# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.52732940018177*${_u_distance} variable latticeconst_converted equal 3.52732940018177*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52732940018177 Lattice spacing in x,y,z = 3.52733 3.52733 3.52733 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2733 35.2733 35.2733) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00104499 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_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 43887.2182781029 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43887.2182781029/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43887.2182781029/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43887.2182781029/(1*1*${_u_distance}) variable V0_metal equal 43887.2182781029/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43887.2182781029*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43887.2182781029 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16624.337 -16624.337 -16775.869 -16775.869 293.15 293.15 43887.218 43887.218 3687.9551 3687.9551 1000 -16463.345 -16463.345 -16622.597 -16622.597 308.08316 308.08316 44208.468 44208.468 1394.1444 1394.1444 Loop time of 56.0827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.579 hours/ns, 17.831 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.608 | 55.608 | 55.608 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.115 | 0.115 | 0.115 | 0.0 | 0.21 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.32948 | 0.32948 | 0.32948 | 0.0 | 0.59 Other | | 0.03021 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16463.345 -16463.345 -16622.597 -16622.597 308.08316 308.08316 44208.468 44208.468 1394.1444 1394.1444 2000 -16473.154 -16473.154 -16627.119 -16627.119 297.85467 297.85467 44237.827 44237.827 -247.89264 -247.89264 Loop time of 54.2604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.072 hours/ns, 18.430 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.72 | 53.72 | 53.72 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16936 | 0.16936 | 0.16936 | 0.0 | 0.31 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.32247 | 0.32247 | 0.32247 | 0.0 | 0.59 Other | | 0.0484 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52019e+06 ave 1.52019e+06 max 1.52019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520186 Ave neighs/atom = 380.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16473.154 -16473.154 -16627.119 -16627.119 297.85467 297.85467 44237.827 44237.827 -247.89264 -247.89264 3000 -16469.984 -16469.984 -16626.375 -16626.375 302.54908 302.54908 44257.628 44257.628 -965.46178 -965.46178 Loop time of 50.7412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.095 hours/ns, 19.708 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.246 | 50.246 | 50.246 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.24 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.32415 | 0.32415 | 0.32415 | 0.0 | 0.64 Other | | 0.04897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51968e+06 ave 1.51968e+06 max 1.51968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519676 Ave neighs/atom = 379.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16469.984 -16469.984 -16626.375 -16626.375 302.54908 302.54908 44257.628 44257.628 -965.46178 -965.46178 4000 -16470.562 -16470.562 -16625.341 -16625.341 299.43183 299.43183 44249.159 44249.159 -568.95121 -568.95121 Loop time of 61.1374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.983 hours/ns, 16.357 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.439 | 60.439 | 60.439 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24572 | 0.24572 | 0.24572 | 0.0 | 0.40 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.42233 | 0.42233 | 0.42233 | 0.0 | 0.69 Other | | 0.0304 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51966e+06 ave 1.51966e+06 max 1.51966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519660 Ave neighs/atom = 379.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16470.562 -16470.562 -16625.341 -16625.341 299.43183 299.43183 44249.159 44249.159 -568.95121 -568.95121 5000 -16470.894 -16470.894 -16624.019 -16624.019 296.22893 296.22893 44214.928 44214.928 844.09931 844.09931 Loop time of 57.8872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.080 hours/ns, 17.275 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.375 | 57.375 | 57.375 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11639 | 0.11639 | 0.11639 | 0.0 | 0.20 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.33341 | 0.33341 | 0.33341 | 0.0 | 0.58 Other | | 0.06209 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519792 Ave neighs/atom = 379.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.960905300417, Press = -1072.25350249652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16470.894 -16470.894 -16624.019 -16624.019 296.22893 296.22893 44214.928 44214.928 844.09931 844.09931 6000 -16470.203 -16470.203 -16624.021 -16624.021 297.57124 297.57124 44171.771 44171.771 2679.8586 2679.8586 Loop time of 58.5505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.264 hours/ns, 17.079 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.97 | 57.97 | 57.97 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11569 | 0.11569 | 0.11569 | 0.0 | 0.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41875 | 0.41875 | 0.41875 | 0.0 | 0.72 Other | | 0.04557 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519916 Ave neighs/atom = 379.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.708668523623, Press = -63.2431949370773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16470.203 -16470.203 -16624.021 -16624.021 297.57124 297.57124 44171.771 44171.771 2679.8586 2679.8586 7000 -16472.001 -16472.001 -16623.791 -16623.791 293.64689 293.64689 44205.153 44205.153 1276.5917 1276.5917 Loop time of 51.2927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.248 hours/ns, 19.496 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.823 | 50.823 | 50.823 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10841 | 0.10841 | 0.10841 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33085 | 0.33085 | 0.33085 | 0.0 | 0.65 Other | | 0.03001 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52055e+06 ave 1.52055e+06 max 1.52055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520548 Ave neighs/atom = 380.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216745121044, Press = -18.9932495404004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16472.001 -16472.001 -16623.791 -16623.791 293.64689 293.64689 44205.153 44205.153 1276.5917 1276.5917 8000 -16471.901 -16471.901 -16622.897 -16622.897 292.11227 292.11227 44233.878 44233.878 137.93221 137.93221 Loop time of 51.8045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.390 hours/ns, 19.303 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.372 | 51.372 | 51.372 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10088 | 0.10088 | 0.10088 | 0.0 | 0.19 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28908 | 0.28908 | 0.28908 | 0.0 | 0.56 Other | | 0.04259 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52027e+06 ave 1.52027e+06 max 1.52027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520268 Ave neighs/atom = 380.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.292518983718, Press = -10.583871423022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16471.901 -16471.901 -16622.897 -16622.897 292.11227 292.11227 44233.878 44233.878 137.93221 137.93221 9000 -16470.252 -16470.252 -16624.64 -16624.64 298.67302 298.67302 44254.259 44254.259 -700.75653 -700.75653 Loop time of 54.7525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.209 hours/ns, 18.264 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.227 | 54.227 | 54.227 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14407 | 0.14407 | 0.14407 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31173 | 0.31173 | 0.31173 | 0.0 | 0.57 Other | | 0.06995 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519908 Ave neighs/atom = 379.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.366188726114, Press = -11.1635973201906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16470.252 -16470.252 -16624.64 -16624.64 298.67302 298.67302 44254.259 44254.259 -700.75653 -700.75653 10000 -16469.871 -16469.871 -16621.338 -16621.338 293.02276 293.02276 44258.66 44258.66 -741.57954 -741.57954 Loop time of 55.1902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.331 hours/ns, 18.119 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.671 | 54.671 | 54.671 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12524 | 0.12524 | 0.12524 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35116 | 0.35116 | 0.35116 | 0.0 | 0.64 Other | | 0.04259 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51954e+06 ave 1.51954e+06 max 1.51954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519542 Ave neighs/atom = 379.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.36120671952, Press = -13.2966129556521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16469.871 -16469.871 -16621.338 -16621.338 293.02276 293.02276 44258.66 44258.66 -741.57954 -741.57954 11000 -16470.537 -16470.537 -16622.879 -16622.879 294.71621 294.71621 44249.116 44249.116 -472.88994 -472.88994 Loop time of 62.4289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.341 hours/ns, 16.018 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.794 | 61.794 | 61.794 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17962 | 0.17962 | 0.17962 | 0.0 | 0.29 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.39402 | 0.39402 | 0.39402 | 0.0 | 0.63 Other | | 0.06111 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51934e+06 ave 1.51934e+06 max 1.51934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519344 Ave neighs/atom = 379.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.291547196281, Press = -14.9147789145872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16470.537 -16470.537 -16622.879 -16622.879 294.71621 294.71621 44249.116 44249.116 -472.88994 -472.88994 12000 -16469.545 -16469.545 -16619.247 -16619.247 289.60875 289.60875 44212.078 44212.078 1256.5367 1256.5367 Loop time of 53.406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.618 ns/day, 14.835 hours/ns, 18.724 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.981 | 52.981 | 52.981 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12832 | 0.12832 | 0.12832 | 0.0 | 0.24 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.26407 | 0.26407 | 0.26407 | 0.0 | 0.49 Other | | 0.03262 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519674 Ave neighs/atom = 379.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.448900296031, Press = -13.3716852850451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16469.545 -16469.545 -16619.247 -16619.247 289.60875 289.60875 44212.078 44212.078 1256.5367 1256.5367 13000 -16465.947 -16465.947 -16618.535 -16618.535 295.19107 295.19107 44196.888 44196.888 2005.5349 2005.5349 Loop time of 55.6473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.458 hours/ns, 17.970 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.189 | 55.189 | 55.189 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14013 | 0.14013 | 0.14013 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28793 | 0.28793 | 0.28793 | 0.0 | 0.52 Other | | 0.03022 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52022e+06 ave 1.52022e+06 max 1.52022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520216 Ave neighs/atom = 380.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.431868142763, Press = -6.07807487008473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16465.947 -16465.947 -16618.535 -16618.535 295.19107 295.19107 44196.888 44196.888 2005.5349 2005.5349 14000 -16471.892 -16471.892 -16624.298 -16624.298 294.83945 294.83945 44211.783 44211.783 999.65935 999.65935 Loop time of 56.9783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.827 hours/ns, 17.551 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.437 | 56.437 | 56.437 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1373 | 0.1373 | 0.1373 | 0.0 | 0.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.3512 | 0.3512 | 0.3512 | 0.0 | 0.62 Other | | 0.05261 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52033e+06 ave 1.52033e+06 max 1.52033e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520326 Ave neighs/atom = 380.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.616160606634, Press = -2.36234032679065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16471.892 -16471.892 -16624.298 -16624.298 294.83945 294.83945 44211.783 44211.783 999.65935 999.65935 15000 -16473.777 -16473.777 -16621.626 -16621.626 286.02482 286.02482 44239.547 44239.547 -77.782255 -77.782255 Loop time of 58.6244 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.285 hours/ns, 17.058 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.055 | 58.055 | 58.055 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 0.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41056 | 0.41056 | 0.41056 | 0.0 | 0.70 Other | | 0.05095 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52025e+06 ave 1.52025e+06 max 1.52025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520248 Ave neighs/atom = 380.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.597168841155, Press = -1.12227739157693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16473.777 -16473.777 -16621.626 -16621.626 286.02482 286.02482 44239.547 44239.547 -77.782255 -77.782255 16000 -16470.847 -16470.847 -16623.543 -16623.543 295.40102 295.40102 44275.166 44275.166 -1587.8364 -1587.8364 Loop time of 55.9484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.541 hours/ns, 17.874 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.432 | 55.432 | 55.432 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11479 | 0.11479 | 0.11479 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31627 | 0.31627 | 0.31627 | 0.0 | 0.57 Other | | 0.08496 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519740 Ave neighs/atom = 379.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.526847703321, Press = -3.22324774261211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16470.847 -16470.847 -16623.543 -16623.543 295.40102 295.40102 44275.166 44275.166 -1587.8364 -1587.8364 17000 -16471.937 -16471.937 -16623.217 -16623.217 292.66132 292.66132 44275.047 44275.047 -1556.1135 -1556.1135 Loop time of 57.9463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.491 ns/day, 16.096 hours/ns, 17.257 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.422 | 57.422 | 57.422 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12946 | 0.12946 | 0.12946 | 0.0 | 0.22 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36448 | 0.36448 | 0.36448 | 0.0 | 0.63 Other | | 0.03083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51946e+06 ave 1.51946e+06 max 1.51946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519460 Ave neighs/atom = 379.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.306005462564, Press = -6.69944666275217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16471.937 -16471.937 -16623.217 -16623.217 292.66132 292.66132 44275.047 44275.047 -1556.1135 -1556.1135 18000 -16472.399 -16472.399 -16623.082 -16623.082 291.50636 291.50636 44244.779 44244.779 -318.35266 -318.35266 Loop time of 53.0196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.728 hours/ns, 18.861 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.53 | 52.53 | 52.53 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099407 | 0.099407 | 0.099407 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33831 | 0.33831 | 0.33831 | 0.0 | 0.64 Other | | 0.05141 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51929e+06 ave 1.51929e+06 max 1.51929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519292 Ave neighs/atom = 379.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.252483224904, Press = -7.92492309911773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16472.399 -16472.399 -16623.082 -16623.082 291.50636 291.50636 44244.779 44244.779 -318.35266 -318.35266 19000 -16467.714 -16467.714 -16620.042 -16620.042 294.6888 294.6888 44207.82 44207.82 1442.0085 1442.0085 Loop time of 54.4128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.115 hours/ns, 18.378 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.969 | 53.969 | 53.969 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12201 | 0.12201 | 0.12201 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29144 | 0.29144 | 0.29144 | 0.0 | 0.54 Other | | 0.03072 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519786 Ave neighs/atom = 379.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189280330869, Press = -6.119220637876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16467.714 -16467.714 -16620.042 -16620.042 294.6888 294.6888 44207.82 44207.82 1442.0085 1442.0085 20000 -16471.067 -16471.067 -16622.689 -16622.689 293.32315 293.32315 44193.953 44193.953 1799.8396 1799.8396 Loop time of 63.2648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.574 hours/ns, 15.807 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.728 | 62.728 | 62.728 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16077 | 0.16077 | 0.16077 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33228 | 0.33228 | 0.33228 | 0.0 | 0.53 Other | | 0.04328 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52018e+06 ave 1.52018e+06 max 1.52018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520184 Ave neighs/atom = 380.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.246520457352, Press = -3.05832733335489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16471.067 -16471.067 -16622.689 -16622.689 293.32315 293.32315 44193.953 44193.953 1799.8396 1799.8396 21000 -16471.074 -16471.074 -16621.561 -16621.561 291.12791 291.12791 44213.981 44213.981 1043.8912 1043.8912 Loop time of 59.4536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.453 ns/day, 16.515 hours/ns, 16.820 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.972 | 58.972 | 58.972 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10406 | 0.10406 | 0.10406 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3294 | 0.3294 | 0.3294 | 0.0 | 0.55 Other | | 0.04773 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52021e+06 ave 1.52021e+06 max 1.52021e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520210 Ave neighs/atom = 380.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.363383384251, Press = -1.48041995118835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16471.074 -16471.074 -16621.561 -16621.561 291.12791 291.12791 44213.981 44213.981 1043.8912 1043.8912 22000 -16469.208 -16469.208 -16619.705 -16619.705 291.14667 291.14667 44249.357 44249.357 -271.92743 -271.92743 Loop time of 52.0759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.659 ns/day, 14.466 hours/ns, 19.203 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.598 | 51.598 | 51.598 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31293 | 0.31293 | 0.31293 | 0.0 | 0.60 Other | | 0.04355 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520004 Ave neighs/atom = 380.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.356603196385, Press = -1.66638114057729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16469.208 -16469.208 -16619.705 -16619.705 291.14667 291.14667 44249.357 44249.357 -271.92743 -271.92743 23000 -16472.911 -16472.911 -16621.873 -16621.873 288.17705 288.17705 44264.949 44264.949 -1115.3347 -1115.3347 Loop time of 48.6099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.503 hours/ns, 20.572 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.144 | 48.144 | 48.144 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11311 | 0.11311 | 0.11311 | 0.0 | 0.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.32219 | 0.32219 | 0.32219 | 0.0 | 0.66 Other | | 0.0301 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519802 Ave neighs/atom = 379.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.218326253667, Press = -2.62797547558107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16472.911 -16472.911 -16621.873 -16621.873 288.17705 288.17705 44264.949 44264.949 -1115.3347 -1115.3347 24000 -16467.738 -16467.738 -16622.374 -16622.374 299.15383 299.15383 44278.844 44278.844 -1578.9701 -1578.9701 Loop time of 45.7955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.721 hours/ns, 21.836 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.382 | 45.382 | 45.382 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10825 | 0.10825 | 0.10825 | 0.0 | 0.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.26117 | 0.26117 | 0.26117 | 0.0 | 0.57 Other | | 0.04361 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5197e+06 ave 1.5197e+06 max 1.5197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519702 Ave neighs/atom = 379.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208263983497, Press = -4.16941221917891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16467.738 -16467.738 -16622.374 -16622.374 299.15383 299.15383 44278.844 44278.844 -1578.9701 -1578.9701 25000 -16472.373 -16472.373 -16620.341 -16620.341 286.2557 286.2557 44260.794 44260.794 -839.29621 -839.29621 Loop time of 53.3378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.620 ns/day, 14.816 hours/ns, 18.748 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.847 | 52.847 | 52.847 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34521 | 0.34521 | 0.34521 | 0.0 | 0.65 Other | | 0.03069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51928e+06 ave 1.51928e+06 max 1.51928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519276 Ave neighs/atom = 379.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225329515258, Press = -6.51544961609634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16472.373 -16472.373 -16620.341 -16620.341 286.2557 286.2557 44260.794 44260.794 -839.29621 -839.29621 26000 -16469.235 -16469.235 -16621.367 -16621.367 294.30883 294.30883 44205.049 44205.049 1506.6538 1506.6538 Loop time of 51.0228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.173 hours/ns, 19.599 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.598 | 50.598 | 50.598 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095735 | 0.095735 | 0.095735 | 0.0 | 0.19 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.29848 | 0.29848 | 0.29848 | 0.0 | 0.58 Other | | 0.03004 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51968e+06 ave 1.51968e+06 max 1.51968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519678 Ave neighs/atom = 379.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.240171374965, Press = -5.30160824637211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16469.235 -16469.235 -16621.367 -16621.367 294.30883 294.30883 44205.049 44205.049 1506.6538 1506.6538 27000 -16473.492 -16473.492 -16623.958 -16623.958 291.08778 291.08778 44206.448 44206.448 1208.8693 1208.8693 Loop time of 53.7349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.926 hours/ns, 18.610 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.209 | 53.209 | 53.209 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15836 | 0.15836 | 0.15836 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.32442 | 0.32442 | 0.32442 | 0.0 | 0.60 Other | | 0.04309 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519970 Ave neighs/atom = 379.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22865027335, Press = -2.52436732278167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16473.492 -16473.492 -16623.958 -16623.958 291.08778 291.08778 44206.448 44206.448 1208.8693 1208.8693 28000 -16469.044 -16469.044 -16621.05 -16621.05 294.06624 294.06624 44217.978 44217.978 952.29781 952.29781 Loop time of 50.7602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.100 hours/ns, 19.700 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.287 | 50.287 | 50.287 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.32136 | 0.32136 | 0.32136 | 0.0 | 0.63 Other | | 0.03021 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52014e+06 ave 1.52014e+06 max 1.52014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520142 Ave neighs/atom = 380.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.156123857055, Press = -1.18534596121661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16469.044 -16469.044 -16621.05 -16621.05 294.06624 294.06624 44217.978 44217.978 952.29781 952.29781 29000 -16471.679 -16471.679 -16622.502 -16622.502 291.77694 291.77694 44244.656 44244.656 -276.86565 -276.86565 Loop time of 55.1848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.329 hours/ns, 18.121 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.661 | 54.661 | 54.661 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15766 | 0.15766 | 0.15766 | 0.0 | 0.29 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33579 | 0.33579 | 0.33579 | 0.0 | 0.61 Other | | 0.03028 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52015e+06 ave 1.52015e+06 max 1.52015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520148 Ave neighs/atom = 380.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132594572483, Press = -0.703574233665077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16471.679 -16471.679 -16622.502 -16622.502 291.77694 291.77694 44244.656 44244.656 -276.86565 -276.86565 30000 -16465.486 -16465.486 -16619.405 -16619.405 297.76624 297.76624 44288.74 44288.74 -1822.7576 -1822.7576 Loop time of 49.6978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.805 hours/ns, 20.122 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.264 | 49.264 | 49.264 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12609 | 0.12609 | 0.12609 | 0.0 | 0.25 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.2773 | 0.2773 | 0.2773 | 0.0 | 0.56 Other | | 0.03028 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51962e+06 ave 1.51962e+06 max 1.51962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519620 Ave neighs/atom = 379.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.197916504889, Press = -1.49957790414618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16465.486 -16465.486 -16619.405 -16619.405 297.76624 297.76624 44288.74 44288.74 -1822.7576 -1822.7576 31000 -16470.468 -16470.468 -16623.291 -16623.291 295.64554 295.64554 44308.876 44308.876 -2932.9423 -2932.9423 Loop time of 52.8716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.687 hours/ns, 18.914 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.437 | 52.437 | 52.437 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12079 | 0.12079 | 0.12079 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25115 | 0.25115 | 0.25115 | 0.0 | 0.48 Other | | 0.06291 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51941e+06 ave 1.51941e+06 max 1.51941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519406 Ave neighs/atom = 379.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215218644338, Press = -3.78812595455494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16470.468 -16470.468 -16623.291 -16623.291 295.64554 295.64554 44308.876 44308.876 -2932.9423 -2932.9423 32000 -16471.077 -16471.077 -16621.742 -16621.742 291.47051 291.47051 44250.74 44250.74 -493.15522 -493.15522 Loop time of 48.6088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.502 hours/ns, 20.572 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.188 | 48.188 | 48.188 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10628 | 0.10628 | 0.10628 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2843 | 0.2843 | 0.2843 | 0.0 | 0.58 Other | | 0.03037 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519124 Ave neighs/atom = 379.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.174108363218, Press = -4.70131193915851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16471.077 -16471.077 -16621.742 -16621.742 291.47051 291.47051 44250.74 44250.74 -493.15522 -493.15522 33000 -16470.721 -16470.721 -16622.949 -16622.949 294.49568 294.49568 44220.468 44220.468 703.90996 703.90996 Loop time of 40.1132 on 1 procs for 1000 steps with 4000 atoms Performance: 2.154 ns/day, 11.143 hours/ns, 24.929 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.751 | 39.751 | 39.751 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095208 | 0.095208 | 0.095208 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23704 | 0.23704 | 0.23704 | 0.0 | 0.59 Other | | 0.03011 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51968e+06 ave 1.51968e+06 max 1.51968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519676 Ave neighs/atom = 379.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.12012563628, Press = -2.55708582936043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16470.721 -16470.721 -16622.949 -16622.949 294.49568 294.49568 44220.468 44220.468 703.90996 703.90996 34000 -16468.384 -16468.384 -16618.823 -16618.823 291.03404 291.03404 44214.431 44214.431 1222.7268 1222.7268 Loop time of 40.0969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.155 ns/day, 11.138 hours/ns, 24.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.734 | 39.734 | 39.734 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095419 | 0.095419 | 0.095419 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23752 | 0.23752 | 0.23752 | 0.0 | 0.59 Other | | 0.02991 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519974 Ave neighs/atom = 379.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150433265307, Press = -1.6781800913496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16468.384 -16468.384 -16618.823 -16618.823 291.03404 291.03404 44214.431 44214.431 1222.7268 1222.7268 35000 -16474.556 -16474.556 -16625.863 -16625.863 292.71374 292.71374 44213.749 44213.749 742.13543 742.13543 Loop time of 39.7498 on 1 procs for 1000 steps with 4000 atoms Performance: 2.174 ns/day, 11.042 hours/ns, 25.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.385 | 39.385 | 39.385 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094784 | 0.094784 | 0.094784 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23986 | 0.23986 | 0.23986 | 0.0 | 0.60 Other | | 0.03004 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52001e+06 ave 1.52001e+06 max 1.52001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520014 Ave neighs/atom = 380.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112098076612, Press = -0.710341980549466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16474.556 -16474.556 -16625.863 -16625.863 292.71374 292.71374 44213.749 44213.749 742.13543 742.13543 36000 -16473.414 -16473.414 -16622.419 -16622.419 288.26181 288.26181 44256.125 44256.125 -789.45066 -789.45066 Loop time of 40.492 on 1 procs for 1000 steps with 4000 atoms Performance: 2.134 ns/day, 11.248 hours/ns, 24.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.119 | 40.119 | 40.119 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096333 | 0.096333 | 0.096333 | 0.0 | 0.24 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.24576 | 0.24576 | 0.24576 | 0.0 | 0.61 Other | | 0.03041 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519918 Ave neighs/atom = 379.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109188703197, Press = 0.722824506902494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16473.414 -16473.414 -16622.419 -16622.419 288.26181 288.26181 44256.125 44256.125 -789.45066 -789.45066 37000 -16469.362 -16469.362 -16622.124 -16622.124 295.5302 295.5302 44313.716 44313.716 -3042.4281 -3042.4281 Loop time of 40.2074 on 1 procs for 1000 steps with 4000 atoms Performance: 2.149 ns/day, 11.169 hours/ns, 24.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.843 | 39.843 | 39.843 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09524 | 0.09524 | 0.09524 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23792 | 0.23792 | 0.23792 | 0.0 | 0.59 Other | | 0.03169 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51959e+06 ave 1.51959e+06 max 1.51959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519594 Ave neighs/atom = 379.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127402554025, Press = -0.809206409245728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16469.362 -16469.362 -16622.124 -16622.124 295.5302 295.5302 44313.716 44313.716 -3042.4281 -3042.4281 38000 -16473.931 -16473.931 -16623.726 -16623.726 289.78914 289.78914 44273.39 44273.39 -1599.6824 -1599.6824 Loop time of 40.3492 on 1 procs for 1000 steps with 4000 atoms Performance: 2.141 ns/day, 11.208 hours/ns, 24.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.984 | 39.984 | 39.984 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095838 | 0.095838 | 0.095838 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23897 | 0.23897 | 0.23897 | 0.0 | 0.59 Other | | 0.03041 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.519e+06 ave 1.519e+06 max 1.519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519000 Ave neighs/atom = 379.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.114595002488, Press = -2.40292221443894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16473.931 -16473.931 -16623.726 -16623.726 289.78914 289.78914 44273.39 44273.39 -1599.6824 -1599.6824 39000 -16470.532 -16470.532 -16620.573 -16620.573 290.26478 290.26478 44241.506 44241.506 -43.205036 -43.205036 Loop time of 40.1119 on 1 procs for 1000 steps with 4000 atoms Performance: 2.154 ns/day, 11.142 hours/ns, 24.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.748 | 39.748 | 39.748 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09561 | 0.09561 | 0.09561 | 0.0 | 0.24 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23815 | 0.23815 | 0.23815 | 0.0 | 0.59 Other | | 0.0301 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51954e+06 ave 1.51954e+06 max 1.51954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519536 Ave neighs/atom = 379.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.05973134313, Press = -2.79713447935407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16470.532 -16470.532 -16620.573 -16620.573 290.26478 290.26478 44241.506 44241.506 -43.205036 -43.205036 40000 -16472.528 -16472.528 -16624.235 -16624.235 293.4862 293.4862 44205.705 44205.705 1235.3587 1235.3587 Loop time of 40.1916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.164 hours/ns, 24.881 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.826 | 39.826 | 39.826 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095988 | 0.095988 | 0.095988 | 0.0 | 0.24 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23904 | 0.23904 | 0.23904 | 0.0 | 0.59 Other | | 0.03022 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519916 Ave neighs/atom = 379.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.053149145143, Press = -2.28232261406639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16472.528 -16472.528 -16624.235 -16624.235 293.4862 293.4862 44205.705 44205.705 1235.3587 1235.3587 41000 -16469.48 -16469.48 -16622.714 -16622.714 296.44186 296.44186 44205.087 44205.087 1389.852 1389.852 Loop time of 39.8013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.056 hours/ns, 25.125 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.44 | 39.44 | 39.44 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094661 | 0.094661 | 0.094661 | 0.0 | 0.24 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.23657 | 0.23657 | 0.23657 | 0.0 | 0.59 Other | | 0.02986 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52018e+06 ave 1.52018e+06 max 1.52018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520182 Ave neighs/atom = 380.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.000983932425, Press = -1.2222730835608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16469.48 -16469.48 -16622.714 -16622.714 296.44186 296.44186 44205.087 44205.087 1389.852 1389.852 42000 -16473.995 -16473.995 -16624.657 -16624.657 291.46564 291.46564 44212.622 44212.622 856.84346 856.84346 Loop time of 40.2608 on 1 procs for 1000 steps with 4000 atoms Performance: 2.146 ns/day, 11.184 hours/ns, 24.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.891 | 39.891 | 39.891 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095338 | 0.095338 | 0.095338 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24408 | 0.24408 | 0.24408 | 0.0 | 0.61 Other | | 0.03061 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52016e+06 ave 1.52016e+06 max 1.52016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520160 Ave neighs/atom = 380.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.97805993508, Press = -0.66891312861785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16473.995 -16473.995 -16624.657 -16624.657 291.46564 291.46564 44212.622 44212.622 856.84346 856.84346 43000 -16471.845 -16471.845 -16622.098 -16622.098 290.67543 290.67543 44238.836 44238.836 -67.469923 -67.469923 Loop time of 39.7806 on 1 procs for 1000 steps with 4000 atoms Performance: 2.172 ns/day, 11.050 hours/ns, 25.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.419 | 39.419 | 39.419 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094582 | 0.094582 | 0.094582 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23705 | 0.23705 | 0.23705 | 0.0 | 0.60 Other | | 0.03024 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519816 Ave neighs/atom = 379.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.983461546128, Press = -0.745650702534124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16471.845 -16471.845 -16622.098 -16622.098 290.67543 290.67543 44238.836 44238.836 -67.469923 -67.469923 44000 -16472.195 -16472.195 -16619.377 -16619.377 284.73387 284.73387 44262.542 44262.542 -872.71531 -872.71531 Loop time of 39.9107 on 1 procs for 1000 steps with 4000 atoms Performance: 2.165 ns/day, 11.086 hours/ns, 25.056 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.546 | 39.546 | 39.546 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095572 | 0.095572 | 0.095572 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23882 | 0.23882 | 0.23882 | 0.0 | 0.60 Other | | 0.03014 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519770 Ave neighs/atom = 379.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.929046229384, Press = -0.91657974700451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16472.195 -16472.195 -16619.377 -16619.377 284.73387 284.73387 44262.542 44262.542 -872.71531 -872.71531 45000 -16472.121 -16472.121 -16621.5 -16621.5 288.98414 288.98414 44291.788 44291.788 -2166.5569 -2166.5569 Loop time of 39.9906 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.108 hours/ns, 25.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.625 | 39.625 | 39.625 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097287 | 0.097287 | 0.097287 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2379 | 0.2379 | 0.2379 | 0.0 | 0.59 Other | | 0.02996 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519690 Ave neighs/atom = 379.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.927050373583, Press = -2.07162189382922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16472.121 -16472.121 -16621.5 -16621.5 288.98414 288.98414 44291.788 44291.788 -2166.5569 -2166.5569 46000 -16466.895 -16466.895 -16621.359 -16621.359 298.82081 298.82081 44269.682 44269.682 -1130.5529 -1130.5529 Loop time of 40.2332 on 1 procs for 1000 steps with 4000 atoms Performance: 2.147 ns/day, 11.176 hours/ns, 24.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.87 | 39.87 | 39.87 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095006 | 0.095006 | 0.095006 | 0.0 | 0.24 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23813 | 0.23813 | 0.23813 | 0.0 | 0.59 Other | | 0.03002 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51921e+06 ave 1.51921e+06 max 1.51921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519210 Ave neighs/atom = 379.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.90723621445, Press = -3.12224660692624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16466.895 -16466.895 -16621.359 -16621.359 298.82081 298.82081 44269.682 44269.682 -1130.5529 -1130.5529 47000 -16473.768 -16473.768 -16623.178 -16623.178 289.04412 289.04412 44215.849 44215.849 817.26504 817.26504 Loop time of 39.5555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.184 ns/day, 10.988 hours/ns, 25.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.194 | 39.194 | 39.194 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094597 | 0.094597 | 0.094597 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2364 | 0.2364 | 0.2364 | 0.0 | 0.60 Other | | 0.02995 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519530 Ave neighs/atom = 379.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.905478323197, Press = -2.07410386522991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16473.768 -16473.768 -16623.178 -16623.178 289.04412 289.04412 44215.849 44215.849 817.26504 817.26504 48000 -16468.711 -16468.711 -16621.656 -16621.656 295.88238 295.88238 44217.109 44217.109 949.3935 949.3935 Loop time of 39.99 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.108 hours/ns, 25.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.623 | 39.623 | 39.623 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095446 | 0.095446 | 0.095446 | 0.0 | 0.24 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.23811 | 0.23811 | 0.23811 | 0.0 | 0.60 Other | | 0.03307 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519836 Ave neighs/atom = 379.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.900129706572, Press = -1.14666812596997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16468.711 -16468.711 -16621.656 -16621.656 295.88238 295.88238 44217.109 44217.109 949.3935 949.3935 49000 -16473.16 -16473.16 -16625.882 -16625.882 295.45115 295.45115 44215.52 44215.52 729.90562 729.90562 Loop time of 40.1927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.165 hours/ns, 24.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.829 | 39.829 | 39.829 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095953 | 0.095953 | 0.095953 | 0.0 | 0.24 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23802 | 0.23802 | 0.23802 | 0.0 | 0.59 Other | | 0.03009 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.860553784317, Press = -0.537050960678916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16473.16 -16473.16 -16625.882 -16625.882 295.45115 295.45115 44215.52 44215.52 729.90562 729.90562 50000 -16467.681 -16467.681 -16619.226 -16619.226 293.17331 293.17331 44247.721 44247.721 -155.89469 -155.89469 Loop time of 39.4795 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.967 hours/ns, 25.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.12 | 39.12 | 39.12 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09439 | 0.09439 | 0.09439 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23563 | 0.23563 | 0.23563 | 0.0 | 0.60 Other | | 0.02958 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51999e+06 ave 1.51999e+06 max 1.51999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519992 Ave neighs/atom = 379.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868289529434, Press = -0.117668290189466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16467.681 -16467.681 -16619.226 -16619.226 293.17331 293.17331 44247.721 44247.721 -155.89469 -155.89469 51000 -16473.157 -16473.157 -16623.012 -16623.012 289.90632 289.90632 44292.058 44292.058 -2321.579 -2321.579 Loop time of 39.9745 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.104 hours/ns, 25.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.61 | 39.61 | 39.61 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095416 | 0.095416 | 0.095416 | 0.0 | 0.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.23875 | 0.23875 | 0.23875 | 0.0 | 0.60 Other | | 0.03021 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51965e+06 ave 1.51965e+06 max 1.51965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519650 Ave neighs/atom = 379.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.8864549417, Press = -0.43517810662084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16473.157 -16473.157 -16623.012 -16623.012 289.90632 289.90632 44292.058 44292.058 -2321.579 -2321.579 52000 -16465.71 -16465.71 -16620.221 -16620.221 298.9133 298.9133 44312.064 44312.064 -2778.1857 -2778.1857 Loop time of 40.1702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.151 ns/day, 11.158 hours/ns, 24.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.805 | 39.805 | 39.805 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095645 | 0.095645 | 0.095645 | 0.0 | 0.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.23909 | 0.23909 | 0.23909 | 0.0 | 0.60 Other | | 0.03036 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51933e+06 ave 1.51933e+06 max 1.51933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519334 Ave neighs/atom = 379.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.916075944455, Press = -1.88467419147099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16465.71 -16465.71 -16620.221 -16620.221 298.9133 298.9133 44312.064 44312.064 -2778.1857 -2778.1857 53000 -16471.747 -16471.747 -16622.641 -16622.641 291.91376 291.91376 44244.97 44244.97 -284.40869 -284.40869 Loop time of 40.3947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.139 ns/day, 11.221 hours/ns, 24.756 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.028 | 40.028 | 40.028 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09707 | 0.09707 | 0.09707 | 0.0 | 0.24 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.23914 | 0.23914 | 0.23914 | 0.0 | 0.59 Other | | 0.03038 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51906e+06 ave 1.51906e+06 max 1.51906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519062 Ave neighs/atom = 379.765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.946731916711, Press = -1.60492440528952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16471.747 -16471.747 -16622.641 -16622.641 291.91376 291.91376 44244.97 44244.97 -284.40869 -284.40869 54000 -16461.501 -16461.501 -16618.398 -16618.398 303.52933 303.52933 44239.802 44239.802 378.0251 378.0251 Loop time of 39.7306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.175 ns/day, 11.036 hours/ns, 25.170 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.37 | 39.37 | 39.37 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094352 | 0.094352 | 0.094352 | 0.0 | 0.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23643 | 0.23643 | 0.23643 | 0.0 | 0.60 Other | | 0.02997 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519666 Ave neighs/atom = 379.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.989570128189, Press = -1.43491210196023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16461.501 -16461.501 -16618.398 -16618.398 303.52933 303.52933 44239.802 44239.802 378.0251 378.0251 55000 -16471.288 -16471.288 -16621.395 -16621.395 290.39308 290.39308 44219.529 44219.529 842.1415 842.1415 Loop time of 39.8831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.166 ns/day, 11.079 hours/ns, 25.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.519 | 39.519 | 39.519 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095146 | 0.095146 | 0.095146 | 0.0 | 0.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.23872 | 0.23872 | 0.23872 | 0.0 | 0.60 Other | | 0.02994 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519868 Ave neighs/atom = 379.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.011602488929, Press = -0.943161576869068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16471.288 -16471.288 -16621.395 -16621.395 290.39308 290.39308 44219.529 44219.529 842.1415 842.1415 56000 -16463.038 -16463.038 -16617.905 -16617.905 299.60089 299.60089 44226.467 44226.467 905.29281 905.29281 Loop time of 40.2585 on 1 procs for 1000 steps with 4000 atoms Performance: 2.146 ns/day, 11.183 hours/ns, 24.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.893 | 39.893 | 39.893 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095675 | 0.095675 | 0.095675 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23917 | 0.23917 | 0.23917 | 0.0 | 0.59 Other | | 0.03029 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52004e+06 ave 1.52004e+06 max 1.52004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520036 Ave neighs/atom = 380.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.04720421981, Press = -0.360578849971732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16463.038 -16463.038 -16617.905 -16617.905 299.60089 299.60089 44226.467 44226.467 905.29281 905.29281 57000 -16472.418 -16472.418 -16622.307 -16622.307 289.97036 289.97036 44259.732 44259.732 -924.9628 -924.9628 Loop time of 40.3401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.206 hours/ns, 24.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.974 | 39.974 | 39.974 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095476 | 0.095476 | 0.095476 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23994 | 0.23994 | 0.23994 | 0.0 | 0.59 Other | | 0.0303 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52009e+06 ave 1.52009e+06 max 1.52009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520090 Ave neighs/atom = 380.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44238.6615641314 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0