# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391749382019*${_u_distance} variable latticeconst_converted equal 3.521391749382019*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139174938202 Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.011 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_000 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 43665.9614516893 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9614516893*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9614516893 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.961 43665.961 3200.8996 3200.8996 1000 -17530.093 -17530.093 -17668.356 -17668.356 267.47983 267.47983 44119.697 44119.697 -2026.3006 -2026.3006 Loop time of 132.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.936 hours/ns, 7.520 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.76 | 132.76 | 132.76 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038847 | 0.038847 | 0.038847 | 0.0 | 0.03 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.15715 | 0.15715 | 0.15715 | 0.0 | 0.12 Other | | 0.01814 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.093 -17530.093 -17668.356 -17668.356 267.47983 267.47983 44119.697 44119.697 -2026.3006 -2026.3006 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64813 247.64813 44046.438 44046.438 1072.7765 1072.7765 Loop time of 129.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.068 hours/ns, 7.702 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.57 | 129.57 | 129.57 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05824 | 0.05824 | 0.05824 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.20106 | 0.20106 | 0.20106 | 0.0 | 0.15 Other | | 0.01833 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534974.0 ave 534974 max 534974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534974 Ave neighs/atom = 133.74350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64813 247.64813 44046.438 44046.438 1072.7765 1072.7765 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52539 253.52539 44068.269 44068.269 -111.50598 -111.50598 Loop time of 138.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.400 hours/ns, 7.234 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.95 | 137.95 | 137.95 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098559 | 0.098559 | 0.098559 | 0.0 | 0.07 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.17653 | 0.17653 | 0.17653 | 0.0 | 0.13 Other | | 0.01814 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534932.0 ave 534932 max 534932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534932 Ave neighs/atom = 133.73300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52539 253.52539 44068.269 44068.269 -111.50598 -111.50598 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.15949 -268.15949 Loop time of 141.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.611 ns/day, 39.292 hours/ns, 7.070 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.18 | 141.18 | 141.18 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038594 | 0.038594 | 0.038594 | 0.0 | 0.03 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.21597 | 0.21597 | 0.21597 | 0.0 | 0.15 Other | | 0.01809 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534976.0 ave 534976 max 534976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534976 Ave neighs/atom = 133.74400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.15949 -268.15949 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.5523 1228.5523 Loop time of 132.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.819 hours/ns, 7.544 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.31 | 132.31 | 132.31 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041127 | 0.041127 | 0.041127 | 0.0 | 0.03 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.17719 | 0.17719 | 0.17719 | 0.0 | 0.13 Other | | 0.01804 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534822.0 ave 534822 max 534822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534822 Ave neighs/atom = 133.70550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 250.913477012376, Press = -532.83206976272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.5523 1228.5523 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0544 -1397.0544 Loop time of 137.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.627 ns/day, 38.300 hours/ns, 7.253 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.66 | 137.66 | 137.66 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038526 | 0.038526 | 0.038526 | 0.0 | 0.03 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.16857 | 0.16857 | 0.16857 | 0.0 | 0.12 Other | | 0.01828 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535276.0 ave 535276 max 535276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535276 Ave neighs/atom = 133.81900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.808174781901, Press = -42.2789744728769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0544 -1397.0544 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.1704 1429.1704 Loop time of 133.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.645 ns/day, 37.218 hours/ns, 7.463 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.61 | 133.61 | 133.61 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078028 | 0.078028 | 0.078028 | 0.0 | 0.06 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.28145 | 0.28145 | 0.28145 | 0.0 | 0.21 Other | | 0.0182 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534718.0 ave 534718 max 534718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534718 Ave neighs/atom = 133.67950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.028788320362, Press = -5.41000168625331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.1704 1429.1704 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60337 259.60337 44076.851 44076.851 -566.33502 -566.33502 Loop time of 134.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.462 hours/ns, 7.415 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.62 | 134.62 | 134.62 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038553 | 0.038553 | 0.038553 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.19081 | 0.19081 | 0.19081 | 0.0 | 0.14 Other | | 0.0183 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535168.0 ave 535168 max 535168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535168 Ave neighs/atom = 133.79200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.007077201214, Press = -29.3109428521721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60337 259.60337 44076.851 44076.851 -566.33502 -566.33502 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26116 252.26116 44093.367 44093.367 -1040.9333 -1040.9333 Loop time of 137.914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.309 hours/ns, 7.251 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.67 | 137.67 | 137.67 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044313 | 0.044313 | 0.044313 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.18254 | 0.18254 | 0.18254 | 0.0 | 0.13 Other | | 0.01823 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535112.0 ave 535112 max 535112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535112 Ave neighs/atom = 133.77800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.578876927943, Press = -2.44062503516902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26116 252.26116 44093.367 44093.367 -1040.9333 -1040.9333 10000 -17536.06 -17536.06 -17667.104 -17667.104 253.51193 253.51193 44030.478 44030.478 1715.3701 1715.3701 Loop time of 134.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.643 ns/day, 37.335 hours/ns, 7.440 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.12 | 134.12 | 134.12 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046404 | 0.046404 | 0.046404 | 0.0 | 0.03 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.22006 | 0.22006 | 0.22006 | 0.0 | 0.16 Other | | 0.01802 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535074.0 ave 535074 max 535074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535074 Ave neighs/atom = 133.76850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.499438227905, Press = -9.90854762237846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17536.06 -17536.06 -17667.104 -17667.104 253.51193 253.51193 44030.478 44030.478 1715.3701 1715.3701 11000 -17536.5 -17536.5 -17665.642 -17665.642 249.83366 249.83366 44110.878 44110.878 -1599.8488 -1599.8488 Loop time of 136.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.632 ns/day, 37.973 hours/ns, 7.315 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.46 | 136.46 | 136.46 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038552 | 0.038552 | 0.038552 | 0.0 | 0.03 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18046 | 0.18046 | 0.18046 | 0.0 | 0.13 Other | | 0.01815 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535040.0 ave 535040 max 535040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535040 Ave neighs/atom = 133.76000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.498970314748, Press = -9.4412667947784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17536.5 -17536.5 -17665.642 -17665.642 249.83366 249.83366 44110.878 44110.878 -1599.8488 -1599.8488 12000 -17542.273 -17542.273 -17669.749 -17669.749 246.61161 246.61161 44038.665 44038.665 1017.9722 1017.9722 Loop time of 134.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.643 ns/day, 37.308 hours/ns, 7.446 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.07 | 134.07 | 134.07 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038329 | 0.038329 | 0.038329 | 0.0 | 0.03 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.18261 | 0.18261 | 0.18261 | 0.0 | 0.14 Other | | 0.01809 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534782.0 ave 534782 max 534782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534782 Ave neighs/atom = 133.69550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.509912824767, Press = -1.18164522163184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17542.273 -17542.273 -17669.749 -17669.749 246.61161 246.61161 44038.665 44038.665 1017.9722 1017.9722 13000 -17535.202 -17535.202 -17668.99 -17668.99 258.82235 258.82235 44075.23 44075.23 -283.88076 -283.88076 Loop time of 132.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.794 hours/ns, 7.550 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.19 | 132.19 | 132.19 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037843 | 0.037843 | 0.037843 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.20747 | 0.20747 | 0.20747 | 0.0 | 0.16 Other | | 0.01798 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535134.0 ave 535134 max 535134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535134 Ave neighs/atom = 133.78350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.470487625994, Press = -8.51138136853483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17535.202 -17535.202 -17668.99 -17668.99 258.82235 258.82235 44075.23 44075.23 -283.88076 -283.88076 14000 -17538.318 -17538.318 -17670.222 -17670.222 255.17697 255.17697 44077.547 44077.547 -569.28723 -569.28723 Loop time of 132.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.699 hours/ns, 7.569 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.8 | 131.8 | 131.8 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078657 | 0.078657 | 0.078657 | 0.0 | 0.06 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.20114 | 0.20114 | 0.20114 | 0.0 | 0.15 Other | | 0.03829 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535026.0 ave 535026 max 535026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535026 Ave neighs/atom = 133.75650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.424703454488, Press = -2.98642982799102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17538.318 -17538.318 -17670.222 -17670.222 255.17697 255.17697 44077.547 44077.547 -569.28723 -569.28723 15000 -17536.258 -17536.258 -17667.149 -17667.149 253.21798 253.21798 44044.571 44044.571 1116.9068 1116.9068 Loop time of 133.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.139 hours/ns, 7.480 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.45 | 133.45 | 133.45 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058422 | 0.058422 | 0.058422 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.17227 | 0.17227 | 0.17227 | 0.0 | 0.13 Other | | 0.01814 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534948.0 ave 534948 max 534948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534948 Ave neighs/atom = 133.73700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.35121161272, Press = -4.91570803770044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17536.258 -17536.258 -17667.149 -17667.149 253.21798 253.21798 44044.571 44044.571 1116.9068 1116.9068 16000 -17539.628 -17539.628 -17670.705 -17670.705 253.57736 253.57736 44129.338 44129.338 -2828.5573 -2828.5573 Loop time of 135.276 on 1 procs for 1000 steps with 4000 atoms Performance: 0.639 ns/day, 37.577 hours/ns, 7.392 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.96 | 134.96 | 134.96 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038231 | 0.038231 | 0.038231 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.24032 | 0.24032 | 0.24032 | 0.0 | 0.18 Other | | 0.03819 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534988.0 ave 534988 max 534988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534988 Ave neighs/atom = 133.74700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.425366354298, Press = -5.38769939069091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17539.628 -17539.628 -17670.705 -17670.705 253.57736 253.57736 44129.338 44129.338 -2828.5573 -2828.5573 17000 -17535.401 -17535.401 -17668.394 -17668.394 257.28484 257.28484 44019.826 44019.826 2019.8861 2019.8861 Loop time of 135.836 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.732 hours/ns, 7.362 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.54 | 135.54 | 135.54 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03889 | 0.03889 | 0.03889 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.22495 | 0.22495 | 0.22495 | 0.0 | 0.17 Other | | 0.02846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534952.0 ave 534952 max 534952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534952 Ave neighs/atom = 133.73800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.575765388332, Press = -0.714864712930919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17535.401 -17535.401 -17668.394 -17668.394 257.28484 257.28484 44019.826 44019.826 2019.8861 2019.8861 18000 -17534.399 -17534.399 -17664.106 -17664.106 250.9272 250.9272 44084.489 44084.489 -358.82284 -358.82284 Loop time of 137.385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.162 hours/ns, 7.279 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.11 | 137.11 | 137.11 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038377 | 0.038377 | 0.038377 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.20096 | 0.20096 | 0.20096 | 0.0 | 0.15 Other | | 0.03831 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535074.0 ave 535074 max 535074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535074 Ave neighs/atom = 133.76850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.666110684242, Press = -5.25855675248525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17534.399 -17534.399 -17664.106 -17664.106 250.9272 250.9272 44084.489 44084.489 -358.82284 -358.82284 19000 -17539.119 -17539.119 -17669.799 -17669.799 252.81044 252.81044 44064.384 44064.384 -55.073953 -55.073953 Loop time of 138.027 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.341 hours/ns, 7.245 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.79 | 137.79 | 137.79 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039741 | 0.039741 | 0.039741 | 0.0 | 0.03 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.18016 | 0.18016 | 0.18016 | 0.0 | 0.13 Other | | 0.01811 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534726.0 ave 534726 max 534726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534726 Ave neighs/atom = 133.68150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.78647143288, Press = -1.84669827689046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17539.119 -17539.119 -17669.799 -17669.799 252.81044 252.81044 44064.384 44064.384 -55.073953 -55.073953 20000 -17540.45 -17540.45 -17668.551 -17668.551 247.82117 247.82117 44061.391 44061.391 170.10264 170.10264 Loop time of 134.787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.441 hours/ns, 7.419 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.5 | 134.5 | 134.5 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083546 | 0.083546 | 0.083546 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18139 | 0.18139 | 0.18139 | 0.0 | 0.13 Other | | 0.01833 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535024.0 ave 535024 max 535024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535024 Ave neighs/atom = 133.75600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.81813969748, Press = -2.73400113575428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17540.45 -17540.45 -17668.551 -17668.551 247.82117 247.82117 44061.391 44061.391 170.10264 170.10264 21000 -17537.481 -17537.481 -17667.44 -17667.44 251.41483 251.41483 44080.997 44080.997 -467.62791 -467.62791 Loop time of 133.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.160 hours/ns, 7.475 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.51 | 133.51 | 133.51 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039023 | 0.039023 | 0.039023 | 0.0 | 0.03 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.21105 | 0.21105 | 0.21105 | 0.0 | 0.16 Other | | 0.01834 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535036.0 ave 535036 max 535036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535036 Ave neighs/atom = 133.75900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.841779275785, Press = -2.92674315172011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17537.481 -17537.481 -17667.44 -17667.44 251.41483 251.41483 44080.997 44080.997 -467.62791 -467.62791 22000 -17536.121 -17536.121 -17668.586 -17668.586 256.26394 256.26394 44063.587 44063.587 152.52383 152.52383 Loop time of 130.291 on 1 procs for 1000 steps with 4000 atoms Performance: 0.663 ns/day, 36.192 hours/ns, 7.675 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.05 | 130.05 | 130.05 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038521 | 0.038521 | 0.038521 | 0.0 | 0.03 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.18053 | 0.18053 | 0.18053 | 0.0 | 0.14 Other | | 0.01808 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534996.0 ave 534996 max 534996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534996 Ave neighs/atom = 133.74900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.837930657219, Press = -2.51803708606619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17536.121 -17536.121 -17668.586 -17668.586 256.26394 256.26394 44063.587 44063.587 152.52383 152.52383 23000 -17534.868 -17534.868 -17664.563 -17664.563 250.9033 250.9033 44098.733 44098.733 -960.98511 -960.98511 Loop time of 125.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.690 ns/day, 34.768 hours/ns, 7.989 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.91 | 124.91 | 124.91 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039546 | 0.039546 | 0.039546 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.19679 | 0.19679 | 0.19679 | 0.0 | 0.16 Other | | 0.01854 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535044.0 ave 535044 max 535044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535044 Ave neighs/atom = 133.76100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.867278075704, Press = -3.13044975787542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17534.868 -17534.868 -17664.563 -17664.563 250.9033 250.9033 44098.733 44098.733 -960.98511 -960.98511 24000 -17539.465 -17539.465 -17668.767 -17668.767 250.14314 250.14314 44037.024 44037.024 1165.2478 1165.2478 Loop time of 126.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.152 hours/ns, 7.902 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.27 | 126.27 | 126.27 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038293 | 0.038293 | 0.038293 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.20049 | 0.20049 | 0.20049 | 0.0 | 0.16 Other | | 0.03805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534908.0 ave 534908 max 534908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534908 Ave neighs/atom = 133.72700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.79511130897, Press = -0.617432229526212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17539.465 -17539.465 -17668.767 -17668.767 250.14314 250.14314 44037.024 44037.024 1165.2478 1165.2478 25000 -17536.365 -17536.365 -17666.855 -17666.855 252.44165 252.44165 44081.583 44081.583 -412.61656 -412.61656 Loop time of 127.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.492 hours/ns, 7.826 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.55 | 127.55 | 127.55 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03851 | 0.03851 | 0.03851 | 0.0 | 0.03 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.16363 | 0.16363 | 0.16363 | 0.0 | 0.13 Other | | 0.0182 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535002.0 ave 535002 max 535002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535002 Ave neighs/atom = 133.75050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.779384139819, Press = -4.81711755959598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17536.365 -17536.365 -17666.855 -17666.855 252.44165 252.44165 44081.583 44081.583 -412.61656 -412.61656 26000 -17539.036 -17539.036 -17669.567 -17669.567 252.52154 252.52154 44086.429 44086.429 -957.97202 -957.97202 Loop time of 127.911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.531 hours/ns, 7.818 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.65 | 127.65 | 127.65 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038443 | 0.038443 | 0.038443 | 0.0 | 0.03 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.20303 | 0.20303 | 0.20303 | 0.0 | 0.16 Other | | 0.0181 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534950.0 ave 534950 max 534950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534950 Ave neighs/atom = 133.73750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.800289019695, Press = -0.0225378736729561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17539.036 -17539.036 -17669.567 -17669.567 252.52154 252.52154 44086.429 44086.429 -957.97202 -957.97202 27000 -17535.787 -17535.787 -17665.174 -17665.174 250.30813 250.30813 44049.492 44049.492 1014.452 1014.452 Loop time of 129.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.666 ns/day, 36.012 hours/ns, 7.714 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.38 | 129.38 | 129.38 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038882 | 0.038882 | 0.038882 | 0.0 | 0.03 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.20575 | 0.20575 | 0.20575 | 0.0 | 0.16 Other | | 0.01846 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534898.0 ave 534898 max 534898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534898 Ave neighs/atom = 133.72450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.890731502037, Press = -2.64949122978381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17535.787 -17535.787 -17665.174 -17665.174 250.30813 250.30813 44049.492 44049.492 1014.452 1014.452 28000 -17536.897 -17536.897 -17668.992 -17668.992 255.54816 255.54816 44079.108 44079.108 -531.43195 -531.43195 Loop time of 123.806 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.390 hours/ns, 8.077 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.59 | 123.59 | 123.59 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038044 | 0.038044 | 0.038044 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16181 | 0.16181 | 0.16181 | 0.0 | 0.13 Other | | 0.01787 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534912.0 ave 534912 max 534912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534912 Ave neighs/atom = 133.72800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.907642715525, Press = -1.73036531730646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17536.897 -17536.897 -17668.992 -17668.992 255.54816 255.54816 44079.108 44079.108 -531.43195 -531.43195 29000 -17536.842 -17536.842 -17669.225 -17669.225 256.10332 256.10332 44056.585 44056.585 470.43622 470.43622 Loop time of 125.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.845 hours/ns, 7.972 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.22 | 125.22 | 125.22 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043554 | 0.043554 | 0.043554 | 0.0 | 0.03 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16148 | 0.16148 | 0.16148 | 0.0 | 0.13 Other | | 0.01811 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535022.0 ave 535022 max 535022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535022 Ave neighs/atom = 133.75550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.933858268881, Press = -1.60653435430017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17536.842 -17536.842 -17669.225 -17669.225 256.10332 256.10332 44056.585 44056.585 470.43622 470.43622 30000 -17536.292 -17536.292 -17667.038 -17667.038 252.93664 252.93664 44079.081 44079.081 -377.0223 -377.0223 Loop time of 124.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.620 hours/ns, 8.024 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.37 | 124.37 | 124.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039037 | 0.039037 | 0.039037 | 0.0 | 0.03 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.2015 | 0.2015 | 0.2015 | 0.0 | 0.16 Other | | 0.01814 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535126.0 ave 535126 max 535126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535126 Ave neighs/atom = 133.78150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.96532745853, Press = -2.97949775754241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17536.292 -17536.292 -17667.038 -17667.038 252.93664 252.93664 44079.081 44079.081 -377.0223 -377.0223 31000 -17537.828 -17537.828 -17668.014 -17668.014 251.85376 251.85376 44079.935 44079.935 -454.36973 -454.36973 Loop time of 123.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.370 hours/ns, 8.082 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.51 | 123.51 | 123.51 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038467 | 0.038467 | 0.038467 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.16403 | 0.16403 | 0.16403 | 0.0 | 0.13 Other | | 0.01834 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534982.0 ave 534982 max 534982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534982 Ave neighs/atom = 133.74550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.029503310585, Press = 0.313848604803046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17537.828 -17537.828 -17668.014 -17668.014 251.85376 251.85376 44079.935 44079.935 -454.36973 -454.36973 32000 -17536.061 -17536.061 -17667.897 -17667.897 255.04631 255.04631 44029.006 44029.006 1698.5 1698.5 Loop time of 121.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.619 hours/ns, 8.262 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.77 | 120.77 | 120.77 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039916 | 0.039916 | 0.039916 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.18011 | 0.18011 | 0.18011 | 0.0 | 0.15 Other | | 0.03807 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534978.0 ave 534978 max 534978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534978 Ave neighs/atom = 133.74450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.068085223154, Press = -2.75542527785591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17536.061 -17536.061 -17667.897 -17667.897 255.04631 255.04631 44029.006 44029.006 1698.5 1698.5 33000 -17536.801 -17536.801 -17669.969 -17669.969 257.62253 257.62253 44109.656 44109.656 -1900.8482 -1900.8482 Loop time of 121.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.814 hours/ns, 8.215 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.49 | 121.49 | 121.49 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038471 | 0.038471 | 0.038471 | 0.0 | 0.03 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.18084 | 0.18084 | 0.18084 | 0.0 | 0.15 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535036.0 ave 535036 max 535036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535036 Ave neighs/atom = 133.75900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.09459876114, Press = -1.30716928756077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17536.801 -17536.801 -17669.969 -17669.969 257.62253 257.62253 44109.656 44109.656 -1900.8482 -1900.8482 34000 -17538.154 -17538.154 -17668.185 -17668.185 251.5551 251.5551 44028.201 44028.201 1651.2157 1651.2157 Loop time of 121.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.839 hours/ns, 8.209 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.58 | 121.58 | 121.58 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038827 | 0.038827 | 0.038827 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18145 | 0.18145 | 0.18145 | 0.0 | 0.15 Other | | 0.01807 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534972.0 ave 534972 max 534972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534972 Ave neighs/atom = 133.74300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.092923928781, Press = -0.537842706888539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17538.154 -17538.154 -17668.185 -17668.185 251.5551 251.5551 44028.201 44028.201 1651.2157 1651.2157 35000 -17535.467 -17535.467 -17666.296 -17666.296 253.0979 253.0979 44089.897 44089.897 -756.62704 -756.62704 Loop time of 123.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.206 hours/ns, 8.121 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.89 | 122.89 | 122.89 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038265 | 0.038265 | 0.038265 | 0.0 | 0.03 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.20098 | 0.20098 | 0.20098 | 0.0 | 0.16 Other | | 0.0182 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535150.0 ave 535150 max 535150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535150 Ave neighs/atom = 133.78750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.073711295261, Press = -2.81087803368018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17535.467 -17535.467 -17666.296 -17666.296 253.0979 253.0979 44089.897 44089.897 -756.62704 -756.62704 36000 -17534.183 -17534.183 -17666.49 -17666.49 255.95542 255.95542 44074.601 44074.601 -109.21915 -109.21915 Loop time of 122.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.088 hours/ns, 8.149 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.49 | 122.49 | 122.49 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037498 | 0.037498 | 0.037498 | 0.0 | 0.03 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16984 | 0.16984 | 0.16984 | 0.0 | 0.14 Other | | 0.01788 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534962.0 ave 534962 max 534962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534962 Ave neighs/atom = 133.74050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.066842907562, Press = -0.367440275544097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17534.183 -17534.183 -17666.49 -17666.49 255.95542 255.95542 44074.601 44074.601 -109.21915 -109.21915 37000 -17534.816 -17534.816 -17665.063 -17665.063 251.97099 251.97099 44061.487 44061.487 566.75257 566.75257 Loop time of 122.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.153 hours/ns, 8.133 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.73 | 122.73 | 122.73 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037406 | 0.037406 | 0.037406 | 0.0 | 0.03 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.13 Other | | 0.01796 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534968.0 ave 534968 max 534968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534968 Ave neighs/atom = 133.74200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.14671812874, Press = -1.61983913654044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17534.816 -17534.816 -17665.063 -17665.063 251.97099 251.97099 44061.487 44061.487 566.75257 566.75257 38000 -17536.406 -17536.406 -17667.287 -17667.287 253.19846 253.19846 44082.164 44082.164 -492.51256 -492.51256 Loop time of 117.425 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.618 hours/ns, 8.516 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.21 | 117.21 | 117.21 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037627 | 0.037627 | 0.037627 | 0.0 | 0.03 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.14 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534986.0 ave 534986 max 534986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534986 Ave neighs/atom = 133.74650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.160998898085, Press = -1.45997027009054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17536.406 -17536.406 -17667.287 -17667.287 253.19846 253.19846 44082.164 44082.164 -492.51256 -492.51256 39000 -17540.398 -17540.398 -17669.473 -17669.473 249.70382 249.70382 44054.057 44054.057 427.75287 427.75287 Loop time of 120.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.609 hours/ns, 8.265 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.76 | 120.76 | 120.76 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03738 | 0.03738 | 0.03738 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.17421 | 0.17421 | 0.17421 | 0.0 | 0.14 Other | | 0.01806 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535040.0 ave 535040 max 535040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535040 Ave neighs/atom = 133.76000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173148140658, Press = -0.716955834633004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17540.398 -17540.398 -17669.473 -17669.473 249.70382 249.70382 44054.057 44054.057 427.75287 427.75287 40000 -17536.353 -17536.353 -17667.399 -17667.399 253.51658 253.51658 44058.201 44058.201 468.99088 468.99088 Loop time of 119.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.272 hours/ns, 8.349 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.54 | 119.54 | 119.54 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039676 | 0.039676 | 0.039676 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.15878 | 0.15878 | 0.15878 | 0.0 | 0.13 Other | | 0.03848 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535212.0 ave 535212 max 535212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535212 Ave neighs/atom = 133.80300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.13211633693, Press = -2.62869769162422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17536.353 -17536.353 -17667.399 -17667.399 253.51658 253.51658 44058.201 44058.201 468.99088 468.99088 41000 -17538.351 -17538.351 -17668.125 -17668.125 251.05484 251.05484 44115.6 44115.6 -2052.3494 -2052.3494 Loop time of 119.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.156 hours/ns, 8.378 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.14 | 119.14 | 119.14 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03728 | 0.03728 | 0.03728 | 0.0 | 0.03 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16879 | 0.16879 | 0.16879 | 0.0 | 0.14 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534960.0 ave 534960 max 534960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534960 Ave neighs/atom = 133.74000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.131999288408, Press = -0.262022726457392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17538.351 -17538.351 -17668.125 -17668.125 251.05484 251.05484 44115.6 44115.6 -2052.3494 -2052.3494 42000 -17536.793 -17536.793 -17668.577 -17668.577 254.94466 254.94466 44019.481 44019.481 1972.0903 1972.0903 Loop time of 124.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.534 hours/ns, 8.044 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.07 | 124.07 | 124.07 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05754 | 0.05754 | 0.05754 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.17998 | 0.17998 | 0.17998 | 0.0 | 0.14 Other | | 0.01798 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535002.0 ave 535002 max 535002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535002 Ave neighs/atom = 133.75050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.1241802776, Press = -1.18598231360309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17536.793 -17536.793 -17668.577 -17668.577 254.94466 254.94466 44019.481 44019.481 1972.0903 1972.0903 43000 -17536.448 -17536.448 -17667.89 -17667.89 254.28411 254.28411 44098.493 44098.493 -1303.8461 -1303.8461 Loop time of 121.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.846 hours/ns, 8.207 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.61 | 121.61 | 121.61 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057782 | 0.057782 | 0.057782 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16252 | 0.16252 | 0.16252 | 0.0 | 0.13 Other | | 0.01811 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535156.0 ave 535156 max 535156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535156 Ave neighs/atom = 133.78900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.132643747831, Press = -1.56726590133543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17536.448 -17536.448 -17667.89 -17667.89 254.28411 254.28411 44098.493 44098.493 -1303.8461 -1303.8461 44000 -17536.759 -17536.759 -17667.99 -17667.99 253.87483 253.87483 44056.434 44056.434 469.58596 469.58596 Loop time of 119.397 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.166 hours/ns, 8.375 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.18 | 119.18 | 119.18 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038066 | 0.038066 | 0.038066 | 0.0 | 0.03 Output | 5.5e-05 | 5.5e-05 | 5.5e-05 | 0.0 | 0.00 Modify | 0.1599 | 0.1599 | 0.1599 | 0.0 | 0.13 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534986.0 ave 534986 max 534986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534986 Ave neighs/atom = 133.74650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.129669537123, Press = -0.473832366984451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17536.759 -17536.759 -17667.99 -17667.99 253.87483 253.87483 44056.434 44056.434 469.58596 469.58596 45000 -17541.848 -17541.848 -17670.116 -17670.116 248.14303 248.14303 44060.269 44060.269 11.035938 11.035938 Loop time of 109.408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.391 hours/ns, 9.140 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.19 | 109.19 | 109.19 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037641 | 0.037641 | 0.037641 | 0.0 | 0.03 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.1579 | 0.1579 | 0.1579 | 0.0 | 0.14 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534988.0 ave 534988 max 534988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534988 Ave neighs/atom = 133.74700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.127126015585, Press = -1.60894006289844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17541.848 -17541.848 -17670.116 -17670.116 248.14303 248.14303 44060.269 44060.269 11.035938 11.035938 46000 -17536.682 -17536.682 -17668.54 -17668.54 255.08728 255.08728 44079.305 44079.305 -565.7886 -565.7886 Loop time of 107.833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.954 hours/ns, 9.274 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.62 | 107.62 | 107.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037025 | 0.037025 | 0.037025 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.15843 | 0.15843 | 0.15843 | 0.0 | 0.15 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535068.0 ave 535068 max 535068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535068 Ave neighs/atom = 133.76700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.109984795451, Press = -0.926480625203523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17536.682 -17536.682 -17668.54 -17668.54 255.08728 255.08728 44079.305 44079.305 -565.7886 -565.7886 47000 -17540.367 -17540.367 -17670.905 -17670.905 252.53446 252.53446 44048.038 44048.038 524.32524 524.32524 Loop time of 107.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.777 hours/ns, 9.329 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.99 | 106.99 | 106.99 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036891 | 0.036891 | 0.036891 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.15744 | 0.15744 | 0.15744 | 0.0 | 0.15 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535024.0 ave 535024 max 535024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535024 Ave neighs/atom = 133.75600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.077475069531, Press = -1.16721668668447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17540.367 -17540.367 -17670.905 -17670.905 252.53446 252.53446 44048.038 44048.038 524.32524 524.32524 48000 -17538.403 -17538.403 -17668.151 -17668.151 251.0065 251.0065 44086.561 44086.561 -852.59232 -852.59232 Loop time of 107.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.903 hours/ns, 9.289 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.43 | 107.43 | 107.43 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037665 | 0.037665 | 0.037665 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.15 Other | | 0.01794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535106.0 ave 535106 max 535106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535106 Ave neighs/atom = 133.77650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.087393500795, Press = -1.1265274170395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17538.403 -17538.403 -17668.151 -17668.151 251.0065 251.0065 44086.561 44086.561 -852.59232 -852.59232 49000 -17531.952 -17531.952 -17665.327 -17665.327 258.02224 258.02224 44026.626 44026.626 2003.0619 2003.0619 Loop time of 106.983 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.718 hours/ns, 9.347 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.77 | 106.77 | 106.77 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036616 | 0.036616 | 0.036616 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.1567 | 0.1567 | 0.1567 | 0.0 | 0.15 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534954.0 ave 534954 max 534954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534954 Ave neighs/atom = 133.73850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 44068.7091692067 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0