# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.634428912401205*${_u_distance} variable latticeconst_converted equal 5.634428912401205*1 lattice fcc ${latticeconst_converted} lattice fcc 5.63442891240121 Lattice spacing in x,y,z = 5.63443 5.63443 5.63443 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.3443 56.3443 56.3443) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.020489 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Kr__MO_984281096460_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Kr mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 178875.026769171 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(1*1*${_u_distance}) variable V0_metal equal 178875.026769171/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 178875.026769171*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 178875.026769171 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -303.95589 -303.95589 -465.82667 -465.82667 313.15 313.15 178875.03 178875.03 966.57946 966.57946 1000 -137.28207 -137.28207 -288.30995 -288.30995 292.17368 292.17368 240045.58 240045.58 1334.4151 1334.4151 Loop time of 90.1079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.030 hours/ns, 11.098 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 | 87.74 | 87.74 | 87.74 | 0.0 | 97.37 Neigh | 1.5354 | 1.5354 | 1.5354 | 0.0 | 1.70 Comm | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.17 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.51683 | 0.51683 | 0.51683 | 0.0 | 0.57 Other | | 0.1619 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10726 ave 10726 max 10726 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: 1.2698e+06 ave 1.2698e+06 max 1.2698e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1269800 Ave neighs/atom = 317.45 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -137.28207 -137.28207 -288.30995 -288.30995 292.17368 292.17368 240045.58 240045.58 1334.4151 1334.4151 2000 -57.179254 -57.179254 -219.87353 -219.87353 314.74311 314.74311 309921.19 309921.19 614.10958 614.10958 Loop time of 68.076 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.910 hours/ns, 14.689 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.978 | 65.978 | 65.978 | 0.0 | 96.92 Neigh | 1.2724 | 1.2724 | 1.2724 | 0.0 | 1.87 Comm | 0.20565 | 0.20565 | 0.20565 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57852 | 0.57852 | 0.57852 | 0.0 | 0.85 Other | | 0.04116 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978478 ave 978478 max 978478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978478 Ave neighs/atom = 244.619 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -57.179254 -57.179254 -219.87353 -219.87353 314.74311 314.74311 309921.19 309921.19 614.10958 614.10958 3000 -19.883464 -19.883464 -179.34627 -179.34627 308.49161 308.49161 372043.14 372043.14 419.9268 419.9268 Loop time of 54.486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.135 hours/ns, 18.353 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.834 | 52.834 | 52.834 | 0.0 | 96.97 Neigh | 0.89402 | 0.89402 | 0.89402 | 0.0 | 1.64 Comm | 0.14059 | 0.14059 | 0.14059 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57647 | 0.57647 | 0.57647 | 0.0 | 1.06 Other | | 0.04049 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8624 ave 8624 max 8624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812638 ave 812638 max 812638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812638 Ave neighs/atom = 203.16 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -19.883464 -19.883464 -179.34627 -179.34627 308.49161 308.49161 372043.14 372043.14 419.9268 419.9268 4000 9.4178713 9.4178713 -155.37989 -155.37989 318.81244 318.81244 436030.89 436030.89 293.38058 293.38058 Loop time of 46.7492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.848 ns/day, 12.986 hours/ns, 21.391 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.342 | 45.342 | 45.342 | 0.0 | 96.99 Neigh | 0.83431 | 0.83431 | 0.83431 | 0.0 | 1.78 Comm | 0.11546 | 0.11546 | 0.11546 | 0.0 | 0.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41695 | 0.41695 | 0.41695 | 0.0 | 0.89 Other | | 0.04033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8014 ave 8014 max 8014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694824 ave 694824 max 694824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694824 Ave neighs/atom = 173.706 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 9.4178713 9.4178713 -155.37989 -155.37989 318.81244 318.81244 436030.89 436030.89 293.38058 293.38058 5000 26.251301 26.251301 -134.87762 -134.87762 311.71482 311.71482 506022.62 506022.62 217.71096 217.71096 Loop time of 40.1962 on 1 procs for 1000 steps with 4000 atoms Performance: 2.149 ns/day, 11.166 hours/ns, 24.878 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.858 | 38.858 | 38.858 | 0.0 | 96.67 Neigh | 0.63803 | 0.63803 | 0.63803 | 0.0 | 1.59 Comm | 0.13262 | 0.13262 | 0.13262 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52727 | 0.52727 | 0.52727 | 0.0 | 1.31 Other | | 0.04003 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7538 ave 7538 max 7538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596930 ave 596930 max 596930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596930 Ave neighs/atom = 149.232 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.516139613237, Press = 214.301829507297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 26.251301 26.251301 -134.87762 -134.87762 311.71482 311.71482 506022.62 506022.62 217.71096 217.71096 6000 40.31526 40.31526 -117.45485 -117.45485 305.21697 305.21697 584784.11 584784.11 192.23306 192.23306 Loop time of 34.8021 on 1 procs for 1000 steps with 4000 atoms Performance: 2.483 ns/day, 9.667 hours/ns, 28.734 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.404 | 33.404 | 33.404 | 0.0 | 95.98 Neigh | 0.62597 | 0.62597 | 0.62597 | 0.0 | 1.80 Comm | 0.19045 | 0.19045 | 0.19045 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52206 | 0.52206 | 0.52206 | 0.0 | 1.50 Other | | 0.05993 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519694 ave 519694 max 519694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519694 Ave neighs/atom = 129.923 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.019206524709, Press = 213.072652852656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 40.31526 40.31526 -117.45485 -117.45485 305.21697 305.21697 584784.11 584784.11 192.23306 192.23306 7000 59.051588 59.051588 -102.11425 -102.11425 311.78624 311.78624 676417.48 676417.48 188.27795 188.27795 Loop time of 30.4067 on 1 procs for 1000 steps with 4000 atoms Performance: 2.841 ns/day, 8.446 hours/ns, 32.887 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.24 | 29.24 | 29.24 | 0.0 | 96.16 Neigh | 0.57861 | 0.57861 | 0.57861 | 0.0 | 1.90 Comm | 0.067318 | 0.067318 | 0.067318 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.5015 | 0.5015 | 0.5015 | 0.0 | 1.65 Other | | 0.01925 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6616 ave 6616 max 6616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448448 ave 448448 max 448448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448448 Ave neighs/atom = 112.112 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.822883079338, Press = 201.529925544328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 59.051588 59.051588 -102.11425 -102.11425 311.78624 311.78624 676417.48 676417.48 188.27795 188.27795 8000 75.887039 75.887039 -88.823567 -88.823567 318.64384 318.64384 783174.37 783174.37 168.72479 168.72479 Loop time of 26.6937 on 1 procs for 1000 steps with 4000 atoms Performance: 3.237 ns/day, 7.415 hours/ns, 37.462 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.438 | 25.438 | 25.438 | 0.0 | 95.29 Neigh | 0.54952 | 0.54952 | 0.54952 | 0.0 | 2.06 Comm | 0.14452 | 0.14452 | 0.14452 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54278 | 0.54278 | 0.54278 | 0.0 | 2.03 Other | | 0.01924 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6229 ave 6229 max 6229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390064 ave 390064 max 390064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390064 Ave neighs/atom = 97.516 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.806310683262, Press = 190.263493631403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 75.887039 75.887039 -88.823567 -88.823567 318.64384 318.64384 783174.37 783174.37 168.72479 168.72479 9000 85.718627 85.718627 -77.38725 -77.38725 315.53938 315.53938 912645.83 912645.83 159.26487 159.26487 Loop time of 23.2477 on 1 procs for 1000 steps with 4000 atoms Performance: 3.717 ns/day, 6.458 hours/ns, 43.015 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.059 | 22.059 | 22.059 | 0.0 | 94.89 Neigh | 0.4443 | 0.4443 | 0.4443 | 0.0 | 1.91 Comm | 0.12343 | 0.12343 | 0.12343 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58191 | 0.58191 | 0.58191 | 0.0 | 2.50 Other | | 0.03884 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333526 ave 333526 max 333526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333526 Ave neighs/atom = 83.3815 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.883432625674, Press = 181.530925950866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 85.718627 85.718627 -77.38725 -77.38725 315.53938 315.53938 912645.83 912645.83 159.26487 159.26487 10000 95.500008 95.500008 -66.426384 -66.426384 313.25759 313.25759 1064938.9 1064938.9 128.00232 128.00232 Loop time of 20.1184 on 1 procs for 1000 steps with 4000 atoms Performance: 4.295 ns/day, 5.588 hours/ns, 49.706 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.95 | 18.95 | 18.95 | 0.0 | 94.19 Neigh | 0.50956 | 0.50956 | 0.50956 | 0.0 | 2.53 Comm | 0.079921 | 0.079921 | 0.079921 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50029 | 0.50029 | 0.50029 | 0.0 | 2.49 Other | | 0.07865 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5522 ave 5522 max 5522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287708 ave 287708 max 287708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287708 Ave neighs/atom = 71.927 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908329977699, Press = 172.632932206178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 95.500008 95.500008 -66.426384 -66.426384 313.25759 313.25759 1064938.9 1064938.9 128.00232 128.00232 11000 102.86687 102.86687 -57.90481 -57.90481 311.02371 311.02371 1242063 1242063 109.58184 109.58184 Loop time of 17.3557 on 1 procs for 1000 steps with 4000 atoms Performance: 4.978 ns/day, 4.821 hours/ns, 57.618 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.324 | 16.324 | 16.324 | 0.0 | 94.06 Neigh | 0.45625 | 0.45625 | 0.45625 | 0.0 | 2.63 Comm | 0.077369 | 0.077369 | 0.077369 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45974 | 0.45974 | 0.45974 | 0.0 | 2.65 Other | | 0.03831 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5176 ave 5176 max 5176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248440 ave 248440 max 248440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248440 Ave neighs/atom = 62.11 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.013662465984, Press = 163.489279944872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 102.86687 102.86687 -57.90481 -57.90481 311.02371 311.02371 1242063 1242063 109.58184 109.58184 12000 109.75111 109.75111 -50.106821 -50.106821 309.256 309.256 1453453.8 1453453.8 97.160439 97.160439 Loop time of 15.2307 on 1 procs for 1000 steps with 4000 atoms Performance: 5.673 ns/day, 4.231 hours/ns, 65.657 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.205 | 14.205 | 14.205 | 0.0 | 93.26 Neigh | 0.3918 | 0.3918 | 0.3918 | 0.0 | 2.57 Comm | 0.095661 | 0.095661 | 0.095661 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52088 | 0.52088 | 0.52088 | 0.0 | 3.42 Other | | 0.01776 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211058 ave 211058 max 211058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211058 Ave neighs/atom = 52.7645 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.094738662833, Press = 155.2398251557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 109.75111 109.75111 -50.106821 -50.106821 309.256 309.256 1453453.8 1453453.8 97.160439 97.160439 13000 117.27257 117.27257 -44.353046 -44.353046 312.67571 312.67571 1703191.1 1703191.1 80.209826 80.209826 Loop time of 13.208 on 1 procs for 1000 steps with 4000 atoms Performance: 6.541 ns/day, 3.669 hours/ns, 75.711 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.312 | 12.312 | 12.312 | 0.0 | 93.22 Neigh | 0.38511 | 0.38511 | 0.38511 | 0.0 | 2.92 Comm | 0.09313 | 0.09313 | 0.09313 | 0.0 | 0.71 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38004 | 0.38004 | 0.38004 | 0.0 | 2.88 Other | | 0.03726 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4510 ave 4510 max 4510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180776 ave 180776 max 180776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180776 Ave neighs/atom = 45.194 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.914579411968, Press = 147.34911445549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 117.27257 117.27257 -44.353046 -44.353046 312.67571 312.67571 1703191.1 1703191.1 80.209826 80.209826 14000 127.04452 127.04452 -38.346944 -38.346944 319.961 319.961 1991076 1991076 72.51952 72.51952 Loop time of 11.4898 on 1 procs for 1000 steps with 4000 atoms Performance: 7.520 ns/day, 3.192 hours/ns, 87.033 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.425 | 10.425 | 10.425 | 0.0 | 90.73 Neigh | 0.3998 | 0.3998 | 0.3998 | 0.0 | 3.48 Comm | 0.11142 | 0.11142 | 0.11142 | 0.0 | 0.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51696 | 0.51696 | 0.51696 | 0.0 | 4.50 Other | | 0.03709 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4206 ave 4206 max 4206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155458 ave 155458 max 155458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155458 Ave neighs/atom = 38.8645 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.934584029315, Press = 139.63873756674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 127.04452 127.04452 -38.346944 -38.346944 319.961 319.961 1991076 1991076 72.51952 72.51952 15000 131.59671 131.59671 -32.02463 -32.02463 316.53658 316.53658 2335395.3 2335395.3 66.00031 66.00031 Loop time of 10.1782 on 1 procs for 1000 steps with 4000 atoms Performance: 8.489 ns/day, 2.827 hours/ns, 98.250 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2442 | 9.2442 | 9.2442 | 0.0 | 90.82 Neigh | 0.30917 | 0.30917 | 0.30917 | 0.0 | 3.04 Comm | 0.12988 | 0.12988 | 0.12988 | 0.0 | 1.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45798 | 0.45798 | 0.45798 | 0.0 | 4.50 Other | | 0.0369 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3969 ave 3969 max 3969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133360 ave 133360 max 133360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133360 Ave neighs/atom = 33.34 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916385775043, Press = 132.618417588816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 131.59671 131.59671 -32.02463 -32.02463 316.53658 316.53658 2335395.3 2335395.3 66.00031 66.00031 16000 132.111 132.111 -28.226435 -28.226435 310.18363 310.18363 2745514.3 2745514.3 55.440862 55.440862 Loop time of 9.05815 on 1 procs for 1000 steps with 4000 atoms Performance: 9.538 ns/day, 2.516 hours/ns, 110.398 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0014 | 8.0014 | 8.0014 | 0.0 | 88.33 Neigh | 0.37081 | 0.37081 | 0.37081 | 0.0 | 4.09 Comm | 0.08854 | 0.08854 | 0.08854 | 0.0 | 0.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.56066 | 0.56066 | 0.56066 | 0.0 | 6.19 Other | | 0.03669 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113506 ave 113506 max 113506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113506 Ave neighs/atom = 28.3765 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.96459252932, Press = 126.099088364129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 132.111 132.111 -28.226435 -28.226435 310.18363 310.18363 2745514.3 2745514.3 55.440862 55.440862 17000 137.86495 137.86495 -23.855574 -23.855574 312.85933 312.85933 3230075.1 3230075.1 48.148377 48.148377 Loop time of 8.16036 on 1 procs for 1000 steps with 4000 atoms Performance: 10.588 ns/day, 2.267 hours/ns, 122.544 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2305 | 7.2305 | 7.2305 | 0.0 | 88.61 Neigh | 0.32725 | 0.32725 | 0.32725 | 0.0 | 4.01 Comm | 0.067361 | 0.067361 | 0.067361 | 0.0 | 0.83 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43862 | 0.43862 | 0.43862 | 0.0 | 5.37 Other | | 0.0966 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96072 ave 96072 max 96072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96072 Ave neighs/atom = 24.018 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.032965201765, Press = 119.998456484007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 137.86495 137.86495 -23.855574 -23.855574 312.85933 312.85933 3230075.1 3230075.1 48.148377 48.148377 18000 142.20099 142.20099 -20.74526 -20.74526 315.23057 315.23057 3799036.9 3799036.9 42.318762 42.318762 Loop time of 7.18733 on 1 procs for 1000 steps with 4000 atoms Performance: 12.021 ns/day, 1.996 hours/ns, 139.134 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2406 | 6.2406 | 6.2406 | 0.0 | 86.83 Neigh | 0.3255 | 0.3255 | 0.3255 | 0.0 | 4.53 Comm | 0.10566 | 0.10566 | 0.10566 | 0.0 | 1.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47933 | 0.47933 | 0.47933 | 0.0 | 6.67 Other | | 0.0362 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3193 ave 3193 max 3193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81996 ave 81996 max 81996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81996 Ave neighs/atom = 20.499 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.004195483591, Press = 114.243091689658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 142.20099 142.20099 -20.74526 -20.74526 315.23057 315.23057 3799036.9 3799036.9 42.318762 42.318762 19000 144.56864 144.56864 -17.477828 -17.477828 313.48988 313.48988 4478497.8 4478497.8 35.492074 35.492074 Loop time of 6.33824 on 1 procs for 1000 steps with 4000 atoms Performance: 13.632 ns/day, 1.761 hours/ns, 157.773 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5486 | 5.5486 | 5.5486 | 0.0 | 87.54 Neigh | 0.19157 | 0.19157 | 0.19157 | 0.0 | 3.02 Comm | 0.0239 | 0.0239 | 0.0239 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49809 | 0.49809 | 0.49809 | 0.0 | 7.86 Other | | 0.07606 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70266 ave 70266 max 70266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70266 Ave neighs/atom = 17.5665 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.942839322669, Press = 108.907115113279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 144.56864 144.56864 -17.477828 -17.477828 313.48988 313.48988 4478497.8 4478497.8 35.492074 35.492074 20000 148.12434 148.12434 -14.864967 -14.864967 315.31387 315.31387 5272105.5 5272105.5 30.856252 30.856252 Loop time of 5.66643 on 1 procs for 1000 steps with 4000 atoms Performance: 15.248 ns/day, 1.574 hours/ns, 176.478 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.821 | 4.821 | 4.821 | 0.0 | 85.08 Neigh | 0.24775 | 0.24775 | 0.24775 | 0.0 | 4.37 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 1.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.479 | 0.479 | 0.479 | 0.0 | 8.45 Other | | 0.01547 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2830 ave 2830 max 2830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 14.853 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.963589674312, Press = 103.880887659954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 148.12434 148.12434 -14.864967 -14.864967 315.31387 315.31387 5272105.5 5272105.5 30.856252 30.856252 21000 150.45166 150.45166 -12.906273 -12.906273 316.027 316.027 6209843.6 6209843.6 26.36489 26.36489 Loop time of 5.08352 on 1 procs for 1000 steps with 4000 atoms Performance: 16.996 ns/day, 1.412 hours/ns, 196.714 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3462 | 4.3462 | 4.3462 | 0.0 | 85.50 Neigh | 0.2229 | 0.2229 | 0.2229 | 0.0 | 4.38 Comm | 0.061932 | 0.061932 | 0.061932 | 0.0 | 1.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39736 | 0.39736 | 0.39736 | 0.0 | 7.82 Other | | 0.05508 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2662 ave 2662 max 2662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50290 ave 50290 max 50290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50290 Ave neighs/atom = 12.5725 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.990576045204, Press = 99.1877246167278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 150.45166 150.45166 -12.906273 -12.906273 316.027 316.027 6209843.6 6209843.6 26.36489 26.36489 22000 150.08222 150.08222 -10.98604 -10.98604 311.59747 311.59747 7318500.1 7318500.1 22.314125 22.314125 Loop time of 4.4972 on 1 procs for 1000 steps with 4000 atoms Performance: 19.212 ns/day, 1.249 hours/ns, 222.361 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7651 | 3.7651 | 3.7651 | 0.0 | 83.72 Neigh | 0.2791 | 0.2791 | 0.2791 | 0.0 | 6.21 Comm | 0.041474 | 0.041474 | 0.041474 | 0.0 | 0.92 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35635 | 0.35635 | 0.35635 | 0.0 | 7.92 Other | | 0.05515 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42450 ave 42450 max 42450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42450 Ave neighs/atom = 10.6125 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.035391239306, Press = 94.8111991064605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 150.08222 150.08222 -10.98604 -10.98604 311.59747 311.59747 7318500.1 7318500.1 22.314125 22.314125 23000 150.37628 150.37628 -9.1072654 -9.1072654 308.53173 308.53173 8618270.8 8618270.8 19.247493 19.247493 Loop time of 4.09687 on 1 procs for 1000 steps with 4000 atoms Performance: 21.089 ns/day, 1.138 hours/ns, 244.089 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1519 | 3.1519 | 3.1519 | 0.0 | 76.93 Neigh | 0.31486 | 0.31486 | 0.31486 | 0.0 | 7.69 Comm | 0.080164 | 0.080164 | 0.080164 | 0.0 | 1.96 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4574 | 0.4574 | 0.4574 | 0.0 | 11.16 Other | | 0.0925 | | | 2.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2362 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35660 ave 35660 max 35660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35660 Ave neighs/atom = 8.915 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.94877148246, Press = 90.7130631013571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 150.37628 150.37628 -9.1072654 -9.1072654 308.53173 308.53173 8618270.8 8618270.8 19.247493 19.247493 24000 150.94271 150.94271 -7.8167851 -7.8167851 307.13101 307.13101 10145843 10145843 16.058873 16.058873 Loop time of 3.61695 on 1 procs for 1000 steps with 4000 atoms Performance: 23.888 ns/day, 1.005 hours/ns, 276.476 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6995 | 2.6995 | 2.6995 | 0.0 | 74.64 Neigh | 0.27018 | 0.27018 | 0.27018 | 0.0 | 7.47 Comm | 0.058978 | 0.058978 | 0.058978 | 0.0 | 1.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55416 | 0.55416 | 0.55416 | 0.0 | 15.32 Other | | 0.03408 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30310 ave 30310 max 30310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30310 Ave neighs/atom = 7.5775 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.894094050712, Press = 86.8863491486836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.32 | 10.32 | 10.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 150.94271 150.94271 -7.8167851 -7.8167851 307.13101 307.13101 10145843 10145843 16.058873 16.058873 25000 156.27424 156.27424 -6.412062 -6.412062 314.72769 314.72769 11959796 11959796 14.293516 14.293516 Loop time of 3.35525 on 1 procs for 1000 steps with 4000 atoms Performance: 25.751 ns/day, 0.932 hours/ns, 298.040 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6231 | 2.6231 | 2.6231 | 0.0 | 78.18 Neigh | 0.18354 | 0.18354 | 0.18354 | 0.0 | 5.47 Comm | 0.098313 | 0.098313 | 0.098313 | 0.0 | 2.93 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39601 | 0.39601 | 0.39601 | 0.0 | 11.80 Other | | 0.05425 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2066 ave 2066 max 2066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25792 ave 25792 max 25792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25792 Ave neighs/atom = 6.448 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.908708362942, Press = 83.3221087526924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 156.27424 156.27424 -6.412062 -6.412062 314.72769 314.72769 11959796 11959796 14.293516 14.293516 26000 154.50649 154.50649 -5.7147348 -5.7147348 309.95882 309.95882 14091423 14091423 11.916542 11.916542 Loop time of 3.09583 on 1 procs for 1000 steps with 4000 atoms Performance: 27.909 ns/day, 0.860 hours/ns, 323.015 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2297 | 2.2297 | 2.2297 | 0.0 | 72.02 Neigh | 0.21888 | 0.21888 | 0.21888 | 0.0 | 7.07 Comm | 0.01728 | 0.01728 | 0.01728 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.57571 | 0.57571 | 0.57571 | 0.0 | 18.60 Other | | 0.05419 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1932 ave 1932 max 1932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22288 ave 22288 max 22288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22288 Ave neighs/atom = 5.572 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.91986330044, Press = 79.9862247856348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.35 | 10.35 | 10.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 154.50649 154.50649 -5.7147348 -5.7147348 309.95882 309.95882 14091423 14091423 11.916542 11.916542 27000 155.49055 155.49055 -5.1031725 -5.1031725 310.67944 310.67944 16604368 16604368 10.000283 10.000283 Loop time of 2.84604 on 1 procs for 1000 steps with 4000 atoms Performance: 30.358 ns/day, 0.791 hours/ns, 351.366 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2462 | 2.2462 | 2.2462 | 0.0 | 78.92 Neigh | 0.15628 | 0.15628 | 0.15628 | 0.0 | 5.49 Comm | 0.036285 | 0.036285 | 0.036285 | 0.0 | 1.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35352 | 0.35352 | 0.35352 | 0.0 | 12.42 Other | | 0.05372 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19014 ave 19014 max 19014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19014 Ave neighs/atom = 4.7535 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.92126085491, Press = 76.8671606236967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 155.49055 155.49055 -5.1031725 -5.1031725 310.67944 310.67944 16604368 16604368 10.000283 10.000283 28000 157.63099 157.63099 -4.105595 -4.105595 312.89039 312.89039 19561999 19561999 8.7310214 8.7310214 Loop time of 2.72405 on 1 procs for 1000 steps with 4000 atoms Performance: 31.717 ns/day, 0.757 hours/ns, 367.100 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0027 | 2.0027 | 2.0027 | 0.0 | 73.52 Neigh | 0.17465 | 0.17465 | 0.17465 | 0.0 | 6.41 Comm | 0.056062 | 0.056062 | 0.056062 | 0.0 | 2.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41664 | 0.41664 | 0.41664 | 0.0 | 15.29 Other | | 0.07394 | | | 2.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1686 ave 1686 max 1686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16142 ave 16142 max 16142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16142 Ave neighs/atom = 4.0355 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.916983215014, Press = 73.9474574674356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.4 | 10.4 | 10.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 157.63099 157.63099 -4.105595 -4.105595 312.89039 312.89039 19561999 19561999 8.7310214 8.7310214 29000 160.29625 160.29625 -3.6414586 -3.6414586 317.1486 317.1486 23037354 23037354 7.5042946 7.5042946 Loop time of 2.46109 on 1 procs for 1000 steps with 4000 atoms Performance: 35.106 ns/day, 0.684 hours/ns, 406.323 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8674 | 1.8674 | 1.8674 | 0.0 | 75.88 Neigh | 0.091557 | 0.091557 | 0.091557 | 0.0 | 3.72 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43412 | 0.43412 | 0.43412 | 0.0 | 17.64 Other | | 0.05316 | | | 2.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1575 ave 1575 max 1575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13842 ave 13842 max 13842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13842 Ave neighs/atom = 3.4605 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905967952065, Press = 71.2115932028414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 160.29625 160.29625 -3.6414586 -3.6414586 317.1486 317.1486 23037354 23037354 7.5042946 7.5042946 30000 151.92775 151.92775 -3.1252103 -3.1252103 299.96046 299.96046 27123081 27123081 5.9422577 5.9422577 Loop time of 2.34765 on 1 procs for 1000 steps with 4000 atoms Performance: 36.803 ns/day, 0.652 hours/ns, 425.959 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6341 | 1.6341 | 1.6341 | 0.0 | 69.60 Neigh | 0.19029 | 0.19029 | 0.19029 | 0.0 | 8.11 Comm | 0.054607 | 0.054607 | 0.054607 | 0.0 | 2.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43538 | 0.43538 | 0.43538 | 0.0 | 18.55 Other | | 0.03328 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1498 ave 1498 max 1498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11664 ave 11664 max 11664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11664 Ave neighs/atom = 2.916 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.898594610383, Press = 68.6458245417994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.47 | 10.47 | 10.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 151.92775 151.92775 -3.1252103 -3.1252103 299.96046 299.96046 27123081 27123081 5.9422577 5.9422577 31000 153.45056 153.45056 -2.6598794 -2.6598794 302.00623 302.00623 31901481 31901481 5.1249695 5.1249695 Loop time of 2.10539 on 1 procs for 1000 steps with 4000 atoms Performance: 41.038 ns/day, 0.585 hours/ns, 474.971 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4793 | 1.4793 | 1.4793 | 0.0 | 70.26 Neigh | 0.16912 | 0.16912 | 0.16912 | 0.0 | 8.03 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4309 | 0.4309 | 0.4309 | 0.0 | 20.47 Other | | 0.01257 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9890 ave 9890 max 9890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9890 Ave neighs/atom = 2.4725 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.829981657707, Press = 66.2366501708496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 153.45056 153.45056 -2.6598794 -2.6598794 302.00623 302.00623 31901481 31901481 5.1249695 5.1249695 32000 159.78022 159.78022 -2.2617614 -2.2617614 313.48121 313.48121 37514359 37514359 4.5770135 4.5770135 Loop time of 2.16058 on 1 procs for 1000 steps with 4000 atoms Performance: 39.989 ns/day, 0.600 hours/ns, 462.839 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3802 | 1.3802 | 1.3802 | 0.0 | 63.88 Neigh | 0.13314 | 0.13314 | 0.13314 | 0.0 | 6.16 Comm | 0.014018 | 0.014018 | 0.014018 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.59993 | 0.59993 | 0.59993 | 0.0 | 27.77 Other | | 0.03322 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1333 ave 1333 max 1333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8368 ave 8368 max 8368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8368 Ave neighs/atom = 2.092 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.816690569169, Press = 63.9742743285944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 159.78022 159.78022 -2.2617614 -2.2617614 313.48121 313.48121 37514359 37514359 4.5770135 4.5770135 33000 160.1619 160.1619 -2.1885807 -2.1885807 314.07801 314.07801 44122498 44122498 3.8902745 3.8902745 Loop time of 1.98097 on 1 procs for 1000 steps with 4000 atoms Performance: 43.615 ns/day, 0.550 hours/ns, 504.802 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1684 | 1.1684 | 1.1684 | 0.0 | 58.98 Neigh | 0.092636 | 0.092636 | 0.092636 | 0.0 | 4.68 Comm | 0.032986 | 0.032986 | 0.032986 | 0.0 | 1.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.67429 | 0.67429 | 0.67429 | 0.0 | 34.04 Other | | 0.01262 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1246 ave 1246 max 1246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7150 Ave neighs/atom = 1.7875 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.802279026089, Press = 61.8472140578517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.61 | 10.61 | 10.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 160.1619 160.1619 -2.1885807 -2.1885807 314.07801 314.07801 44122498 44122498 3.8902745 3.8902745 34000 160.98105 160.98105 -1.8020068 -1.8020068 314.91487 314.91487 51879038 51879038 3.3065019 3.3065019 Loop time of 1.91312 on 1 procs for 1000 steps with 4000 atoms Performance: 45.162 ns/day, 0.531 hours/ns, 522.706 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2583 | 1.2583 | 1.2583 | 0.0 | 65.77 Neigh | 0.15252 | 0.15252 | 0.15252 | 0.0 | 7.97 Comm | 0.032859 | 0.032859 | 0.032859 | 0.0 | 1.72 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39647 | 0.39647 | 0.39647 | 0.0 | 20.72 Other | | 0.07299 | | | 3.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6110 Ave neighs/atom = 1.5275 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.809352830367, Press = 59.8449735224873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 160.98105 160.98105 -1.8020068 -1.8020068 314.91487 314.91487 51879038 51879038 3.3065019 3.3065019 35000 162.18903 162.18903 -1.4830782 -1.4830782 316.6348 316.6348 61005008 61005008 2.8661306 2.8661306 Loop time of 1.78811 on 1 procs for 1000 steps with 4000 atoms Performance: 48.319 ns/day, 0.497 hours/ns, 559.251 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1075 | 1.1075 | 1.1075 | 0.0 | 61.94 Neigh | 0.17268 | 0.17268 | 0.17268 | 0.0 | 9.66 Comm | 0.072288 | 0.072288 | 0.072288 | 0.0 | 4.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36323 | 0.36323 | 0.36323 | 0.0 | 20.31 Other | | 0.07239 | | | 4.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1100 ave 1100 max 1100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5174 ave 5174 max 5174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5174 Ave neighs/atom = 1.2935 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.830863221065, Press = 57.9584841842108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.76 | 10.76 | 10.76 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 162.18903 162.18903 -1.4830782 -1.4830782 316.6348 316.6348 61005008 61005008 2.8661306 2.8661306 36000 157.75012 157.75012 -1.2561881 -1.2561881 307.60849 307.60849 71705368 71705368 2.3538865 2.3538865 Loop time of 1.74359 on 1 procs for 1000 steps with 4000 atoms Performance: 49.553 ns/day, 0.484 hours/ns, 573.528 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99275 | 0.99275 | 0.99275 | 0.0 | 56.94 Neigh | 0.17327 | 0.17327 | 0.17327 | 0.0 | 9.94 Comm | 0.031775 | 0.031775 | 0.031775 | 0.0 | 1.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47371 | 0.47371 | 0.47371 | 0.0 | 27.17 Other | | 0.07206 | | | 4.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4404 ave 4404 max 4404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4404 Ave neighs/atom = 1.101 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.849042409123, Press = 56.1785594137419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.86 | 10.86 | 10.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 157.75012 157.75012 -1.2561881 -1.2561881 307.60849 307.60849 71705368 71705368 2.3538865 2.3538865 37000 160.08014 160.08014 -1.0611701 -1.0611701 311.73879 311.73879 84245954 84245954 2.0309263 2.0309263 Loop time of 1.68148 on 1 procs for 1000 steps with 4000 atoms Performance: 51.383 ns/day, 0.467 hours/ns, 594.714 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95062 | 0.95062 | 0.95062 | 0.0 | 56.53 Neigh | 0.15627 | 0.15627 | 0.15627 | 0.0 | 9.29 Comm | 0.011249 | 0.011249 | 0.011249 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55169 | 0.55169 | 0.55169 | 0.0 | 32.81 Other | | 0.01162 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 986 ave 986 max 986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3808 Ave neighs/atom = 0.952 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867482750957, Press = 54.4974954259887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.97 | 10.97 | 10.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 160.08014 160.08014 -1.0611701 -1.0611701 311.73879 311.73879 84245954 84245954 2.0309263 2.0309263 38000 162.04366 162.04366 -0.89723763 -0.89723763 315.22021 315.22021 98942101 98942101 1.745624 1.745624 Loop time of 1.71075 on 1 procs for 1000 steps with 4000 atoms Performance: 50.504 ns/day, 0.475 hours/ns, 584.538 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95008 | 0.95008 | 0.95008 | 0.0 | 55.54 Neigh | 0.19967 | 0.19967 | 0.19967 | 0.0 | 11.67 Comm | 0.051439 | 0.051439 | 0.051439 | 0.0 | 3.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43726 | 0.43726 | 0.43726 | 0.0 | 25.56 Other | | 0.07228 | | | 4.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3264 ave 3264 max 3264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3264 Ave neighs/atom = 0.816 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873210963771, Press = 52.9080611441107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.1 | 11.1 | 11.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 162.04366 162.04366 -0.89723763 -0.89723763 315.22021 315.22021 98942101 98942101 1.745624 1.745624 39000 161.34864 161.34864 -0.79514222 -0.79514222 313.67814 313.67814 1.1613601e+08 1.1613601e+08 1.4786482 1.4786482 Loop time of 1.56825 on 1 procs for 1000 steps with 4000 atoms Performance: 55.093 ns/day, 0.436 hours/ns, 637.653 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93431 | 0.93431 | 0.93431 | 0.0 | 59.58 Neigh | 0.16003 | 0.16003 | 0.16003 | 0.0 | 10.20 Comm | 0.011186 | 0.011186 | 0.011186 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39116 | 0.39116 | 0.39116 | 0.0 | 24.94 Other | | 0.07152 | | | 4.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2758 ave 2758 max 2758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2758 Ave neighs/atom = 0.6895 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878892948719, Press = 51.4035044919351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.24 | 11.24 | 11.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 161.34864 161.34864 -0.79514222 -0.79514222 313.67814 313.67814 1.1613601e+08 1.1613601e+08 1.4786482 1.4786482 40000 159.45058 159.45058 -0.71635442 -0.71635442 309.8538 309.8538 1.3632215e+08 1.3632215e+08 1.2491894 1.2491894 Loop time of 1.53633 on 1 procs for 1000 steps with 4000 atoms Performance: 56.238 ns/day, 0.427 hours/ns, 650.900 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87921 | 0.87921 | 0.87921 | 0.0 | 57.23 Neigh | 0.22368 | 0.22368 | 0.22368 | 0.0 | 14.56 Comm | 0.030434 | 0.030434 | 0.030434 | 0.0 | 1.98 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.37163 | 0.37163 | 0.37163 | 0.0 | 24.19 Other | | 0.03135 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 790 ave 790 max 790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2462 Ave neighs/atom = 0.6155 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893614957092, Press = 49.9780576077623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 159.45058 159.45058 -0.71635442 -0.71635442 309.8538 309.8538 1.3632215e+08 1.3632215e+08 1.2491894 1.2491894 41000 162.525 162.525 -0.64698265 -0.64698265 315.66727 315.66727 1.5990464e+08 1.5990464e+08 1.0830026 1.0830026 Loop time of 1.50545 on 1 procs for 1000 steps with 4000 atoms Performance: 57.391 ns/day, 0.418 hours/ns, 664.253 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6472 | 0.6472 | 0.6472 | 0.0 | 42.99 Neigh | 0.28703 | 0.28703 | 0.28703 | 0.0 | 19.07 Comm | 0.029982 | 0.029982 | 0.029982 | 0.0 | 1.99 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51027 | 0.51027 | 0.51027 | 0.0 | 33.90 Other | | 0.03093 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2096 ave 2096 max 2096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2096 Ave neighs/atom = 0.524 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.888295128023, Press = 48.6259178890331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.56 | 11.56 | 11.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 162.525 162.525 -0.64698265 -0.64698265 315.66727 315.66727 1.5990464e+08 1.5990464e+08 1.0830026 1.0830026 42000 161.80784 161.80784 -0.5393385 -0.5393385 314.07163 314.07163 1.8758377e+08 1.8758377e+08 0.9256499 0.9256499 Loop time of 1.53122 on 1 procs for 1000 steps with 4000 atoms Performance: 56.426 ns/day, 0.425 hours/ns, 653.075 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84271 | 0.84271 | 0.84271 | 0.0 | 55.04 Neigh | 0.27334 | 0.27334 | 0.27334 | 0.0 | 17.85 Comm | 0.010694 | 0.010694 | 0.010694 | 0.0 | 0.70 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.39347 | 0.39347 | 0.39347 | 0.0 | 25.70 Other | | 0.01098 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 724 ave 724 max 724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1806 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1806 Ave neighs/atom = 0.4515 Neighbor list builds = 51 Dangerous builds = 0 if "${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 187583766.550779 A^3 has become larger than 178875026.769171 A^3. Aborting calculation. Total wall time: 0:09:55