# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5226424932479863*${_u_distance} variable latticeconst_converted equal 3.5226424932479863*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52264249324799 Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2264 35.2264 35.2264) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0180411 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_004 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 43712.5064015288 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43712.5064015288/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43712.5064015288/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43712.5064015288/(1*1*${_u_distance}) variable V0_metal equal 43712.5064015288/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43712.5064015288*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43712.5064015288 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16831.531 -16831.531 -16962.387 -16962.387 253.15 253.15 43712.506 43712.506 3197.4423 3197.4423 1000 -16692.883 -16692.883 -16829.72 -16829.72 264.71884 264.71884 44063.708 44063.708 -1788.0775 -1788.0775 Loop time of 107.347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.819 hours/ns, 9.316 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.79 | 106.79 | 106.79 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17768 | 0.17768 | 0.17768 | 0.0 | 0.17 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.34605 | 0.34605 | 0.34605 | 0.0 | 0.32 Other | | 0.03194 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.504e+06 ave 2.504e+06 max 2.504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2504000 Ave neighs/atom = 626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16692.883 -16692.883 -16829.72 -16829.72 264.71884 264.71884 44063.708 44063.708 -1788.0775 -1788.0775 2000 -16701.043 -16701.043 -16831.335 -16831.335 252.06006 252.06006 44002.944 44002.944 458.95878 458.95878 Loop time of 100.421 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.895 hours/ns, 9.958 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.895 | 99.895 | 99.895 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14286 | 0.14286 | 0.14286 | 0.0 | 0.14 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.30477 | 0.30477 | 0.30477 | 0.0 | 0.30 Other | | 0.07797 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47556e+06 ave 2.47556e+06 max 2.47556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475556 Ave neighs/atom = 618.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16701.043 -16701.043 -16831.335 -16831.335 252.06006 252.06006 44002.944 44002.944 458.95878 458.95878 3000 -16698.912 -16698.912 -16828.197 -16828.197 250.11066 250.11066 44003.524 44003.524 655.55405 655.55405 Loop time of 95.8476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.624 hours/ns, 10.433 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.244 | 95.244 | 95.244 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16523 | 0.16523 | 0.16523 | 0.0 | 0.17 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.34073 | 0.34073 | 0.34073 | 0.0 | 0.36 Other | | 0.0976 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47818e+06 ave 2.47818e+06 max 2.47818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478180 Ave neighs/atom = 619.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16698.912 -16698.912 -16828.197 -16828.197 250.11066 250.11066 44003.524 44003.524 655.55405 655.55405 4000 -16698.865 -16698.865 -16829.4 -16829.4 252.52952 252.52952 44030.253 44030.253 -537.40821 -537.40821 Loop time of 97.0496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.958 hours/ns, 10.304 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.434 | 96.434 | 96.434 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22144 | 0.22144 | 0.22144 | 0.0 | 0.23 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.36268 | 0.36268 | 0.36268 | 0.0 | 0.37 Other | | 0.0314 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47783e+06 ave 2.47783e+06 max 2.47783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477828 Ave neighs/atom = 619.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16698.865 -16698.865 -16829.4 -16829.4 252.52952 252.52952 44030.253 44030.253 -537.40821 -537.40821 5000 -16699.36 -16699.36 -16830.229 -16830.229 253.17433 253.17433 43987.87 43987.87 1171.5055 1171.5055 Loop time of 90.5652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.157 hours/ns, 11.042 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.107 | 90.107 | 90.107 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27181 | 0.27181 | 0.27181 | 0.0 | 0.30 Other | | 0.03173 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47713e+06 ave 2.47713e+06 max 2.47713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477128 Ave neighs/atom = 619.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.408896396986, Press = -260.148312169591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16699.36 -16699.36 -16830.229 -16830.229 253.17433 253.17433 43987.87 43987.87 1171.5055 1171.5055 6000 -16698.788 -16698.788 -16828.155 -16828.155 250.26985 250.26985 44067.991 44067.991 -2014.591 -2014.591 Loop time of 86.7075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.085 hours/ns, 11.533 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.186 | 86.186 | 86.186 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15992 | 0.15992 | 0.15992 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31677 | 0.31677 | 0.31677 | 0.0 | 0.37 Other | | 0.04461 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47839e+06 ave 2.47839e+06 max 2.47839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478390 Ave neighs/atom = 619.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.912721657028, Press = -41.8448723399156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16698.788 -16698.788 -16828.155 -16828.155 250.26985 250.26985 44067.991 44067.991 -2014.591 -2014.591 7000 -16700.086 -16700.086 -16830.688 -16830.688 252.65868 252.65868 43968.312 43968.312 1967.354 1967.354 Loop time of 91.8296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.508 hours/ns, 10.890 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.366 | 91.366 | 91.366 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12867 | 0.12867 | 0.12867 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29182 | 0.29182 | 0.29182 | 0.0 | 0.32 Other | | 0.04273 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47499e+06 ave 2.47499e+06 max 2.47499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474990 Ave neighs/atom = 618.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173374300223, Press = 20.2808880192361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16700.086 -16700.086 -16830.688 -16830.688 252.65868 252.65868 43968.312 43968.312 1967.354 1967.354 8000 -16700.412 -16700.412 -16832.779 -16832.779 256.07315 256.07315 44015.758 44015.758 -124.18327 -124.18327 Loop time of 88.5212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.589 hours/ns, 11.297 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.031 | 88.031 | 88.031 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20105 | 0.20105 | 0.20105 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.25685 | 0.25685 | 0.25685 | 0.0 | 0.29 Other | | 0.0319 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47901e+06 ave 2.47901e+06 max 2.47901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479010 Ave neighs/atom = 619.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.309173825108, Press = -18.6605755785405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16700.412 -16700.412 -16832.779 -16832.779 256.07315 256.07315 44015.758 44015.758 -124.18327 -124.18327 9000 -16698.359 -16698.359 -16829.284 -16829.284 253.28335 253.28335 44029.278 44029.278 -469.11281 -469.11281 Loop time of 99.1645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.871 ns/day, 27.546 hours/ns, 10.084 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.642 | 98.642 | 98.642 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1889 | 0.1889 | 0.1889 | 0.0 | 0.19 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.30139 | 0.30139 | 0.30139 | 0.0 | 0.30 Other | | 0.03194 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4776e+06 ave 2.4776e+06 max 2.4776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477598 Ave neighs/atom = 619.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.303726044984, Press = -0.59323189891492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16698.359 -16698.359 -16829.284 -16829.284 253.28335 253.28335 44029.278 44029.278 -469.11281 -469.11281 10000 -16696.186 -16696.186 -16826.663 -16826.663 252.41667 252.41667 43994.395 43994.395 1161.0088 1161.0088 Loop time of 96.8267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.896 hours/ns, 10.328 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.266 | 96.266 | 96.266 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22092 | 0.22092 | 0.22092 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29206 | 0.29206 | 0.29206 | 0.0 | 0.30 Other | | 0.04778 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47717e+06 ave 2.47717e+06 max 2.47717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477172 Ave neighs/atom = 619.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.247906355849, Press = -5.94746930510601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16696.186 -16696.186 -16826.663 -16826.663 252.41667 252.41667 43994.395 43994.395 1161.0088 1161.0088 11000 -16701.813 -16701.813 -16830.852 -16830.852 249.63422 249.63422 44051.874 44051.874 -1564.5328 -1564.5328 Loop time of 93.4023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.945 hours/ns, 10.706 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.916 | 92.916 | 92.916 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14331 | 0.14331 | 0.14331 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31115 | 0.31115 | 0.31115 | 0.0 | 0.33 Other | | 0.0318 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47829e+06 ave 2.47829e+06 max 2.47829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478290 Ave neighs/atom = 619.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.329770107842, Press = -5.12958861291848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16701.813 -16701.813 -16830.852 -16830.852 249.63422 249.63422 44051.874 44051.874 -1564.5328 -1564.5328 12000 -16698.25 -16698.25 -16829.964 -16829.964 254.81082 254.81082 43965.243 43965.243 2156.8462 2156.8462 Loop time of 89.7207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.922 hours/ns, 11.146 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.272 | 89.272 | 89.272 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26916 | 0.26916 | 0.26916 | 0.0 | 0.30 Other | | 0.05279 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47634e+06 ave 2.47634e+06 max 2.47634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476340 Ave neighs/atom = 619.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.125905348304, Press = 3.57244436651425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16698.25 -16698.25 -16829.964 -16829.964 254.81082 254.81082 43965.243 43965.243 2156.8462 2156.8462 13000 -16700.942 -16700.942 -16831.077 -16831.077 251.75546 251.75546 44025.661 44025.661 -485.0062 -485.0062 Loop time of 91.2475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.347 hours/ns, 10.959 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.758 | 90.758 | 90.758 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14553 | 0.14553 | 0.14553 | 0.0 | 0.16 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.29926 | 0.29926 | 0.29926 | 0.0 | 0.33 Other | | 0.0447 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47962e+06 ave 2.47962e+06 max 2.47962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479618 Ave neighs/atom = 619.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.119940616758, Press = -8.94772896694375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16700.942 -16700.942 -16831.077 -16831.077 251.75546 251.75546 44025.661 44025.661 -485.0062 -485.0062 14000 -16695.566 -16695.566 -16828.938 -16828.938 258.01818 258.01818 44029.258 44029.258 -392.42248 -392.42248 Loop time of 92.2884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.936 ns/day, 25.636 hours/ns, 10.836 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.744 | 91.744 | 91.744 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 0.14 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.38492 | 0.38492 | 0.38492 | 0.0 | 0.42 Other | | 0.03163 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47738e+06 ave 2.47738e+06 max 2.47738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477378 Ave neighs/atom = 619.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.138455581155, Press = -0.596629764482276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16695.566 -16695.566 -16828.938 -16828.938 258.01818 258.01818 44029.258 44029.258 -392.42248 -392.42248 15000 -16699.779 -16699.779 -16832.985 -16832.985 257.69768 257.69768 43999.629 43999.629 570.73647 570.73647 Loop time of 95.556 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.543 hours/ns, 10.465 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.991 | 94.991 | 94.991 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36747 | 0.36747 | 0.36747 | 0.0 | 0.38 Other | | 0.04535 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47685e+06 ave 2.47685e+06 max 2.47685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476850 Ave neighs/atom = 619.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.263140843085, Press = -2.75907892884842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16699.779 -16699.779 -16832.985 -16832.985 257.69768 257.69768 43999.629 43999.629 570.73647 570.73647 16000 -16697.111 -16697.111 -16826.538 -16826.538 250.3857 250.3857 44049.099 44049.099 -1096.3538 -1096.3538 Loop time of 86.7587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.100 hours/ns, 11.526 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.275 | 86.275 | 86.275 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15665 | 0.15665 | 0.15665 | 0.0 | 0.18 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.27769 | 0.27769 | 0.27769 | 0.0 | 0.32 Other | | 0.0495 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47834e+06 ave 2.47834e+06 max 2.47834e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478344 Ave neighs/atom = 619.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.36377470942, Press = -2.8350821973619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16697.111 -16697.111 -16826.538 -16826.538 250.3857 250.3857 44049.099 44049.099 -1096.3538 -1096.3538 17000 -16698.022 -16698.022 -16829.704 -16829.704 254.74908 254.74908 43973.108 43973.108 1866.3279 1866.3279 Loop time of 87.9879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.441 hours/ns, 11.365 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.495 | 87.495 | 87.495 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1285 | 0.1285 | 0.1285 | 0.0 | 0.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31978 | 0.31978 | 0.31978 | 0.0 | 0.36 Other | | 0.04419 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47606e+06 ave 2.47606e+06 max 2.47606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476058 Ave neighs/atom = 619.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.263150374302, Press = 2.0213860188035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16698.022 -16698.022 -16829.704 -16829.704 254.74908 254.74908 43973.108 43973.108 1866.3279 1866.3279 18000 -16704.52 -16704.52 -16831.705 -16831.705 246.04697 246.04697 44025.306 44025.306 -540.31517 -540.31517 Loop time of 79.999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.222 hours/ns, 12.500 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.526 | 79.526 | 79.526 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14091 | 0.14091 | 0.14091 | 0.0 | 0.18 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.30018 | 0.30018 | 0.30018 | 0.0 | 0.38 Other | | 0.03183 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47936e+06 ave 2.47936e+06 max 2.47936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479360 Ave neighs/atom = 619.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.165660374768, Press = -5.93789329569418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16704.52 -16704.52 -16831.705 -16831.705 246.04697 246.04697 44025.306 44025.306 -540.31517 -540.31517 19000 -16697.901 -16697.901 -16829.286 -16829.286 254.17272 254.17272 44034.109 44034.109 -660.86992 -660.86992 Loop time of 84.9354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.593 hours/ns, 11.774 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.496 | 84.496 | 84.496 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14488 | 0.14488 | 0.14488 | 0.0 | 0.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.26279 | 0.26279 | 0.26279 | 0.0 | 0.31 Other | | 0.03194 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47728e+06 ave 2.47728e+06 max 2.47728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477282 Ave neighs/atom = 619.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.104326504141, Press = 0.842661006082748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16697.901 -16697.901 -16829.286 -16829.286 254.17272 254.17272 44034.109 44034.109 -660.86992 -660.86992 20000 -16699.56 -16699.56 -16831.551 -16831.551 255.3445 255.3445 43988.582 43988.582 1085.6317 1085.6317 Loop time of 82.5426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.928 hours/ns, 12.115 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.138 | 82.138 | 82.138 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14115 | 0.14115 | 0.14115 | 0.0 | 0.17 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.23107 | 0.23107 | 0.23107 | 0.0 | 0.28 Other | | 0.03192 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47681e+06 ave 2.47681e+06 max 2.47681e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476810 Ave neighs/atom = 619.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.064825169891, Press = -2.47226918287852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16699.56 -16699.56 -16831.551 -16831.551 255.3445 255.3445 43988.582 43988.582 1085.6317 1085.6317 21000 -16698.971 -16698.971 -16830.874 -16830.874 255.17551 255.17551 44057.509 44057.509 -1732.3202 -1732.3202 Loop time of 87.5444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.318 hours/ns, 11.423 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.089 | 87.089 | 87.089 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14092 | 0.14092 | 0.14092 | 0.0 | 0.16 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.26933 | 0.26933 | 0.26933 | 0.0 | 0.31 Other | | 0.04476 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47881e+06 ave 2.47881e+06 max 2.47881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478812 Ave neighs/atom = 619.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.09956965179, Press = -2.03150658956175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16698.971 -16698.971 -16830.874 -16830.874 255.17551 255.17551 44057.509 44057.509 -1732.3202 -1732.3202 22000 -16701.45 -16701.45 -16830.486 -16830.486 249.62849 249.62849 43985.423 43985.423 1207.4964 1207.4964 Loop time of 84.3237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.423 hours/ns, 11.859 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.895 | 83.895 | 83.895 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12667 | 0.12667 | 0.12667 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27026 | 0.27026 | 0.27026 | 0.0 | 0.32 Other | | 0.03128 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47623e+06 ave 2.47623e+06 max 2.47623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476234 Ave neighs/atom = 619.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.080562604611, Press = 0.763162176943786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16701.45 -16701.45 -16830.486 -16830.486 249.62849 249.62849 43985.423 43985.423 1207.4964 1207.4964 23000 -16697.688 -16697.688 -16829.597 -16829.597 255.1861 255.1861 44021.95 44021.95 -176.06958 -176.06958 Loop time of 78.9589 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.933 hours/ns, 12.665 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.478 | 78.478 | 78.478 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.19 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.2957 | 0.2957 | 0.2957 | 0.0 | 0.37 Other | | 0.03133 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47873e+06 ave 2.47873e+06 max 2.47873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478728 Ave neighs/atom = 619.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.075491928114, Press = -4.28006131719199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16697.688 -16697.688 -16829.597 -16829.597 255.1861 255.1861 44021.95 44021.95 -176.06958 -176.06958 24000 -16699.108 -16699.108 -16828.952 -16828.952 251.19108 251.19108 44049.606 44049.606 -1312.0605 -1312.0605 Loop time of 85.7075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.008 ns/day, 23.808 hours/ns, 11.668 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.229 | 85.229 | 85.229 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14521 | 0.14521 | 0.14521 | 0.0 | 0.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30151 | 0.30151 | 0.30151 | 0.0 | 0.35 Other | | 0.03156 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47712e+06 ave 2.47712e+06 max 2.47712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477118 Ave neighs/atom = 619.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.002362892472, Press = 0.883058217330677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16699.108 -16699.108 -16828.952 -16828.952 251.19108 251.19108 44049.606 44049.606 -1312.0605 -1312.0605 25000 -16701.842 -16701.842 -16831.446 -16831.446 250.72707 250.72707 43983.944 43983.944 1237.2966 1237.2966 Loop time of 83.8924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.303 hours/ns, 11.920 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.437 | 83.437 | 83.437 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11777 | 0.11777 | 0.11777 | 0.0 | 0.14 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.3056 | 0.3056 | 0.3056 | 0.0 | 0.36 Other | | 0.03172 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47614e+06 ave 2.47614e+06 max 2.47614e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476140 Ave neighs/atom = 619.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.960714391454, Press = -1.29831312396296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16701.842 -16701.842 -16831.446 -16831.446 250.72707 250.72707 43983.944 43983.944 1237.2966 1237.2966 26000 -16699.505 -16699.505 -16827.353 -16827.353 247.33027 247.33027 44032.058 44032.058 -495.32943 -495.32943 Loop time of 82.4995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.917 hours/ns, 12.121 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.006 | 82.006 | 82.006 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1439 | 0.1439 | 0.1439 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28762 | 0.28762 | 0.28762 | 0.0 | 0.35 Other | | 0.06192 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47884e+06 ave 2.47884e+06 max 2.47884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478840 Ave neighs/atom = 619.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.895009659997, Press = -1.39400356950339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16699.505 -16699.505 -16827.353 -16827.353 247.33027 247.33027 44032.058 44032.058 -495.32943 -495.32943 27000 -16699.767 -16699.767 -16831.574 -16831.574 254.99075 254.99075 44009.058 44009.058 248.96319 248.96319 Loop time of 86.9298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.147 hours/ns, 11.504 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.369 | 86.369 | 86.369 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1799 | 0.1799 | 0.1799 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33603 | 0.33603 | 0.33603 | 0.0 | 0.39 Other | | 0.04465 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47678e+06 ave 2.47678e+06 max 2.47678e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476782 Ave neighs/atom = 619.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916871738782, Press = -0.386870162020002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16699.767 -16699.767 -16831.574 -16831.574 254.99075 254.99075 44009.058 44009.058 248.96319 248.96319 28000 -16699.564 -16699.564 -16831.202 -16831.202 254.66271 254.66271 44016.457 44016.457 -13.174365 -13.174365 Loop time of 85.8851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.857 hours/ns, 11.643 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.382 | 85.382 | 85.382 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20214 | 0.20214 | 0.20214 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.26898 | 0.26898 | 0.26898 | 0.0 | 0.31 Other | | 0.03162 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47798e+06 ave 2.47798e+06 max 2.47798e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477984 Ave neighs/atom = 619.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.84685599251, Press = -1.62621442068616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16699.564 -16699.564 -16831.202 -16831.202 254.66271 254.66271 44016.457 44016.457 -13.174365 -13.174365 29000 -16701.3 -16701.3 -16832.839 -16832.839 254.47141 254.47141 44041.302 44041.302 -1189.8033 -1189.8033 Loop time of 83.5868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.219 hours/ns, 11.964 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.15 | 83.15 | 83.15 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11484 | 0.11484 | 0.11484 | 0.0 | 0.14 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.28984 | 0.28984 | 0.28984 | 0.0 | 0.35 Other | | 0.03168 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47781e+06 ave 2.47781e+06 max 2.47781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477808 Ave neighs/atom = 619.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.863611442102, Press = 0.212419750319604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16701.3 -16701.3 -16832.839 -16832.839 254.47141 254.47141 44041.302 44041.302 -1189.8033 -1189.8033 30000 -16697.652 -16697.652 -16829.342 -16829.342 254.76221 254.76221 43965.924 43965.924 2219.4968 2219.4968 Loop time of 80.2236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.284 hours/ns, 12.465 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.752 | 79.752 | 79.752 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12839 | 0.12839 | 0.12839 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31152 | 0.31152 | 0.31152 | 0.0 | 0.39 Other | | 0.03187 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47688e+06 ave 2.47688e+06 max 2.47688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476878 Ave neighs/atom = 619.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.858917935684, Press = -1.04071119235334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16697.652 -16697.652 -16829.342 -16829.342 254.76221 254.76221 43965.924 43965.924 2219.4968 2219.4968 31000 -16697.499 -16697.499 -16829.76 -16829.76 255.86751 255.86751 44061.792 44061.792 -1792.2501 -1792.2501 Loop time of 84.4864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.468 hours/ns, 11.836 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.013 | 84.013 | 84.013 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13485 | 0.13485 | 0.13485 | 0.0 | 0.16 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29359 | 0.29359 | 0.29359 | 0.0 | 0.35 Other | | 0.04482 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.479e+06 ave 2.479e+06 max 2.479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479002 Ave neighs/atom = 619.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.834644574385, Press = -1.99290563898921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16697.499 -16697.499 -16829.76 -16829.76 255.86751 255.86751 44061.792 44061.792 -1792.2501 -1792.2501 32000 -16698.652 -16698.652 -16828.283 -16828.283 250.77894 250.77894 44006.116 44006.116 541.09552 541.09552 Loop time of 75.7771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.049 hours/ns, 13.197 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.342 | 75.342 | 75.342 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11374 | 0.11374 | 0.11374 | 0.0 | 0.15 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.2902 | 0.2902 | 0.2902 | 0.0 | 0.38 Other | | 0.03135 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47568e+06 ave 2.47568e+06 max 2.47568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475676 Ave neighs/atom = 618.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.833485273497, Press = 0.326489655187425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16698.652 -16698.652 -16828.283 -16828.283 250.77894 250.77894 44006.116 44006.116 541.09552 541.09552 33000 -16698.837 -16698.837 -16830.581 -16830.581 254.86742 254.86742 44015.628 44015.628 44.23869 44.23869 Loop time of 73.6961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.471 hours/ns, 13.569 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.281 | 73.281 | 73.281 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11457 | 0.11457 | 0.11457 | 0.0 | 0.16 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26849 | 0.26849 | 0.26849 | 0.0 | 0.36 Other | | 0.03149 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47786e+06 ave 2.47786e+06 max 2.47786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477860 Ave neighs/atom = 619.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.850802135712, Press = -1.27808575730522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16698.837 -16698.837 -16830.581 -16830.581 254.86742 254.86742 44015.628 44015.628 44.23869 44.23869 34000 -16698.689 -16698.689 -16829.165 -16829.165 252.41471 252.41471 44025.466 44025.466 -297.80448 -297.80448 Loop time of 72.6592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.183 hours/ns, 13.763 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.283 | 72.283 | 72.283 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.16 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23058 | 0.23058 | 0.23058 | 0.0 | 0.32 Other | | 0.03152 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47774e+06 ave 2.47774e+06 max 2.47774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477744 Ave neighs/atom = 619.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.861035813972, Press = -0.584204390000184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16698.689 -16698.689 -16829.165 -16829.165 252.41471 252.41471 44025.466 44025.466 -297.80448 -297.80448 35000 -16702.78 -16702.78 -16830.886 -16830.886 247.83084 247.83084 43991.864 43991.864 917.7885 917.7885 Loop time of 72.3894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.194 ns/day, 20.108 hours/ns, 13.814 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72 | 72 | 72 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11431 | 0.11431 | 0.11431 | 0.0 | 0.16 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.24307 | 0.24307 | 0.24307 | 0.0 | 0.34 Other | | 0.03156 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47693e+06 ave 2.47693e+06 max 2.47693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476926 Ave neighs/atom = 619.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.855086526779, Press = -0.685203665767634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16702.78 -16702.78 -16830.886 -16830.886 247.83084 247.83084 43991.864 43991.864 917.7885 917.7885 36000 -16698.337 -16698.337 -16828.935 -16828.935 252.65179 252.65179 44068.711 44068.711 -2064.8174 -2064.8174 Loop time of 72.2779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.077 hours/ns, 13.835 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.896 | 71.896 | 71.896 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11569 | 0.11569 | 0.11569 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23277 | 0.23277 | 0.23277 | 0.0 | 0.32 Other | | 0.03354 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4787e+06 ave 2.4787e+06 max 2.4787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478704 Ave neighs/atom = 619.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.842012771281, Press = -2.55761361117326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16698.337 -16698.337 -16828.935 -16828.935 252.65179 252.65179 44068.711 44068.711 -2064.8174 -2064.8174 37000 -16699.482 -16699.482 -16828.743 -16828.743 250.0652 250.0652 44009.956 44009.956 357.84115 357.84115 Loop time of 73.6416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.456 hours/ns, 13.579 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.233 | 73.233 | 73.233 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24861 | 0.24861 | 0.24861 | 0.0 | 0.34 Other | | 0.03157 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47531e+06 ave 2.47531e+06 max 2.47531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475306 Ave neighs/atom = 618.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.897920636375, Press = 1.14534802561374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16699.482 -16699.482 -16828.743 -16828.743 250.0652 250.0652 44009.956 44009.956 357.84115 357.84115 38000 -16696.275 -16696.275 -16827.087 -16827.087 253.06443 253.06443 44002.406 44002.406 846.06069 846.06069 Loop time of 72.128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.198 ns/day, 20.036 hours/ns, 13.864 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.724 | 71.724 | 71.724 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11479 | 0.11479 | 0.11479 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25786 | 0.25786 | 0.25786 | 0.0 | 0.36 Other | | 0.03174 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47744e+06 ave 2.47744e+06 max 2.47744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477438 Ave neighs/atom = 619.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.918936504798, Press = -1.42943354873014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16696.275 -16696.275 -16827.087 -16827.087 253.06443 253.06443 44002.406 44002.406 846.06069 846.06069 39000 -16702.92 -16702.92 -16829.522 -16829.522 244.91864 244.91864 44033.233 44033.233 -732.07444 -732.07444 Loop time of 70.6046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.612 hours/ns, 14.163 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.203 | 70.203 | 70.203 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25585 | 0.25585 | 0.25585 | 0.0 | 0.36 Other | | 0.0319 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47813e+06 ave 2.47813e+06 max 2.47813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478128 Ave neighs/atom = 619.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.868114408886, Press = -0.534508356943745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16702.92 -16702.92 -16829.522 -16829.522 244.91864 244.91864 44033.233 44033.233 -732.07444 -732.07444 40000 -16698.858 -16698.858 -16829.935 -16829.935 253.57701 253.57701 43998.529 43998.529 793.31967 793.31967 Loop time of 69.8291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.397 hours/ns, 14.321 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.44 | 69.44 | 69.44 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11446 | 0.11446 | 0.11446 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24309 | 0.24309 | 0.24309 | 0.0 | 0.35 Other | | 0.03171 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47659e+06 ave 2.47659e+06 max 2.47659e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476594 Ave neighs/atom = 619.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.854988106583, Press = -0.280383821990712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16698.858 -16698.858 -16829.935 -16829.935 253.57701 253.57701 43998.529 43998.529 793.31967 793.31967 41000 -16699.322 -16699.322 -16830.904 -16830.904 254.55443 254.55443 44035.174 44035.174 -782.0984 -782.0984 Loop time of 70.9145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.698 hours/ns, 14.101 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.523 | 70.523 | 70.523 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11538 | 0.11538 | 0.11538 | 0.0 | 0.16 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.24463 | 0.24463 | 0.24463 | 0.0 | 0.34 Other | | 0.0317 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47863e+06 ave 2.47863e+06 max 2.47863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478630 Ave neighs/atom = 619.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.828800659975, Press = -1.59890589572245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16699.322 -16699.322 -16830.904 -16830.904 254.55443 254.55443 44035.174 44035.174 -782.0984 -782.0984 42000 -16697.143 -16697.143 -16829.453 -16829.453 255.9626 255.9626 44030.469 44030.469 -463.6153 -463.6153 Loop time of 69.6597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.350 hours/ns, 14.356 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.275 | 69.275 | 69.275 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22761 | 0.22761 | 0.22761 | 0.0 | 0.33 Other | | 0.0443 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47731e+06 ave 2.47731e+06 max 2.47731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477308 Ave neighs/atom = 619.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.83932413602, Press = 1.29536210127569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16697.143 -16697.143 -16829.453 -16829.453 255.9626 255.9626 44030.469 44030.469 -463.6153 -463.6153 43000 -16699.24 -16699.24 -16831.065 -16831.065 255.02595 255.02595 43978.536 43978.536 1596.2716 1596.2716 Loop time of 75.6192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 21.005 hours/ns, 13.224 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.21 | 75.21 | 75.21 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13105 | 0.13105 | 0.13105 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24634 | 0.24634 | 0.24634 | 0.0 | 0.33 Other | | 0.03189 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47713e+06 ave 2.47713e+06 max 2.47713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477126 Ave neighs/atom = 619.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.837103884517, Press = -1.22611217101055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16699.24 -16699.24 -16831.065 -16831.065 255.02595 255.02595 43978.536 43978.536 1596.2716 1596.2716 44000 -16699.876 -16699.876 -16829.713 -16829.713 251.17767 251.17767 44046.785 44046.785 -1230.4551 -1230.4551 Loop time of 78.6567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.849 hours/ns, 12.713 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.241 | 78.241 | 78.241 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.121 | 0.121 | 0.121 | 0.0 | 0.15 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26298 | 0.26298 | 0.26298 | 0.0 | 0.33 Other | | 0.0314 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47938e+06 ave 2.47938e+06 max 2.47938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479378 Ave neighs/atom = 619.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881458764028, Press = -0.485900104678197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16699.876 -16699.876 -16829.713 -16829.713 251.17767 251.17767 44046.785 44046.785 -1230.4551 -1230.4551 45000 -16694.367 -16694.367 -16827.947 -16827.947 258.42038 258.42038 43999.203 43999.203 958.5947 958.5947 Loop time of 73.5625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.434 hours/ns, 13.594 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.147 | 73.147 | 73.147 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26887 | 0.26887 | 0.26887 | 0.0 | 0.37 Other | | 0.03231 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47626e+06 ave 2.47626e+06 max 2.47626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476258 Ave neighs/atom = 619.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916123411433, Press = -0.075355533806243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16694.367 -16694.367 -16827.947 -16827.947 258.42038 258.42038 43999.203 43999.203 958.5947 958.5947 46000 -16698.589 -16698.589 -16830.23 -16830.23 254.66824 254.66824 44028.489 44028.489 -474.14596 -474.14596 Loop time of 69.8085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.391 hours/ns, 14.325 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.403 | 69.403 | 69.403 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11689 | 0.11689 | 0.11689 | 0.0 | 0.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25682 | 0.25682 | 0.25682 | 0.0 | 0.37 Other | | 0.03194 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47815e+06 ave 2.47815e+06 max 2.47815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478148 Ave neighs/atom = 619.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.928552788996, Press = -1.24711629508426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16698.589 -16698.589 -16830.23 -16830.23 254.66824 254.66824 44028.489 44028.489 -474.14596 -474.14596 47000 -16705.197 -16705.197 -16831.461 -16831.461 244.26593 244.26593 44018.978 44018.978 -296.21675 -296.21675 Loop time of 69.233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.231 hours/ns, 14.444 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.855 | 68.855 | 68.855 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 0.17 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23233 | 0.23233 | 0.23233 | 0.0 | 0.34 Other | | 0.0315 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47734e+06 ave 2.47734e+06 max 2.47734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477344 Ave neighs/atom = 619.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.915181600504, Press = 0.441290154362068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16705.197 -16705.197 -16831.461 -16831.461 244.26593 244.26593 44018.978 44018.978 -296.21675 -296.21675 48000 -16698.337 -16698.337 -16830.298 -16830.298 255.28821 255.28821 43982.502 43982.502 1459.8666 1459.8666 Loop time of 68.0552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.904 hours/ns, 14.694 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.683 | 67.683 | 67.683 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11272 | 0.11272 | 0.11272 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22784 | 0.22784 | 0.22784 | 0.0 | 0.33 Other | | 0.03125 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47779e+06 ave 2.47779e+06 max 2.47779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477794 Ave neighs/atom = 619.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.891712715811, Press = -1.00620961457552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16698.337 -16698.337 -16830.298 -16830.298 255.28821 255.28821 43982.502 43982.502 1459.8666 1459.8666 49000 -16703.305 -16703.305 -16831.916 -16831.916 248.80741 248.80741 44051.643 44051.643 -1610.752 -1610.752 Loop time of 67.6691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.797 hours/ns, 14.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.298 | 67.298 | 67.298 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22704 | 0.22704 | 0.22704 | 0.0 | 0.34 Other | | 0.03115 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4791e+06 ave 2.4791e+06 max 2.4791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479100 Ave neighs/atom = 619.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.863735762882, Press = -0.52153944527493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16703.305 -16703.305 -16831.916 -16831.916 248.80741 248.80741 44051.643 44051.643 -1610.752 -1610.752 50000 -16700.976 -16700.976 -16835.26 -16835.26 259.78139 259.78139 43983.822 43983.822 1114.7924 1114.7924 Loop time of 68.1074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.919 hours/ns, 14.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.736 | 67.736 | 67.736 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1129 | 0.1129 | 0.1129 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2278 | 0.2278 | 0.2278 | 0.0 | 0.33 Other | | 0.03106 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4765e+06 ave 2.4765e+06 max 2.4765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476502 Ave neighs/atom = 619.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.865316556077, Press = 0.0583812100136503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16700.976 -16700.976 -16835.26 -16835.26 259.78139 259.78139 43983.822 43983.822 1114.7924 1114.7924 51000 -16695.755 -16695.755 -16827.915 -16827.915 255.67188 255.67188 44029.828 44029.828 -361.02236 -361.02236 Loop time of 68.7502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.097 hours/ns, 14.545 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.368 | 68.368 | 68.368 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11516 | 0.11516 | 0.11516 | 0.0 | 0.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23458 | 0.23458 | 0.23458 | 0.0 | 0.34 Other | | 0.03221 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47933e+06 ave 2.47933e+06 max 2.47933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479332 Ave neighs/atom = 619.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.882112421244, Press = -1.25745557624966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16695.755 -16695.755 -16827.915 -16827.915 255.67188 255.67188 44029.828 44029.828 -361.02236 -361.02236 52000 -16700.005 -16700.005 -16833.491 -16833.491 258.23637 258.23637 44029.6 44029.6 -713.11821 -713.11821 Loop time of 68.4348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.010 hours/ns, 14.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.059 | 68.059 | 68.059 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11427 | 0.11427 | 0.11427 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22939 | 0.22939 | 0.22939 | 0.0 | 0.34 Other | | 0.03163 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47704e+06 ave 2.47704e+06 max 2.47704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477038 Ave neighs/atom = 619.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916784535549, Press = 0.302284142491428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16700.005 -16700.005 -16833.491 -16833.491 258.23637 258.23637 44029.6 44029.6 -713.11821 -713.11821 53000 -16697.745 -16697.745 -16828.376 -16828.376 252.71307 252.71307 43984.526 43984.526 1441.3387 1441.3387 Loop time of 68.8555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.127 hours/ns, 14.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.481 | 68.481 | 68.481 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 0.16 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.22995 | 0.22995 | 0.22995 | 0.0 | 0.33 Other | | 0.03123 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47734e+06 ave 2.47734e+06 max 2.47734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477344 Ave neighs/atom = 619.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916720349117, Press = -0.785599810795556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16697.745 -16697.745 -16828.376 -16828.376 252.71307 252.71307 43984.526 43984.526 1441.3387 1441.3387 54000 -16699.688 -16699.688 -16827.793 -16827.793 247.82654 247.82654 44058.831 44058.831 -1645.5883 -1645.5883 Loop time of 68.7659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.102 hours/ns, 14.542 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.39 | 68.39 | 68.39 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 0.17 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.22986 | 0.22986 | 0.22986 | 0.0 | 0.33 Other | | 0.03185 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47836e+06 ave 2.47836e+06 max 2.47836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478356 Ave neighs/atom = 619.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.937534023589, Press = -0.590777100758882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16699.688 -16699.688 -16827.793 -16827.793 247.82654 247.82654 44058.831 44058.831 -1645.5883 -1645.5883 55000 -16695.334 -16695.334 -16827.543 -16827.543 255.76788 255.76788 43991.781 43991.781 1231.5748 1231.5748 Loop time of 68.9051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.140 hours/ns, 14.513 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.527 | 68.527 | 68.527 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11521 | 0.11521 | 0.11521 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23056 | 0.23056 | 0.23056 | 0.0 | 0.33 Other | | 0.03186 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4758e+06 ave 2.4758e+06 max 2.4758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475800 Ave neighs/atom = 618.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.963629353985, Press = 0.215949315463665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16695.334 -16695.334 -16827.543 -16827.543 255.76788 255.76788 43991.781 43991.781 1231.5748 1231.5748 56000 -16698.681 -16698.681 -16828.659 -16828.659 251.4511 251.4511 44025.635 44025.635 -296.59427 -296.59427 Loop time of 68.7227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.090 hours/ns, 14.551 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.346 | 68.346 | 68.346 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11576 | 0.11576 | 0.11576 | 0.0 | 0.17 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.22963 | 0.22963 | 0.22963 | 0.0 | 0.33 Other | | 0.0317 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47828e+06 ave 2.47828e+06 max 2.47828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478278 Ave neighs/atom = 619.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.97327141025, Press = -1.11428990912835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16698.681 -16698.681 -16828.659 -16828.659 251.4511 251.4511 44025.635 44025.635 -296.59427 -296.59427 57000 -16699.205 -16699.205 -16828.406 -16828.406 249.94799 249.94799 44035.542 44035.542 -692.5645 -692.5645 Loop time of 68.2 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.944 hours/ns, 14.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.826 | 67.826 | 67.826 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22917 | 0.22917 | 0.22917 | 0.0 | 0.34 Other | | 0.03159 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47711e+06 ave 2.47711e+06 max 2.47711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477110 Ave neighs/atom = 619.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.979056017283, Press = 0.299733814140926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16699.205 -16699.205 -16828.406 -16828.406 249.94799 249.94799 44035.542 44035.542 -692.5645 -692.5645 58000 -16703.573 -16703.573 -16832.735 -16832.735 249.87203 249.87203 43957.618 43957.618 2230.1064 2230.1064 Loop time of 68.7825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.106 hours/ns, 14.539 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.403 | 68.403 | 68.403 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1145 | 0.1145 | 0.1145 | 0.0 | 0.17 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.23343 | 0.23343 | 0.23343 | 0.0 | 0.34 Other | | 0.03171 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47685e+06 ave 2.47685e+06 max 2.47685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476850 Ave neighs/atom = 619.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.955972517254, Press = -0.848627714220746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16703.573 -16703.573 -16832.735 -16832.735 249.87203 249.87203 43957.618 43957.618 2230.1064 2230.1064 59000 -16698.396 -16698.396 -16829.315 -16829.315 253.27297 253.27297 44067.167 44067.167 -2045.8775 -2045.8775 Loop time of 69.0038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.168 hours/ns, 14.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.628 | 68.628 | 68.628 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23005 | 0.23005 | 0.23005 | 0.0 | 0.33 Other | | 0.0321 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47981e+06 ave 2.47981e+06 max 2.47981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479812 Ave neighs/atom = 619.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.949973011124, Press = -0.625191348075562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16698.396 -16698.396 -16829.315 -16829.315 253.27297 253.27297 44067.167 44067.167 -2045.8775 -2045.8775 60000 -16703.388 -16703.388 -16832.392 -16832.392 249.56621 249.56621 43996.104 43996.104 659.14791 659.14791 Loop time of 68.6363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.066 hours/ns, 14.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.261 | 68.261 | 68.261 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11402 | 0.11402 | 0.11402 | 0.0 | 0.17 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.22988 | 0.22988 | 0.22988 | 0.0 | 0.33 Other | | 0.03132 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4753e+06 ave 2.4753e+06 max 2.4753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475302 Ave neighs/atom = 618.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.925985930021, Press = -0.0429552384477345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16703.388 -16703.388 -16832.392 -16832.392 249.56621 249.56621 43996.104 43996.104 659.14791 659.14791 61000 -16697.393 -16697.393 -16827.297 -16827.297 251.30846 251.30846 44022.104 44022.104 -24.88595 -24.88595 Loop time of 67.7126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.809 hours/ns, 14.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.34 | 67.34 | 67.34 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11326 | 0.11326 | 0.11326 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22835 | 0.22835 | 0.22835 | 0.0 | 0.34 Other | | 0.03122 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47832e+06 ave 2.47832e+06 max 2.47832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478320 Ave neighs/atom = 619.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.911707274399, Press = -0.749033263100832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16697.393 -16697.393 -16827.297 -16827.297 251.30846 251.30846 44022.104 44022.104 -24.88595 -24.88595 62000 -16701.995 -16701.995 -16831.617 -16831.617 250.76341 250.76341 44023.51 44023.51 -417.89004 -417.89004 Loop time of 68.8771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.133 hours/ns, 14.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.496 | 68.496 | 68.496 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11418 | 0.11418 | 0.11418 | 0.0 | 0.17 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23555 | 0.23555 | 0.23555 | 0.0 | 0.34 Other | | 0.03158 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47718e+06 ave 2.47718e+06 max 2.47718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477184 Ave neighs/atom = 619.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.906740303031, Press = -0.114145606827439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16701.995 -16701.995 -16831.617 -16831.617 250.76341 250.76341 44023.51 44023.51 -417.89004 -417.89004 63000 -16696.672 -16696.672 -16830.067 -16830.067 258.06103 258.06103 43958.319 43958.319 2512.8018 2512.8018 Loop time of 68.0989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.916 hours/ns, 14.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.726 | 67.726 | 67.726 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.2283 | 0.2283 | 0.2283 | 0.0 | 0.34 Other | | 0.03149 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4777e+06 ave 2.4777e+06 max 2.4777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477704 Ave neighs/atom = 619.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893311590971, Press = -0.69805856330473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16696.672 -16696.672 -16830.067 -16830.067 258.06103 258.06103 43958.319 43958.319 2512.8018 2512.8018 64000 -16702.589 -16702.589 -16830.495 -16830.495 247.4426 247.4426 44079.877 44079.877 -2708.9142 -2708.9142 Loop time of 69.0323 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.176 hours/ns, 14.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.655 | 68.655 | 68.655 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11442 | 0.11442 | 0.11442 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23113 | 0.23113 | 0.23113 | 0.0 | 0.33 Other | | 0.03187 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47959e+06 ave 2.47959e+06 max 2.47959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479592 Ave neighs/atom = 619.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.885647842471, Press = -0.799676657790981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16702.589 -16702.589 -16830.495 -16830.495 247.4426 247.4426 44079.877 44079.877 -2708.9142 -2708.9142 65000 -16699.501 -16699.501 -16826.591 -16826.591 245.8636 245.8636 43992.904 43992.904 1176.5653 1176.5653 Loop time of 68.2664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.963 hours/ns, 14.648 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.887 | 67.887 | 67.887 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 0.17 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.22988 | 0.22988 | 0.22988 | 0.0 | 0.34 Other | | 0.03152 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47493e+06 ave 2.47493e+06 max 2.47493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474934 Ave neighs/atom = 618.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.891106457536, Press = 0.136351420944418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16699.501 -16699.501 -16826.591 -16826.591 245.8636 245.8636 43992.904 43992.904 1176.5653 1176.5653 66000 -16697.733 -16697.733 -16829.54 -16829.54 254.99021 254.99021 44018.716 44018.716 -12.817031 -12.817031 Loop time of 68.7582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.099 hours/ns, 14.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.382 | 68.382 | 68.382 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11412 | 0.11412 | 0.11412 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23022 | 0.23022 | 0.23022 | 0.0 | 0.33 Other | | 0.03175 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47777e+06 ave 2.47777e+06 max 2.47777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477766 Ave neighs/atom = 619.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.90747922265, Press = -0.815020335594724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16697.733 -16697.733 -16829.54 -16829.54 254.99021 254.99021 44018.716 44018.716 -12.817031 -12.817031 67000 -16696.522 -16696.522 -16829.533 -16829.533 257.31795 257.31795 44041.436 44041.436 -935.02051 -935.02051 Loop time of 68.6558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.071 hours/ns, 14.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.281 | 68.281 | 68.281 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22996 | 0.22996 | 0.22996 | 0.0 | 0.33 Other | | 0.03157 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47741e+06 ave 2.47741e+06 max 2.47741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477408 Ave neighs/atom = 619.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.92451393515, Press = 0.0696851389627491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16696.522 -16696.522 -16829.533 -16829.533 257.31795 257.31795 44041.436 44041.436 -935.02051 -935.02051 68000 -16700.907 -16700.907 -16828.135 -16828.135 246.13224 246.13224 43972.782 43972.782 1881.6933 1881.6933 Loop time of 68.2957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.971 hours/ns, 14.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.921 | 67.921 | 67.921 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.22963 | 0.22963 | 0.22963 | 0.0 | 0.34 Other | | 0.03154 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47644e+06 ave 2.47644e+06 max 2.47644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476438 Ave neighs/atom = 619.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.948077878047, Press = -0.338419595977576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16700.907 -16700.907 -16828.135 -16828.135 246.13224 246.13224 43972.782 43972.782 1881.6933 1881.6933 69000 -16695.498 -16695.498 -16830.226 -16830.226 260.6403 260.6403 44086.267 44086.267 -2797.6337 -2797.6337 Loop time of 68.2168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.949 hours/ns, 14.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.842 | 67.842 | 67.842 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22938 | 0.22938 | 0.22938 | 0.0 | 0.34 Other | | 0.03168 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4788e+06 ave 2.4788e+06 max 2.4788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478804 Ave neighs/atom = 619.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.966098776069, Press = -1.11235965521727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16695.498 -16695.498 -16830.226 -16830.226 260.6403 260.6403 44086.267 44086.267 -2797.6337 -2797.6337 70000 -16699.891 -16699.891 -16829.324 -16829.324 250.3977 250.3977 44002.498 44002.498 609.59414 609.59414 Loop time of 69.8199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.394 hours/ns, 14.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.438 | 69.438 | 69.438 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11581 | 0.11581 | 0.11581 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23368 | 0.23368 | 0.23368 | 0.0 | 0.33 Other | | 0.03191 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47429e+06 ave 2.47429e+06 max 2.47429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474294 Ave neighs/atom = 618.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.968003199203, Press = 0.462320589022067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16699.891 -16699.891 -16829.324 -16829.324 250.3977 250.3977 44002.498 44002.498 609.59414 609.59414 71000 -16695.825 -16695.825 -16826.815 -16826.815 253.4076 253.4076 44013.352 44013.352 387.12308 387.12308 Loop time of 68.0753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.910 hours/ns, 14.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.699 | 67.699 | 67.699 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.17 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.23161 | 0.23161 | 0.23161 | 0.0 | 0.34 Other | | 0.03166 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47792e+06 ave 2.47792e+06 max 2.47792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477922 Ave neighs/atom = 619.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.979588929949, Press = -0.650932589967799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16695.825 -16695.825 -16826.815 -16826.815 253.4076 253.4076 44013.352 44013.352 387.12308 387.12308 72000 -16698.205 -16698.205 -16828.393 -16828.393 251.85831 251.85831 44038.756 44038.756 -815.01219 -815.01219 Loop time of 67.78 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.828 hours/ns, 14.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.409 | 67.409 | 67.409 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11271 | 0.11271 | 0.11271 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22759 | 0.22759 | 0.22759 | 0.0 | 0.34 Other | | 0.03106 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47719e+06 ave 2.47719e+06 max 2.47719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477186 Ave neighs/atom = 619.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 44016.9016702494 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0