7028 | 9.7028 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038294 | 0.038294 | 0.038294 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16167 | 0.16167 | 0.16167 | 0.0 | 1.63 Other | | 0.01806 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533918 ave 533918 max 533918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533918 Ave neighs/atom = 133.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.444871665793, Press = 3.69342386479137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17450.329 -17450.329 -17620.307 -17620.307 328.83326 328.83326 44272.621 44272.621 -584.83581 -584.83581 12000 -17445.844 -17445.844 -17619.078 -17619.078 335.1326 335.1326 44226.117 44226.117 1311.853 1311.853 Loop time of 10.1094 on 1 procs for 1000 steps with 4000 atoms Performance: 8.546 ns/day, 2.808 hours/ns, 98.917 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8904 | 9.8904 | 9.8904 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038792 | 0.038792 | 0.038792 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16173 | 0.16173 | 0.16173 | 0.0 | 1.60 Other | | 0.01851 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533954 ave 533954 max 533954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533954 Ave neighs/atom = 133.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.297073433745, Press = 16.4237958699666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17445.844 -17445.844 -17619.078 -17619.078 335.1326 335.1326 44226.117 44226.117 1311.853 1311.853 13000 -17449.803 -17449.803 -17619.872 -17619.872 329.0099 329.0099 44330.321 44330.321 -2728.3306 -2728.3306 Loop time of 10.0646 on 1 procs for 1000 steps with 4000 atoms Performance: 8.585 ns/day, 2.796 hours/ns, 99.359 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8467 | 9.8467 | 9.8467 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038776 | 0.038776 | 0.038776 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16067 | 0.16067 | 0.16067 | 0.0 | 1.60 Other | | 0.01835 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534092 ave 534092 max 534092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534092 Ave neighs/atom = 133.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.305225003679, Press = 0.875819242237019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17449.803 -17449.803 -17619.872 -17619.872 329.0099 329.0099 44330.321 44330.321 -2728.3306 -2728.3306 14000 -17445.18 -17445.18 -17619.946 -17619.946 338.09705 338.09705 44204.204 44204.204 2012.3677 2012.3677 Loop time of 9.79453 on 1 procs for 1000 steps with 4000 atoms Performance: 8.821 ns/day, 2.721 hours/ns, 102.098 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5798 | 9.5798 | 9.5798 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038383 | 0.038383 | 0.038383 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15831 | 0.15831 | 0.15831 | 0.0 | 1.62 Other | | 0.01804 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533790 ave 533790 max 533790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533790 Ave neighs/atom = 133.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.350820284337, Press = 3.27701611645472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17445.18 -17445.18 -17619.946 -17619.946 338.09705 338.09705 44204.204 44204.204 2012.3677 2012.3677 15000 -17452.097 -17452.097 -17623.196 -17623.196 331.00286 331.00286 44278.985 44278.985 -1203.9451 -1203.9451 Loop time of 9.76733 on 1 procs for 1000 steps with 4000 atoms Performance: 8.846 ns/day, 2.713 hours/ns, 102.382 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5538 | 9.5538 | 9.5538 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038004 | 0.038004 | 0.038004 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15768 | 0.15768 | 0.15768 | 0.0 | 1.61 Other | | 0.01783 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534204 ave 534204 max 534204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534204 Ave neighs/atom = 133.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.225584957196, Press = 9.9773816641614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17452.097 -17452.097 -17623.196 -17623.196 331.00286 331.00286 44278.985 44278.985 -1203.9451 -1203.9451 16000 -17445.175 -17445.175 -17618.184 -17618.184 334.69892 334.69892 44246.545 44246.545 706.26222 706.26222 Loop time of 9.63753 on 1 procs for 1000 steps with 4000 atoms Performance: 8.965 ns/day, 2.677 hours/ns, 103.761 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4256 | 9.4256 | 9.4256 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037611 | 0.037611 | 0.037611 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15641 | 0.15641 | 0.15641 | 0.0 | 1.62 Other | | 0.01793 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534068 ave 534068 max 534068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534068 Ave neighs/atom = 133.517 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.244878468561, Press = 0.448556513867367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17445.175 -17445.175 -17618.184 -17618.184 334.69892 334.69892 44246.545 44246.545 706.26222 706.26222 17000 -17451.209 -17451.209 -17620.262 -17620.262 327.04289 327.04289 44249.407 44249.407 285.8677 285.8677 Loop time of 9.6414 on 1 procs for 1000 steps with 4000 atoms Performance: 8.961 ns/day, 2.678 hours/ns, 103.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4296 | 9.4296 | 9.4296 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037366 | 0.037366 | 0.037366 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15657 | 0.15657 | 0.15657 | 0.0 | 1.62 Other | | 0.01779 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533976 ave 533976 max 533976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533976 Ave neighs/atom = 133.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.173132222448, Press = 7.61207523944096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.209 -17451.209 -17620.262 -17620.262 327.04289 327.04289 44249.407 44249.407 285.8677 285.8677 18000 -17440.771 -17440.771 -17616.858 -17616.858 340.65305 340.65305 44292.846 44292.846 -729.46183 -729.46183 Loop time of 9.6913 on 1 procs for 1000 steps with 4000 atoms Performance: 8.915 ns/day, 2.692 hours/ns, 103.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4799 | 9.4799 | 9.4799 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037515 | 0.037515 | 0.037515 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15622 | 0.15622 | 0.15622 | 0.0 | 1.61 Other | | 0.01768 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533924 ave 533924 max 533924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533924 Ave neighs/atom = 133.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.317479454246, Press = 2.37746932317271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17440.771 -17440.771 -17616.858 -17616.858 340.65305 340.65305 44292.846 44292.846 -729.46183 -729.46183 19000 -17449.664 -17449.664 -17622.459 -17622.459 334.28327 334.28327 44239.524 44239.524 418.774 418.774 Loop time of 9.66032 on 1 procs for 1000 steps with 4000 atoms Performance: 8.944 ns/day, 2.683 hours/ns, 103.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4492 | 9.4492 | 9.4492 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037517 | 0.037517 | 0.037517 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15589 | 0.15589 | 0.15589 | 0.0 | 1.61 Other | | 0.01771 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533540 ave 533540 max 533540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533540 Ave neighs/atom = 133.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.431038028615, Press = 2.61010271482008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17449.664 -17449.664 -17622.459 -17622.459 334.28327 334.28327 44239.524 44239.524 418.774 418.774 20000 -17447.582 -17447.582 -17618.434 -17618.434 330.52611 330.52611 44262.252 44262.252 -78.960081 -78.960081 Loop time of 9.42 on 1 procs for 1000 steps with 4000 atoms Performance: 9.172 ns/day, 2.617 hours/ns, 106.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2107 | 9.2107 | 9.2107 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037565 | 0.037565 | 0.037565 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1543 | 0.1543 | 0.1543 | 0.0 | 1.64 Other | | 0.01737 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534076 ave 534076 max 534076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534076 Ave neighs/atom = 133.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.499981754867, Press = 4.66865957121005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17447.582 -17447.582 -17618.434 -17618.434 330.52611 330.52611 44262.252 44262.252 -78.960081 -78.960081 21000 -17449.615 -17449.615 -17617.759 -17617.759 325.28547 325.28547 44296.72 44296.72 -1248.3556 -1248.3556 Loop time of 9.27806 on 1 procs for 1000 steps with 4000 atoms Performance: 9.312 ns/day, 2.577 hours/ns, 107.781 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0718 | 9.0718 | 9.0718 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036566 | 0.036566 | 0.036566 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1526 | 0.1526 | 0.1526 | 0.0 | 1.64 Other | | 0.01708 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534036 ave 534036 max 534036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534036 Ave neighs/atom = 133.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.409544519692, Press = 0.822691753126494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17449.615 -17449.615 -17617.759 -17617.759 325.28547 325.28547 44296.72 44296.72 -1248.3556 -1248.3556 22000 -17446.865 -17446.865 -17621.299 -17621.299 337.45381 337.45381 44196.973 44196.973 2209.9784 2209.9784 Loop time of 9.3158 on 1 procs for 1000 steps with 4000 atoms Performance: 9.275 ns/day, 2.588 hours/ns, 107.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1081 | 9.1081 | 9.1081 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036551 | 0.036551 | 0.036551 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 1.65 Other | | 0.01719 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533812 ave 533812 max 533812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533812 Ave neighs/atom = 133.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.40708231985, Press = 4.415797504905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17446.865 -17446.865 -17621.299 -17621.299 337.45381 337.45381 44196.973 44196.973 2209.9784 2209.9784 23000 -17446.23 -17446.23 -17616.934 -17616.934 330.23675 330.23675 44280.072 44280.072 -457.96896 -457.96896 Loop time of 8.84648 on 1 procs for 1000 steps with 4000 atoms Performance: 9.767 ns/day, 2.457 hours/ns, 113.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6474 | 8.6474 | 8.6474 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034998 | 0.034998 | 0.034998 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14767 | 0.14767 | 0.14767 | 0.0 | 1.67 Other | | 0.01639 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534164 ave 534164 max 534164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534164 Ave neighs/atom = 133.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.420683742395, Press = 3.92799809353076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17446.23 -17446.23 -17616.934 -17616.934 330.23675 330.23675 44280.072 44280.072 -457.96896 -457.96896 24000 -17448.503 -17448.503 -17619.654 -17619.654 331.10451 331.10451 44223.181 44223.181 1358.4918 1358.4918 Loop time of 8.95413 on 1 procs for 1000 steps with 4000 atoms Performance: 9.649 ns/day, 2.487 hours/ns, 111.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7527 | 8.7527 | 8.7527 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 0.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14954 | 0.14954 | 0.14954 | 0.0 | 1.67 Other | | 0.0167 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533784 ave 533784 max 533784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533784 Ave neighs/atom = 133.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.559746825857, Press = 1.01867378255427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17448.503 -17448.503 -17619.654 -17619.654 331.10451 331.10451 44223.181 44223.181 1358.4918 1358.4918 25000 -17444.17 -17444.17 -17619.003 -17619.003 338.22587 338.22587 44260.723 44260.723 -1.9077324 -1.9077324 Loop time of 8.83238 on 1 procs for 1000 steps with 4000 atoms Performance: 9.782 ns/day, 2.453 hours/ns, 113.220 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6325 | 8.6325 | 8.6325 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034752 | 0.034752 | 0.034752 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14857 | 0.14857 | 0.14857 | 0.0 | 1.68 Other | | 0.01652 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534126 ave 534126 max 534126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534126 Ave neighs/atom = 133.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.587387297392, Press = 7.51968231193125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17444.17 -17444.17 -17619.003 -17619.003 338.22587 338.22587 44260.723 44260.723 -1.9077324 -1.9077324 26000 -17447.132 -17447.132 -17618.358 -17618.358 331.24732 331.24732 44289.823 44289.823 -985.21802 -985.21802 Loop time of 9.12271 on 1 procs for 1000 steps with 4000 atoms Performance: 9.471 ns/day, 2.534 hours/ns, 109.617 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9186 | 8.9186 | 8.9186 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035679 | 0.035679 | 0.035679 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1516 | 0.1516 | 0.1516 | 0.0 | 1.66 Other | | 0.01682 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534198 ave 534198 max 534198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534198 Ave neighs/atom = 133.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.56080319165, Press = -0.713406730341859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17447.132 -17447.132 -17618.358 -17618.358 331.24732 331.24732 44289.823 44289.823 -985.21802 -985.21802 27000 -17441.79 -17441.79 -17617.358 -17617.358 339.64742 339.64742 44230.271 44230.271 1520.5462 1520.5462 Loop time of 9.14753 on 1 procs for 1000 steps with 4000 atoms Performance: 9.445 ns/day, 2.541 hours/ns, 109.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.944 | 8.944 | 8.944 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03564 | 0.03564 | 0.03564 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15117 | 0.15117 | 0.15117 | 0.0 | 1.65 Other | | 0.01672 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533822 ave 533822 max 533822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533822 Ave neighs/atom = 133.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.576807110901, Press = 3.65282920824871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17441.79 -17441.79 -17617.358 -17617.358 339.64742 339.64742 44230.271 44230.271 1520.5462 1520.5462 28000 -17448.459 -17448.459 -17619.482 -17619.482 330.85491 330.85491 44295.672 44295.672 -1320.6976 -1320.6976 Loop time of 8.67893 on 1 procs for 1000 steps with 4000 atoms Performance: 9.955 ns/day, 2.411 hours/ns, 115.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4817 | 8.4817 | 8.4817 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034717 | 0.034717 | 0.034717 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14629 | 0.14629 | 0.14629 | 0.0 | 1.69 Other | | 0.01623 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534002 ave 534002 max 534002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534002 Ave neighs/atom = 133.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.66239291184, Press = 1.36594774921734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17448.459 -17448.459 -17619.482 -17619.482 330.85491 330.85491 44295.672 44295.672 -1320.6976 -1320.6976 29000 -17441.926 -17441.926 -17618.585 -17618.585 341.75838 341.75838 44219.77 44219.77 1763.5039 1763.5039 Loop time of 9.46468 on 1 procs for 1000 steps with 4000 atoms Performance: 9.129 ns/day, 2.629 hours/ns, 105.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2562 | 9.2562 | 9.2562 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036609 | 0.036609 | 0.036609 | 0.0 | 0.39 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 1.63 Other | | 0.01735 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534000 ave 534000 max 534000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534000 Ave neighs/atom = 133.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770544011052, Press = 2.49558660894526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17441.926 -17441.926 -17618.585 -17618.585 341.75838 341.75838 44219.77 44219.77 1763.5039 1763.5039 30000 -17450.509 -17450.509 -17619.984 -17619.984 327.86075 327.86075 44293.395 44293.395 -1421.8245 -1421.8245 Loop time of 8.8315 on 1 procs for 1000 steps with 4000 atoms Performance: 9.783 ns/day, 2.453 hours/ns, 113.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6329 | 8.6329 | 8.6329 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034585 | 0.034585 | 0.034585 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1476 | 0.1476 | 0.1476 | 0.0 | 1.67 Other | | 0.01639 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533958 ave 533958 max 533958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533958 Ave neighs/atom = 133.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829611751588, Press = 2.88817319837245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17450.509 -17450.509 -17619.984 -17619.984 327.86075 327.86075 44293.395 44293.395 -1421.8245 -1421.8245 31000 -17445.212 -17445.212 -17615.99 -17615.99 330.38151 330.38151 44264.689 44264.689 203.19953 203.19953 Loop time of 8.74094 on 1 procs for 1000 steps with 4000 atoms Performance: 9.885 ns/day, 2.428 hours/ns, 114.404 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5429 | 8.5429 | 8.5429 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034421 | 0.034421 | 0.034421 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 1.69 Other | | 0.01605 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533790 ave 533790 max 533790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533790 Ave neighs/atom = 133.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.867608749111, Press = 1.8789266731903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17445.212 -17445.212 -17615.99 -17615.99 330.38151 330.38151 44264.689 44264.689 203.19953 203.19953 32000 -17447.918 -17447.918 -17619.092 -17619.092 331.1492 331.1492 44255.138 44255.138 268.46284 268.46284 Loop time of 8.61642 on 1 procs for 1000 steps with 4000 atoms Performance: 10.027 ns/day, 2.393 hours/ns, 116.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4209 | 8.4209 | 8.4209 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033935 | 0.033935 | 0.033935 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14567 | 0.14567 | 0.14567 | 0.0 | 1.69 Other | | 0.01586 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533948 ave 533948 max 533948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533948 Ave neighs/atom = 133.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.886808528612, Press = 1.05781616383388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17447.918 -17447.918 -17619.092 -17619.092 331.1492 331.1492 44255.138 44255.138 268.46284 268.46284 33000 -17443.087 -17443.087 -17615.75 -17615.75 334.02795 334.02795 44283.308 44283.308 -355.35051 -355.35051 Loop time of 8.34427 on 1 procs for 1000 steps with 4000 atoms Performance: 10.354 ns/day, 2.318 hours/ns, 119.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1524 | 8.1524 | 8.1524 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033118 | 0.033118 | 0.033118 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1431 | 0.1431 | 0.1431 | 0.0 | 1.71 Other | | 0.0156 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533978 ave 533978 max 533978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533978 Ave neighs/atom = 133.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.962633685017, Press = 1.94994400213046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17443.087 -17443.087 -17615.75 -17615.75 334.02795 334.02795 44283.308 44283.308 -355.35051 -355.35051 34000 -17449.162 -17449.162 -17619.068 -17619.068 328.69407 328.69407 44236.057 44236.057 861.10309 861.10309 Loop time of 8.51314 on 1 procs for 1000 steps with 4000 atoms Performance: 10.149 ns/day, 2.365 hours/ns, 117.465 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.319 | 8.319 | 8.319 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033721 | 0.033721 | 0.033721 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14451 | 0.14451 | 0.14451 | 0.0 | 1.70 Other | | 0.01588 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533632 ave 533632 max 533632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533632 Ave neighs/atom = 133.408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.942149600242, Press = 1.34347732607189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17449.162 -17449.162 -17619.068 -17619.068 328.69407 328.69407 44236.057 44236.057 861.10309 861.10309 35000 -17447.349 -17447.349 -17617.107 -17617.107 328.40931 328.40931 44296.218 44296.218 -1221.5213 -1221.5213 Loop time of 8.30619 on 1 procs for 1000 steps with 4000 atoms Performance: 10.402 ns/day, 2.307 hours/ns, 120.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.115 | 8.115 | 8.115 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033298 | 0.033298 | 0.033298 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14232 | 0.14232 | 0.14232 | 0.0 | 1.71 Other | | 0.01554 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533902 ave 533902 max 533902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533902 Ave neighs/atom = 133.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919982456129, Press = 1.62632764147482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17447.349 -17447.349 -17617.107 -17617.107 328.40931 328.40931 44296.218 44296.218 -1221.5213 -1221.5213 36000 -17456.968 -17456.968 -17624.05 -17624.05 323.23213 323.23213 44179.802 44179.802 2379.4874 2379.4874 Loop time of 8.2841 on 1 procs for 1000 steps with 4000 atoms Performance: 10.430 ns/day, 2.301 hours/ns, 120.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0917 | 8.0917 | 8.0917 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033233 | 0.033233 | 0.033233 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14367 | 0.14367 | 0.14367 | 0.0 | 1.73 Other | | 0.01551 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533820 ave 533820 max 533820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533820 Ave neighs/atom = 133.455 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.876855791913, Press = -1.1700940402202e-05 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17456.968 -17456.968 -17624.05 -17624.05 323.23213 323.23213 44179.802 44179.802 2379.4874 2379.4874 37000 -17447.213 -17447.213 -17621.269 -17621.269 336.72364 336.72364 44270.807 44270.807 -427.34744 -427.34744 Loop time of 8.86237 on 1 procs for 1000 steps with 4000 atoms Performance: 9.749 ns/day, 2.462 hours/ns, 112.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6575 | 8.6575 | 8.6575 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035749 | 0.035749 | 0.035749 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15029 | 0.15029 | 0.15029 | 0.0 | 1.70 Other | | 0.01876 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534224 ave 534224 max 534224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534224 Ave neighs/atom = 133.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829492402301, Press = 3.0969604135173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17447.213 -17447.213 -17621.269 -17621.269 336.72364 336.72364 44270.807 44270.807 -427.34744 -427.34744 38000 -17444.487 -17444.487 -17616.867 -17616.867 333.48167 333.48167 44261.659 44261.659 320.52585 320.52585 Loop time of 8.92174 on 1 procs for 1000 steps with 4000 atoms Performance: 9.684 ns/day, 2.478 hours/ns, 112.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7198 | 8.7198 | 8.7198 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035511 | 0.035511 | 0.035511 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 1.68 Other | | 0.01671 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533808 ave 533808 max 533808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533808 Ave neighs/atom = 133.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.859616901528, Press = 0.0757467492255975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17444.487 -17444.487 -17616.867 -17616.867 333.48167 333.48167 44261.659 44261.659 320.52585 320.52585 39000 -17449.031 -17449.031 -17618.826 -17618.826 328.48076 328.48076 44244.252 44244.252 653.69862 653.69862 Loop time of 8.73094 on 1 procs for 1000 steps with 4000 atoms Performance: 9.896 ns/day, 2.425 hours/ns, 114.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5337 | 8.5337 | 8.5337 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03414 | 0.03414 | 0.03414 | 0.0 | 0.39 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14708 | 0.14708 | 0.14708 | 0.0 | 1.68 Other | | 0.01598 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533806 ave 533806 max 533806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533806 Ave neighs/atom = 133.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.852110972976, Press = 1.87370274107641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17449.031 -17449.031 -17618.826 -17618.826 328.48076 328.48076 44244.252 44244.252 653.69862 653.69862 40000 -17443.118 -17443.118 -17617.54 -17617.54 337.43132 337.43132 44287.957 44287.957 -703.61516 -703.61516 Loop time of 8.22984 on 1 procs for 1000 steps with 4000 atoms Performance: 10.498 ns/day, 2.286 hours/ns, 121.509 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0391 | 8.0391 | 8.0391 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033121 | 0.033121 | 0.033121 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 1.72 Other | | 0.01561 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534036 ave 534036 max 534036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534036 Ave neighs/atom = 133.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.900089456535, Press = 0.877254640299729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17443.118 -17443.118 -17617.54 -17617.54 337.43132 337.43132 44287.957 44287.957 -703.61516 -703.61516 41000 -17450.981 -17450.981 -17622.5 -17622.5 331.81396 331.81396 44230.849 44230.849 709.64355 709.64355 Loop time of 8.33498 on 1 procs for 1000 steps with 4000 atoms Performance: 10.366 ns/day, 2.315 hours/ns, 119.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1423 | 8.1423 | 8.1423 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033492 | 0.033492 | 0.033492 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14354 | 0.14354 | 0.14354 | 0.0 | 1.72 Other | | 0.01559 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533842 ave 533842 max 533842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533842 Ave neighs/atom = 133.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910211375101, Press = 1.63057859569027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17450.981 -17450.981 -17622.5 -17622.5 331.81396 331.81396 44230.849 44230.849 709.64355 709.64355 42000 -17444.257 -17444.257 -17617.1 -17617.1 334.3753 334.3753 44270.065 44270.065 -16.934452 -16.934452 Loop time of 8.35333 on 1 procs for 1000 steps with 4000 atoms Performance: 10.343 ns/day, 2.320 hours/ns, 119.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1599 | 8.1599 | 8.1599 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033695 | 0.033695 | 0.033695 | 0.0 | 0.40 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14408 | 0.14408 | 0.14408 | 0.0 | 1.72 Other | | 0.01564 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534174 ave 534174 max 534174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534174 Ave neighs/atom = 133.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.893398373987, Press = 0.944195326203826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17444.257 -17444.257 -17617.1 -17617.1 334.3753 334.3753 44270.065 44270.065 -16.934452 -16.934452 43000 -17446.129 -17446.129 -17616.962 -17616.962 330.48809 330.48809 44274.683 44274.683 -134.11001 -134.11001 Loop time of 8.74602 on 1 procs for 1000 steps with 4000 atoms Performance: 9.879 ns/day, 2.429 hours/ns, 114.338 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5469 | 8.5469 | 8.5469 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034621 | 0.034621 | 0.034621 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14806 | 0.14806 | 0.14806 | 0.0 | 1.69 Other | | 0.01641 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533788 ave 533788 max 533788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533788 Ave neighs/atom = 133.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895953348169, Press = 1.92827317356534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17446.129 -17446.129 -17616.962 -17616.962 330.48809 330.48809 44274.683 44274.683 -134.11001 -134.11001 44000 -17446.025 -17446.025 -17618.674 -17618.674 334.00203 334.00203 44282.337 44282.337 -779.84282 -779.84282 Loop time of 8.58348 on 1 procs for 1000 steps with 4000 atoms Performance: 10.066 ns/day, 2.384 hours/ns, 116.503 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3862 | 8.3862 | 8.3862 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034435 | 0.034435 | 0.034435 | 0.0 | 0.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14672 | 0.14672 | 0.14672 | 0.0 | 1.71 Other | | 0.01613 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533690 ave 533690 max 533690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533690 Ave neighs/atom = 133.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.967021277771, Press = 0.207407558523914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17446.025 -17446.025 -17618.674 -17618.674 334.00203 334.00203 44282.337 44282.337 -779.84282 -779.84282 45000 -17443.888 -17443.888 -17619.952 -17619.952 340.60724 340.60724 44241.341 44241.341 764.91965 764.91965 Loop time of 8.79851 on 1 procs for 1000 steps with 4000 atoms Performance: 9.820 ns/day, 2.444 hours/ns, 113.656 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5944 | 8.5944 | 8.5944 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034965 | 0.034965 | 0.034965 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15257 | 0.15257 | 0.15257 | 0.0 | 1.73 Other | | 0.01652 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533948 ave 533948 max 533948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533948 Ave neighs/atom = 133.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.99012804085, Press = 1.5657621597651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17443.888 -17443.888 -17619.952 -17619.952 340.60724 340.60724 44241.341 44241.341 764.91965 764.91965 46000 -17449.911 -17449.911 -17621.195 -17621.195 331.35996 331.35996 44300.046 44300.046 -1804.0459 -1804.0459 Loop time of 8.16826 on 1 procs for 1000 steps with 4000 atoms Performance: 10.578 ns/day, 2.269 hours/ns, 122.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9782 | 7.9782 | 7.9782 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03254 | 0.03254 | 0.03254 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14219 | 0.14219 | 0.14219 | 0.0 | 1.74 Other | | 0.01526 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533956 ave 533956 max 533956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533956 Ave neighs/atom = 133.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.038515755177, Press = 0.36398948419952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17449.911 -17449.911 -17621.195 -17621.195 331.35996 331.35996 44300.046 44300.046 -1804.0459 -1804.0459 47000 -17445.613 -17445.613 -17618.968 -17618.968 335.36531 335.36531 44185.52 44185.52 2929.7524 2929.7524 Loop time of 8.44251 on 1 procs for 1000 steps with 4000 atoms Performance: 10.234 ns/day, 2.345 hours/ns, 118.448 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2491 | 8.2491 | 8.2491 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033302 | 0.033302 | 0.033302 | 0.0 | 0.39 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14446 | 0.14446 | 0.14446 | 0.0 | 1.71 Other | | 0.01558 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534072 ave 534072 max 534072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534072 Ave neighs/atom = 133.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.046863040269, Press = 1.67875007582759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17445.613 -17445.613 -17618.968 -17618.968 335.36531 335.36531 44185.52 44185.52 2929.7524 2929.7524 48000 -17447.082 -17447.082 -17617.058 -17617.058 328.8303 328.8303 44299.641 44299.641 -1175.9554 -1175.9554 Loop time of 7.71911 on 1 procs for 1000 steps with 4000 atoms Performance: 11.193 ns/day, 2.144 hours/ns, 129.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5362 | 7.5362 | 7.5362 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031263 | 0.031263 | 0.031263 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13707 | 0.13707 | 0.13707 | 0.0 | 1.78 Other | | 0.01458 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534106 ave 534106 max 534106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534106 Ave neighs/atom = 133.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.064026688113, Press = 2.0758253762309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17447.082 -17447.082 -17617.058 -17617.058 328.8303 328.8303 44299.641 44299.641 -1175.9554 -1175.9554 49000 -17454.589 -17454.589 -17624.659 -17624.659 329.01224 329.01224 44241.843 44241.843 26.610841 26.610841 Loop time of 7.82106 on 1 procs for 1000 steps with 4000 atoms Performance: 11.047 ns/day, 2.173 hours/ns, 127.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6365 | 7.6365 | 7.6365 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031611 | 0.031611 | 0.031611 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13822 | 0.13822 | 0.13822 | 0.0 | 1.77 Other | | 0.01468 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533610 ave 533610 max 533610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533610 Ave neighs/atom = 133.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.016559910762, Press = 0.97184323354045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17454.589 -17454.589 -17624.659 -17624.659 329.01224 329.01224 44241.843 44241.843 26.610841 26.610841 50000 -17446.93 -17446.93 -17617.52 -17617.52 330.01717 330.01717 44259.054 44259.054 304.92937 304.92937 Loop time of 7.80021 on 1 procs for 1000 steps with 4000 atoms Performance: 11.077 ns/day, 2.167 hours/ns, 128.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6166 | 7.6166 | 7.6166 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031594 | 0.031594 | 0.031594 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13743 | 0.13743 | 0.13743 | 0.0 | 1.76 Other | | 0.0146 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534204 ave 534204 max 534204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534204 Ave neighs/atom = 133.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.00924014932, Press = 1.55208176696624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17446.93 -17446.93 -17617.52 -17617.52 330.01717 330.01717 44259.054 44259.054 304.92937 304.92937 51000 -17447.782 -17447.782 -17619.262 -17619.262 331.73958 331.73958 44273.266 44273.266 -507.03202 -507.03202 Loop time of 8.25136 on 1 procs for 1000 steps with 4000 atoms Performance: 10.471 ns/day, 2.292 hours/ns, 121.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0607 | 8.0607 | 8.0607 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032604 | 0.032604 | 0.032604 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14263 | 0.14263 | 0.14263 | 0.0 | 1.73 Other | | 0.01543 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533786 ave 533786 max 533786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533786 Ave neighs/atom = 133.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.984048191853, Press = 0.574809716595278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17447.782 -17447.782 -17619.262 -17619.262 331.73958 331.73958 44273.266 44273.266 -507.03202 -507.03202 52000 -17447.149 -17447.149 -17619.037 -17619.037 332.52921 332.52921 44238.435 44238.435 879.50057 879.50057 Loop time of 7.92226 on 1 procs for 1000 steps with 4000 atoms Performance: 10.906 ns/day, 2.201 hours/ns, 126.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7365 | 7.7365 | 7.7365 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03173 | 0.03173 | 0.03173 | 0.0 | 0.40 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1391 | 0.1391 | 0.1391 | 0.0 | 1.76 Other | | 0.01492 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533866 ave 533866 max 533866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533866 Ave neighs/atom = 133.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.988020555462, Press = 0.565362074294881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17447.149 -17447.149 -17619.037 -17619.037 332.52921 332.52921 44238.435 44238.435 879.50057 879.50057 53000 -17444.336 -17444.336 -17617.788 -17617.788 335.55397 335.55397 44245.285 44245.285 842.14686 842.14686 Loop time of 7.96536 on 1 procs for 1000 steps with 4000 atoms Performance: 10.847 ns/day, 2.213 hours/ns, 125.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7789 | 7.7789 | 7.7789 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031794 | 0.031794 | 0.031794 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13955 | 0.13955 | 0.13955 | 0.0 | 1.75 Other | | 0.01506 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533930 ave 533930 max 533930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533930 Ave neighs/atom = 133.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.981876188485, Press = 1.58653926825513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17444.336 -17444.336 -17617.788 -17617.788 335.55397 335.55397 44245.285 44245.285 842.14686 842.14686 54000 -17444.294 -17444.294 -17618.972 -17618.972 337.92699 337.92699 44275.285 44275.285 -466.74942 -466.74942 Loop time of 7.4386 on 1 procs for 1000 steps with 4000 atoms Performance: 11.615 ns/day, 2.066 hours/ns, 134.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2597 | 7.2597 | 7.2597 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030607 | 0.030607 | 0.030607 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13416 | 0.13416 | 0.13416 | 0.0 | 1.80 Other | | 0.01412 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533898 ave 533898 max 533898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533898 Ave neighs/atom = 133.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.949745937118, Press = 0.827565451148027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17444.294 -17444.294 -17618.972 -17618.972 337.92699 337.92699 44275.285 44275.285 -466.74942 -466.74942 55000 -17449.504 -17449.504 -17620.278 -17620.278 330.37399 330.37399 44254.192 44254.192 33.526336 33.526336 Loop time of 7.83556 on 1 procs for 1000 steps with 4000 atoms Performance: 11.027 ns/day, 2.177 hours/ns, 127.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6514 | 7.6514 | 7.6514 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031467 | 0.031467 | 0.031467 | 0.0 | 0.40 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13802 | 0.13802 | 0.13802 | 0.0 | 1.76 Other | | 0.01468 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533782 ave 533782 max 533782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533782 Ave neighs/atom = 133.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.940623858234, Press = 0.433431499428311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17449.504 -17449.504 -17620.278 -17620.278 330.37399 330.37399 44254.192 44254.192 33.526336 33.526336 56000 -17444.421 -17444.421 -17616.118 -17616.118 332.15921 332.15921 44227.446 44227.446 1633.5698 1633.5698 Loop time of 8.60228 on 1 procs for 1000 steps with 4000 atoms Performance: 10.044 ns/day, 2.390 hours/ns, 116.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4068 | 8.4068 | 8.4068 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033523 | 0.033523 | 0.033523 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14603 | 0.14603 | 0.14603 | 0.0 | 1.70 Other | | 0.01593 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534218 ave 534218 max 534218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534218 Ave neighs/atom = 133.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.950210355615, Press = 2.26422352291701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17444.421 -17444.421 -17616.118 -17616.118 332.15921 332.15921 44227.446 44227.446 1633.5698 1633.5698 57000 -17446.806 -17446.806 -17619.225 -17619.225 333.55726 333.55726 44306.714 44306.714 -1716.6975 -1716.6975 Loop time of 7.95315 on 1 procs for 1000 steps with 4000 atoms Performance: 10.864 ns/day, 2.209 hours/ns, 125.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7671 | 7.7671 | 7.7671 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031985 | 0.031985 | 0.031985 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13908 | 0.13908 | 0.13908 | 0.0 | 1.75 Other | | 0.01492 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534098 ave 534098 max 534098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534098 Ave neighs/atom = 133.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 44260.7069221051 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0