# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.205006867647171*${_u_distance} variable latticeconst_converted equal 4.205006867647171*1 lattice fcc ${latticeconst_converted} lattice fcc 4.20500686764717 Lattice spacing in x,y,z = 4.20501 4.20501 4.20501 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.0501 42.0501 42.0501) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000470161 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1084) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 74353.2794273218 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 74353.2794273218/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 74353.2794273218/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 74353.2794273218/(1*1*${_u_distance}) variable V0_metal equal 74353.2794273218/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 74353.2794273218*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 74353.2794273218 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 49.584334 49.584334 -112.28645 -112.28645 313.15 313.15 74353.279 74353.279 2325.3447 2325.3447 1000 140.42844 140.42844 -21.929632 -21.929632 314.0927 314.0927 110439.42 110439.42 4751.7492 4751.7492 Loop time of 62.0642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.240 hours/ns, 16.112 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.115 | 60.115 | 60.115 | 0.0 | 96.86 Neigh | 1.2765 | 1.2765 | 1.2765 | 0.0 | 2.06 Comm | 0.13707 | 0.13707 | 0.13707 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47597 | 0.47597 | 0.47597 | 0.0 | 0.77 Other | | 0.05963 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7627 ave 7627 max 7627 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: 632574 ave 632574 max 632574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632574 Ave neighs/atom = 158.143 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 140.42844 140.42844 -21.929632 -21.929632 314.0927 314.0927 110439.42 110439.42 4751.7492 4751.7492 2000 139.4638 139.4638 -19.636202 -19.636202 307.78975 307.78975 150801.17 150801.17 2429.9733 2429.9733 Loop time of 44.0597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.696 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.352 | 42.352 | 42.352 | 0.0 | 96.12 Neigh | 1.1422 | 1.1422 | 1.1422 | 0.0 | 2.59 Comm | 0.090726 | 0.090726 | 0.090726 | 0.0 | 0.21 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.43627 | 0.43627 | 0.43627 | 0.0 | 0.99 Other | | 0.03867 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6689 ave 6689 max 6689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466750 ave 466750 max 466750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466750 Ave neighs/atom = 116.688 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 139.4638 139.4638 -19.636202 -19.636202 307.78975 307.78975 150801.17 150801.17 2429.9733 2429.9733 3000 144.067 144.067 -17.505683 -17.505683 312.57331 312.57331 194415.21 194415.21 1523.2671 1523.2671 Loop time of 33.7121 on 1 procs for 1000 steps with 4000 atoms Performance: 2.563 ns/day, 9.364 hours/ns, 29.663 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.31 | 32.31 | 32.31 | 0.0 | 95.84 Neigh | 0.74207 | 0.74207 | 0.74207 | 0.0 | 2.20 Comm | 0.12582 | 0.12582 | 0.12582 | 0.0 | 0.37 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.45576 | 0.45576 | 0.45576 | 0.0 | 1.35 Other | | 0.0786 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360384 ave 360384 max 360384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360384 Ave neighs/atom = 90.096 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 144.067 144.067 -17.505683 -17.505683 312.57331 312.57331 194415.21 194415.21 1523.2671 1523.2671 4000 147.11555 147.11555 -14.527976 -14.527976 312.71037 312.71037 243573.68 243573.68 1072.3724 1072.3724 Loop time of 26.8089 on 1 procs for 1000 steps with 4000 atoms Performance: 3.223 ns/day, 7.447 hours/ns, 37.301 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.328 | 25.328 | 25.328 | 0.0 | 94.47 Neigh | 0.70369 | 0.70369 | 0.70369 | 0.0 | 2.62 Comm | 0.14148 | 0.14148 | 0.14148 | 0.0 | 0.53 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.59824 | 0.59824 | 0.59824 | 0.0 | 2.23 Other | | 0.03777 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286924 ave 286924 max 286924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286924 Ave neighs/atom = 71.731 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 147.11555 147.11555 -14.527976 -14.527976 312.71037 312.71037 243573.68 243573.68 1072.3724 1072.3724 5000 149.4313 149.4313 -11.714319 -11.714319 311.74712 311.74712 299768.91 299768.91 802.05326 802.05326 Loop time of 22.2991 on 1 procs for 1000 steps with 4000 atoms Performance: 3.875 ns/day, 6.194 hours/ns, 44.845 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.183 | 21.183 | 21.183 | 0.0 | 94.99 Neigh | 0.64213 | 0.64213 | 0.64213 | 0.0 | 2.88 Comm | 0.03896 | 0.03896 | 0.03896 | 0.0 | 0.17 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.37753 | 0.37753 | 0.37753 | 0.0 | 1.69 Other | | 0.05759 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4996 ave 4996 max 4996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231888 ave 231888 max 231888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231888 Ave neighs/atom = 57.972 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 310.33087666531, Press = 798.432847574468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.021 | 7.021 | 7.021 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 149.4313 149.4313 -11.714319 -11.714319 311.74712 311.74712 299768.91 299768.91 802.05326 802.05326 6000 153.54575 153.54575 -9.8987367 -9.8987367 316.19444 316.19444 365095.69 365095.69 618.47019 618.47019 Loop time of 18.3096 on 1 procs for 1000 steps with 4000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.616 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.23 | 17.23 | 17.23 | 0.0 | 94.10 Neigh | 0.54581 | 0.54581 | 0.54581 | 0.0 | 2.98 Comm | 0.055701 | 0.055701 | 0.055701 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42062 | 0.42062 | 0.42062 | 0.0 | 2.30 Other | | 0.05721 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4577 ave 4577 max 4577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191200 ave 191200 max 191200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191200 Ave neighs/atom = 47.8 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.751195844426, Press = 696.083368400173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 153.54575 153.54575 -9.8987367 -9.8987367 316.19444 316.19444 365095.69 365095.69 618.47019 618.47019 7000 153.67642 153.67642 -9.0661249 -9.0661249 314.83649 314.83649 441730.21 441730.21 468.71179 468.71179 Loop time of 15.4537 on 1 procs for 1000 steps with 4000 atoms Performance: 5.591 ns/day, 4.293 hours/ns, 64.709 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.239 | 14.239 | 14.239 | 0.0 | 92.14 Neigh | 0.54734 | 0.54734 | 0.54734 | 0.0 | 3.54 Comm | 0.13302 | 0.13302 | 0.13302 | 0.0 | 0.86 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45766 | 0.45766 | 0.45766 | 0.0 | 2.96 Other | | 0.07668 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158076 ave 158076 max 158076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158076 Ave neighs/atom = 39.519 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.076922810295, Press = 621.279683703803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 153.67642 153.67642 -9.0661249 -9.0661249 314.83649 314.83649 441730.21 441730.21 468.71179 468.71179 8000 153.15662 153.15662 -7.1021694 -7.1021694 310.03149 310.03149 530568.86 530568.86 379.42313 379.42313 Loop time of 13.0257 on 1 procs for 1000 steps with 4000 atoms Performance: 6.633 ns/day, 3.618 hours/ns, 76.772 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.983 | 11.983 | 11.983 | 0.0 | 91.99 Neigh | 0.45797 | 0.45797 | 0.45797 | 0.0 | 3.52 Comm | 0.1308 | 0.1308 | 0.1308 | 0.0 | 1.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41751 | 0.41751 | 0.41751 | 0.0 | 3.21 Other | | 0.03661 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131312 ave 131312 max 131312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131312 Ave neighs/atom = 32.828 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.082310848577, Press = 557.310362360889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 153.15662 153.15662 -7.1021694 -7.1021694 310.03149 310.03149 530568.86 530568.86 379.42313 379.42313 9000 155.54236 155.54236 -5.6212569 -5.6212569 311.78194 311.78194 635437.33 635437.33 313.47619 313.47619 Loop time of 11.3945 on 1 procs for 1000 steps with 4000 atoms Performance: 7.583 ns/day, 3.165 hours/ns, 87.761 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.429 | 10.429 | 10.429 | 0.0 | 91.53 Neigh | 0.42207 | 0.42207 | 0.42207 | 0.0 | 3.70 Comm | 0.04853 | 0.04853 | 0.04853 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4385 | 0.4385 | 0.4385 | 0.0 | 3.85 Other | | 0.05639 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3521 ave 3521 max 3521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109296 ave 109296 max 109296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109296 Ave neighs/atom = 27.324 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.140300750851, Press = 505.752549049303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 155.54236 155.54236 -5.6212569 -5.6212569 311.78194 311.78194 635437.33 635437.33 313.47619 313.47619 10000 155.26424 155.26424 -5.0012442 -5.0012442 310.04446 310.04446 758819.92 758819.92 250.81735 250.81735 Loop time of 9.18611 on 1 procs for 1000 steps with 4000 atoms Performance: 9.406 ns/day, 2.552 hours/ns, 108.860 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2904 | 8.2904 | 8.2904 | 0.0 | 90.25 Neigh | 0.27459 | 0.27459 | 0.27459 | 0.0 | 2.99 Comm | 0.056981 | 0.056981 | 0.056981 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52816 | 0.52816 | 0.52816 | 0.0 | 5.75 Other | | 0.03593 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92372 ave 92372 max 92372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92372 Ave neighs/atom = 23.093 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.198156392037, Press = 462.177410099393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 155.26424 155.26424 -5.0012442 -5.0012442 310.04446 310.04446 758819.92 758819.92 250.81735 250.81735 11000 156.70918 156.70918 -4.1190988 -4.1190988 311.13322 311.13322 902705.86 902705.86 209.82131 209.82131 Loop time of 8.05903 on 1 procs for 1000 steps with 4000 atoms Performance: 10.721 ns/day, 2.239 hours/ns, 124.084 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0953 | 7.0953 | 7.0953 | 0.0 | 88.04 Neigh | 0.3848 | 0.3848 | 0.3848 | 0.0 | 4.77 Comm | 0.10533 | 0.10533 | 0.10533 | 0.0 | 1.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41768 | 0.41768 | 0.41768 | 0.0 | 5.18 Other | | 0.05588 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3061 ave 3061 max 3061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77774 ave 77774 max 77774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77774 Ave neighs/atom = 19.4435 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.052418245929, Press = 424.254495167409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 156.70918 156.70918 -4.1190988 -4.1190988 311.13322 311.13322 902705.86 902705.86 209.82131 209.82131 12000 157.6006 157.6006 -3.8465924 -3.8465924 312.33053 312.33053 1070591.1 1070591.1 170.75472 170.75472 Loop time of 6.83811 on 1 procs for 1000 steps with 4000 atoms Performance: 12.635 ns/day, 1.899 hours/ns, 146.239 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0308 | 6.0308 | 6.0308 | 0.0 | 88.19 Neigh | 0.31453 | 0.31453 | 0.31453 | 0.0 | 4.60 Comm | 0.083522 | 0.083522 | 0.083522 | 0.0 | 1.22 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.37428 | 0.37428 | 0.37428 | 0.0 | 5.47 Other | | 0.03491 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64770 ave 64770 max 64770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64770 Ave neighs/atom = 16.1925 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.809694649163, Press = 391.226821571507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.061 | 7.061 | 7.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 157.6006 157.6006 -3.8465924 -3.8465924 312.33053 312.33053 1070591.1 1070591.1 170.75472 170.75472 13000 152.22135 152.22135 -2.7155287 -2.7155287 299.7359 299.7359 1267513.2 1267513.2 141.18237 141.18237 Loop time of 6.50999 on 1 procs for 1000 steps with 4000 atoms Performance: 13.272 ns/day, 1.808 hours/ns, 153.610 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6231 | 5.6231 | 5.6231 | 0.0 | 86.38 Neigh | 0.29484 | 0.29484 | 0.29484 | 0.0 | 4.53 Comm | 0.043145 | 0.043145 | 0.043145 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46375 | 0.46375 | 0.46375 | 0.0 | 7.12 Other | | 0.08514 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2784 ave 2784 max 2784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55044 ave 55044 max 55044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55044 Ave neighs/atom = 13.761 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.714334527744, Press = 362.424723358972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.069 | 7.069 | 7.069 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 152.22135 152.22135 -2.7155287 -2.7155287 299.7359 299.7359 1267513.2 1267513.2 141.18237 141.18237 14000 160.78461 160.78461 -2.4328899 -2.4328899 315.75532 315.75532 1498587.1 1498587.1 122.90877 122.90877 Loop time of 5.86881 on 1 procs for 1000 steps with 4000 atoms Performance: 14.722 ns/day, 1.630 hours/ns, 170.392 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.978 | 4.978 | 4.978 | 0.0 | 84.82 Neigh | 0.35657 | 0.35657 | 0.35657 | 0.0 | 6.08 Comm | 0.062207 | 0.062207 | 0.062207 | 0.0 | 1.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43688 | 0.43688 | 0.43688 | 0.0 | 7.44 Other | | 0.03507 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2602 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46078 ave 46078 max 46078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46078 Ave neighs/atom = 11.5195 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.746619357069, Press = 337.180689795806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 160.78461 160.78461 -2.4328899 -2.4328899 315.75532 315.75532 1498587.1 1498587.1 122.90877 122.90877 15000 161.16467 161.16467 -2.3425039 -2.3425039 316.31571 316.31571 1769329.3 1769329.3 101.6946 101.6946 Loop time of 5.11656 on 1 procs for 1000 steps with 4000 atoms Performance: 16.886 ns/day, 1.421 hours/ns, 195.444 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2119 | 4.2119 | 4.2119 | 0.0 | 82.32 Neigh | 0.37353 | 0.37353 | 0.37353 | 0.0 | 7.30 Comm | 0.082806 | 0.082806 | 0.082806 | 0.0 | 1.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38429 | 0.38429 | 0.38429 | 0.0 | 7.51 Other | | 0.06402 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2469 ave 2469 max 2469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38994 ave 38994 max 38994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38994 Ave neighs/atom = 9.7485 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.796452916983, Press = 314.798535787766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.087 | 7.087 | 7.087 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 161.16467 161.16467 -2.3425039 -2.3425039 316.31571 316.31571 1769329.3 1769329.3 101.6946 101.6946 16000 158.83304 158.83304 -2.0141126 -2.0141126 311.16972 311.16972 2086922.6 2086922.6 84.333031 84.333031 Loop time of 4.54182 on 1 procs for 1000 steps with 4000 atoms Performance: 19.023 ns/day, 1.262 hours/ns, 220.176 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6672 | 3.6672 | 3.6672 | 0.0 | 80.74 Neigh | 0.29411 | 0.29411 | 0.29411 | 0.0 | 6.48 Comm | 0.055078 | 0.055078 | 0.055078 | 0.0 | 1.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47107 | 0.47107 | 0.47107 | 0.0 | 10.37 Other | | 0.05434 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2290 ave 2290 max 2290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33158 ave 33158 max 33158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33158 Ave neighs/atom = 8.2895 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.834139629504, Press = 294.86816932621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 158.83304 158.83304 -2.0141126 -2.0141126 311.16972 311.16972 2086922.6 2086922.6 84.333031 84.333031 17000 160.96723 160.96723 -1.358268 -1.358268 314.02968 314.02968 2458643.2 2458643.2 73.163577 73.163577 Loop time of 4.18889 on 1 procs for 1000 steps with 4000 atoms Performance: 20.626 ns/day, 1.164 hours/ns, 238.727 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4929 | 3.4929 | 3.4929 | 0.0 | 83.38 Neigh | 0.14566 | 0.14566 | 0.14566 | 0.0 | 3.48 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 0.46 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.51637 | 0.51637 | 0.51637 | 0.0 | 12.33 Other | | 0.01453 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27770 ave 27770 max 27770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27770 Ave neighs/atom = 6.9425 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.814260996712, Press = 277.011530659183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.119 | 7.119 | 7.119 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 160.96723 160.96723 -1.358268 -1.358268 314.02968 314.02968 2458643.2 2458643.2 73.163577 73.163577 18000 164.24833 164.24833 -1.3815614 -1.3815614 320.42227 320.42227 2894512.2 2894512.2 62.221274 62.221274 Loop time of 3.80377 on 1 procs for 1000 steps with 4000 atoms Performance: 22.714 ns/day, 1.057 hours/ns, 262.897 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.016 | 3.016 | 3.016 | 0.0 | 79.29 Neigh | 0.14104 | 0.14104 | 0.14104 | 0.0 | 3.71 Comm | 0.017923 | 0.017923 | 0.017923 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.61467 | 0.61467 | 0.61467 | 0.0 | 16.16 Other | | 0.01408 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2035 ave 2035 max 2035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23760 ave 23760 max 23760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23760 Ave neighs/atom = 5.94 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878948301049, Press = 260.960509623924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.144 | 7.144 | 7.144 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 164.24833 164.24833 -1.3815614 -1.3815614 320.42227 320.42227 2894512.2 2894512.2 62.221274 62.221274 19000 161.44862 161.44862 -1.1926212 -1.1926212 314.64052 314.64052 3404200.8 3404200.8 52.240809 52.240809 Loop time of 3.17331 on 1 procs for 1000 steps with 4000 atoms Performance: 27.227 ns/day, 0.881 hours/ns, 315.129 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5405 | 2.5405 | 2.5405 | 0.0 | 80.06 Neigh | 0.15564 | 0.15564 | 0.15564 | 0.0 | 4.90 Comm | 0.017574 | 0.017574 | 0.017574 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4055 | 0.4055 | 0.4055 | 0.0 | 12.78 Other | | 0.05402 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1953 ave 1953 max 1953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20564 ave 20564 max 20564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20564 Ave neighs/atom = 5.141 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.854996314182, Press = 246.444584059705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.158 | 7.158 | 7.158 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 161.44862 161.44862 -1.1926212 -1.1926212 314.64052 314.64052 3404200.8 3404200.8 52.240809 52.240809 20000 159.42815 159.42815 -0.99502262 -0.99502262 310.3495 310.3495 4002545.7 4002545.7 43.57309 43.57309 Loop time of 3.05983 on 1 procs for 1000 steps with 4000 atoms Performance: 28.237 ns/day, 0.850 hours/ns, 326.816 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3883 | 2.3883 | 2.3883 | 0.0 | 78.05 Neigh | 0.15381 | 0.15381 | 0.15381 | 0.0 | 5.03 Comm | 0.056782 | 0.056782 | 0.056782 | 0.0 | 1.86 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4472 | 0.4472 | 0.4472 | 0.0 | 14.62 Other | | 0.01366 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1797 ave 1797 max 1797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17296 ave 17296 max 17296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17296 Ave neighs/atom = 4.324 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.885568420445, Press = 233.296624190615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.188 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 159.42815 159.42815 -0.99502262 -0.99502262 310.3495 310.3495 4002545.7 4002545.7 43.57309 43.57309 21000 160.54473 160.54473 -0.81919211 -0.81919211 312.16945 312.16945 4701869.6 4701869.6 37.1565 37.1565 Loop time of 2.69453 on 1 procs for 1000 steps with 4000 atoms Performance: 32.065 ns/day, 0.748 hours/ns, 371.123 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8951 | 1.8951 | 1.8951 | 0.0 | 70.33 Neigh | 0.11245 | 0.11245 | 0.11245 | 0.0 | 4.17 Comm | 0.076421 | 0.076421 | 0.076421 | 0.0 | 2.84 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55653 | 0.55653 | 0.55653 | 0.0 | 20.65 Other | | 0.05401 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14906 ave 14906 max 14906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14906 Ave neighs/atom = 3.7265 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905915401827, Press = 221.32549595189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 160.54473 160.54473 -0.81919211 -0.81919211 312.16945 312.16945 4701869.6 4701869.6 37.1565 37.1565 22000 160.32126 160.32126 -0.77495788 -0.77495788 311.65156 311.65156 5518022.9 5518022.9 31.616834 31.616834 Loop time of 2.58568 on 1 procs for 1000 steps with 4000 atoms Performance: 33.415 ns/day, 0.718 hours/ns, 386.746 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0142 | 2.0142 | 2.0142 | 0.0 | 77.90 Neigh | 0.17021 | 0.17021 | 0.17021 | 0.0 | 6.58 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 0.58 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.33294 | 0.33294 | 0.33294 | 0.0 | 12.88 Other | | 0.05325 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1576 ave 1576 max 1576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12556 ave 12556 max 12556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12556 Ave neighs/atom = 3.139 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873732507173, Press = 210.389153440952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.239 | 7.239 | 7.239 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 160.32126 160.32126 -0.77495788 -0.77495788 311.65156 311.65156 5518022.9 5518022.9 31.616834 31.616834 23000 160.71897 160.71897 -0.63558842 -0.63558842 312.15133 312.15133 6470415.1 6470415.1 26.863458 26.863458 Loop time of 2.54939 on 1 procs for 1000 steps with 4000 atoms Performance: 33.890 ns/day, 0.708 hours/ns, 392.251 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9222 | 1.9222 | 1.9222 | 0.0 | 75.40 Neigh | 0.087208 | 0.087208 | 0.087208 | 0.0 | 3.42 Comm | 0.054358 | 0.054358 | 0.054358 | 0.0 | 2.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47258 | 0.47258 | 0.47258 | 0.0 | 18.54 Other | | 0.01306 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1505 ave 1505 max 1505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11044 ave 11044 max 11044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11044 Ave neighs/atom = 2.761 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.819633006214, Press = 200.371859694615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.277 | 7.277 | 7.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 160.71897 160.71897 -0.63558842 -0.63558842 312.15133 312.15133 6470415.1 6470415.1 26.863458 26.863458 24000 159.71878 159.71878 -0.62956583 -0.62956583 310.20475 310.20475 7588480.1 7588480.1 22.65549 22.65549 Loop time of 2.4597 on 1 procs for 1000 steps with 4000 atoms Performance: 35.126 ns/day, 0.683 hours/ns, 406.554 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7488 | 1.7488 | 1.7488 | 0.0 | 71.10 Neigh | 0.14927 | 0.14927 | 0.14927 | 0.0 | 6.07 Comm | 0.054143 | 0.054143 | 0.054143 | 0.0 | 2.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43406 | 0.43406 | 0.43406 | 0.0 | 17.65 Other | | 0.07341 | | | 2.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1383 ave 1383 max 1383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9220 ave 9220 max 9220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9220 Ave neighs/atom = 2.305 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.816492735787, Press = 191.185396127666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 159.71878 159.71878 -0.62956583 -0.62956583 310.20475 310.20475 7588480.1 7588480.1 22.65549 22.65549 25000 161.96736 161.96736 -0.47937391 -0.47937391 314.26422 314.26422 8894079.3 8894079.3 19.685635 19.685635 Loop time of 2.30996 on 1 procs for 1000 steps with 4000 atoms Performance: 37.403 ns/day, 0.642 hours/ns, 432.908 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6806 | 1.6806 | 1.6806 | 0.0 | 72.75 Neigh | 0.14796 | 0.14796 | 0.14796 | 0.0 | 6.41 Comm | 0.013298 | 0.013298 | 0.013298 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45493 | 0.45493 | 0.45493 | 0.0 | 19.69 Other | | 0.01315 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1283 ave 1283 max 1283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7816 ave 7816 max 7816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7816 Ave neighs/atom = 1.954 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.812003905274, Press = 182.72851182882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.366 | 7.366 | 7.366 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 161.96736 161.96736 -0.47937391 -0.47937391 314.26422 314.26422 8894079.3 8894079.3 19.685635 19.685635 26000 160.67314 160.67314 -0.32421527 -0.32421527 311.4603 311.4603 10424276 10424276 16.668814 16.668814 Loop time of 2.19127 on 1 procs for 1000 steps with 4000 atoms Performance: 39.429 ns/day, 0.609 hours/ns, 456.357 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5417 | 1.5417 | 1.5417 | 0.0 | 70.36 Neigh | 0.10815 | 0.10815 | 0.10815 | 0.0 | 4.94 Comm | 0.012889 | 0.012889 | 0.012889 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47563 | 0.47563 | 0.47563 | 0.0 | 21.71 Other | | 0.05291 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6726 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6726 Ave neighs/atom = 1.6815 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830494631224, Press = 174.926563788596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.443 | 7.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 160.67314 160.67314 -0.32421527 -0.32421527 311.4603 311.4603 10424276 10424276 16.668814 16.668814 27000 160.57181 160.57181 -0.24194892 -0.24194892 311.10512 311.10512 12212745 12212745 14.202519 14.202519 Loop time of 1.97937 on 1 procs for 1000 steps with 4000 atoms Performance: 43.650 ns/day, 0.550 hours/ns, 505.210 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3597 | 1.3597 | 1.3597 | 0.0 | 68.70 Neigh | 0.10413 | 0.10413 | 0.10413 | 0.0 | 5.26 Comm | 0.011978 | 0.011978 | 0.011978 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43081 | 0.43081 | 0.43081 | 0.0 | 21.76 Other | | 0.0727 | | | 3.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1149 ave 1149 max 1149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5740 ave 5740 max 5740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5740 Ave neighs/atom = 1.435 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.848580063998, Press = 167.710232695445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.5 | 7.5 | 7.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 160.57181 160.57181 -0.24194892 -0.24194892 311.10512 311.10512 12212745 12212745 14.202519 14.202519 28000 162.86117 162.86117 -0.15916181 -0.15916181 315.37389 315.37389 14298882 14298882 12.296316 12.296316 Loop time of 1.95421 on 1 procs for 1000 steps with 4000 atoms Performance: 44.212 ns/day, 0.543 hours/ns, 511.715 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3482 | 1.3482 | 1.3482 | 0.0 | 68.99 Neigh | 0.14522 | 0.14522 | 0.14522 | 0.0 | 7.43 Comm | 0.032094 | 0.032094 | 0.032094 | 0.0 | 1.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41605 | 0.41605 | 0.41605 | 0.0 | 21.29 Other | | 0.01265 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1079 ave 1079 max 1079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4736 Ave neighs/atom = 1.184 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865298979631, Press = 161.019119027017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.562 | 7.562 | 7.562 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 162.86117 162.86117 -0.15916181 -0.15916181 315.37389 315.37389 14298882 14298882 12.296316 12.296316 29000 160.97923 160.97923 -0.24957957 -0.24957957 311.90807 311.90807 16740175 16740175 10.329099 10.329099 Loop time of 1.49601 on 1 procs for 1000 steps with 4000 atoms Performance: 57.754 ns/day, 0.416 hours/ns, 668.446 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99219 | 0.99219 | 0.99219 | 0.0 | 66.32 Neigh | 0.10605 | 0.10605 | 0.10605 | 0.0 | 7.09 Comm | 0.031302 | 0.031302 | 0.031302 | 0.0 | 2.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35389 | 0.35389 | 0.35389 | 0.0 | 23.66 Other | | 0.01254 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4064 ave 4064 max 4064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4064 Ave neighs/atom = 1.016 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87153403713, Press = 154.803992408913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.664 | 7.664 | 7.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 160.97923 160.97923 -0.24957957 -0.24957957 311.90807 311.90807 16740175 16740175 10.329099 10.329099 30000 159.94036 159.94036 -0.25789011 -0.25789011 309.91438 309.91438 19591684 19591684 8.7247033 8.7247033 Loop time of 1.74829 on 1 procs for 1000 steps with 4000 atoms Performance: 49.420 ns/day, 0.486 hours/ns, 571.987 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1052 | 1.1052 | 1.1052 | 0.0 | 63.22 Neigh | 0.12615 | 0.12615 | 0.12615 | 0.0 | 7.22 Comm | 0.031185 | 0.031185 | 0.031185 | 0.0 | 1.78 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45328 | 0.45328 | 0.45328 | 0.0 | 25.93 Other | | 0.03246 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 991 ave 991 max 991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3542 Ave neighs/atom = 0.8855 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895863738498, Press = 149.018759398044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.778 | 7.778 | 7.778 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 159.94036 159.94036 -0.25789011 -0.25789011 309.91438 309.91438 19591684 19591684 8.7247033 8.7247033 31000 157.88566 157.88566 -0.21371981 -0.21371981 305.85397 305.85397 22916597 22916597 7.3583177 7.3583177 Loop time of 1.68763 on 1 procs for 1000 steps with 4000 atoms Performance: 51.196 ns/day, 0.469 hours/ns, 592.547 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 59.51 Neigh | 0.14633 | 0.14633 | 0.14633 | 0.0 | 8.67 Comm | 0.03082 | 0.03082 | 0.03082 | 0.0 | 1.83 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49382 | 0.49382 | 0.49382 | 0.0 | 29.26 Other | | 0.01224 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 939 ave 939 max 939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2874 ave 2874 max 2874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2874 Ave neighs/atom = 0.7185 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.892117641437, Press = 143.622443546488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.86 | 7.86 | 7.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 157.88566 157.88566 -0.21371981 -0.21371981 305.85397 305.85397 22916597 22916597 7.3583177 7.3583177 32000 162.20775 162.20775 -0.046589016 -0.046589016 313.89202 313.89202 26782510 26782510 6.5069135 6.5069135 Loop time of 1.66587 on 1 procs for 1000 steps with 4000 atoms Performance: 51.865 ns/day, 0.463 hours/ns, 600.287 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 60.26 Neigh | 0.15152 | 0.15152 | 0.15152 | 0.0 | 9.10 Comm | 0.030816 | 0.030816 | 0.030816 | 0.0 | 1.85 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42719 | 0.42719 | 0.42719 | 0.0 | 25.64 Other | | 0.05241 | | | 3.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 887 ave 887 max 887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2566 ave 2566 max 2566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2566 Ave neighs/atom = 0.6415 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.835977567141, Press = 138.579586550943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.994 | 7.994 | 7.994 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 162.20775 162.20775 -0.046589016 -0.046589016 313.89202 313.89202 26782510 26782510 6.5069135 6.5069135 33000 161.81804 161.81804 -0.14098568 -0.14098568 313.32071 313.32071 31321209 31321209 5.5331591 5.5331591 Loop time of 1.6048 on 1 procs for 1000 steps with 4000 atoms Performance: 53.839 ns/day, 0.446 hours/ns, 623.132 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0483 | 1.0483 | 1.0483 | 0.0 | 65.32 Neigh | 0.18376 | 0.18376 | 0.18376 | 0.0 | 11.45 Comm | 0.05029 | 0.05029 | 0.05029 | 0.0 | 3.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29052 | 0.29052 | 0.29052 | 0.0 | 18.10 Other | | 0.03185 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 873 ave 873 max 873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2240 ave 2240 max 2240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2240 Ave neighs/atom = 0.56 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.838432049313, Press = 133.861198010715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.194 | 8.194 | 8.194 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 161.81804 161.81804 -0.14098568 -0.14098568 313.32071 313.32071 31321209 31321209 5.5331591 5.5331591 34000 164.62206 164.62206 -0.10067657 -0.10067657 318.6673 318.6673 36615337 36615337 4.80976 4.80976 Loop time of 1.58956 on 1 procs for 1000 steps with 4000 atoms Performance: 54.355 ns/day, 0.442 hours/ns, 629.103 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97836 | 0.97836 | 0.97836 | 0.0 | 61.55 Neigh | 0.13449 | 0.13449 | 0.13449 | 0.0 | 8.46 Comm | 0.050484 | 0.050484 | 0.050484 | 0.0 | 3.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37421 | 0.37421 | 0.37421 | 0.0 | 23.54 Other | | 0.05199 | | | 3.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 793 ave 793 max 793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1944 ave 1944 max 1944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944 Ave neighs/atom = 0.486 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.862692807007, Press = 129.437229983075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 164.62206 164.62206 -0.10067657 -0.10067657 318.6673 318.6673 36615337 36615337 4.80976 4.80976 35000 160.50431 160.50431 -0.07945988 -0.07945988 310.66018 310.66018 42786980 42786980 4.0193682 4.0193682 Loop time of 1.5361 on 1 procs for 1000 steps with 4000 atoms Performance: 56.246 ns/day, 0.427 hours/ns, 650.998 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87305 | 0.87305 | 0.87305 | 0.0 | 56.84 Neigh | 0.17941 | 0.17941 | 0.17941 | 0.0 | 11.68 Comm | 0.0097396 | 0.0097396 | 0.0097396 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42212 | 0.42212 | 0.42212 | 0.0 | 27.48 Other | | 0.05176 | | | 3.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1634 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634 Ave neighs/atom = 0.4085 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.854007795774, Press = 125.282147226428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.54 | 8.54 | 8.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 160.50431 160.50431 -0.07945988 -0.07945988 310.66018 310.66018 42786980 42786980 4.0193682 4.0193682 36000 159.7499 159.7499 -0.085399499 -0.085399499 309.21222 309.21222 49978014 49978014 3.4174429 3.4174429 Loop time of 1.49552 on 1 procs for 1000 steps with 4000 atoms Performance: 57.773 ns/day, 0.415 hours/ns, 668.663 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90559 | 0.90559 | 0.90559 | 0.0 | 60.55 Neigh | 0.097628 | 0.097628 | 0.097628 | 0.0 | 6.53 Comm | 0.029677 | 0.029677 | 0.029677 | 0.0 | 1.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43092 | 0.43092 | 0.43092 | 0.0 | 28.81 Other | | 0.03167 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1444 ave 1444 max 1444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1444 Ave neighs/atom = 0.361 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.834017576566, Press = 121.373965530591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.805 | 8.805 | 8.805 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 159.7499 159.7499 -0.085399499 -0.085399499 309.21222 309.21222 49978014 49978014 3.4174429 3.4174429 37000 160.50797 160.50797 -0.050803166 -0.050803166 310.61184 310.61184 58376639 58376639 2.9442563 2.9442563 Loop time of 1.48403 on 1 procs for 1000 steps with 4000 atoms Performance: 58.220 ns/day, 0.412 hours/ns, 673.839 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72312 | 0.72312 | 0.72312 | 0.0 | 48.73 Neigh | 0.22449 | 0.22449 | 0.22449 | 0.0 | 15.13 Comm | 0.010184 | 0.010184 | 0.010184 | 0.0 | 0.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49468 | 0.49468 | 0.49468 | 0.0 | 33.33 Other | | 0.03153 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 692 ave 692 max 692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1226 Ave neighs/atom = 0.3065 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.850714183681, Press = 117.692753071418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.098 | 9.098 | 9.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 160.50797 160.50797 -0.050803166 -0.050803166 310.61184 310.61184 58376639 58376639 2.9442563 2.9442563 38000 162.99518 162.99518 -0.051031264 -0.051031264 315.42396 315.42396 68171762 68171762 2.5559801 2.5559801 Loop time of 1.44041 on 1 procs for 1000 steps with 4000 atoms Performance: 59.983 ns/day, 0.400 hours/ns, 694.246 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62998 | 0.62998 | 0.62998 | 0.0 | 43.74 Neigh | 0.28775 | 0.28775 | 0.28775 | 0.0 | 19.98 Comm | 0.029204 | 0.029204 | 0.029204 | 0.0 | 2.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4819 | 0.4819 | 0.4819 | 0.0 | 33.46 Other | | 0.01155 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 962 Ave neighs/atom = 0.2405 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861061859062, Press = 114.220051402507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.421 | 9.421 | 9.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 162.99518 162.99518 -0.051031264 -0.051031264 315.42396 315.42396 68171762 68171762 2.5559801 2.5559801 39000 163.36642 163.36642 -0.025853234 -0.025853234 316.09343 316.09343 79593594 79593594 2.1972775 2.1972775 Loop time of 1.49538 on 1 procs for 1000 steps with 4000 atoms Performance: 57.778 ns/day, 0.415 hours/ns, 668.728 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75065 | 0.75065 | 0.75065 | 0.0 | 50.20 Neigh | 0.23657 | 0.23657 | 0.23657 | 0.0 | 15.82 Comm | 0.0094428 | 0.0094428 | 0.0094428 | 0.0 | 0.63 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.42655 | 0.42655 | 0.42655 | 0.0 | 28.52 Other | | 0.07212 | | | 4.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 619 ave 619 max 619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 840 Ave neighs/atom = 0.21 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 79593594.0622557 A^3 has become larger than 74353279.4273218 A^3. Aborting calculation. Total wall time: 0:05:44