# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.235186479985714*${_u_distance} variable latticeconst_converted equal 5.235186479985714*1 lattice fcc ${latticeconst_converted} lattice fcc 5.23518647998571 Lattice spacing in x,y,z = 5.23519 5.23519 5.23519 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.3519 52.3519 52.3519) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.020556 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*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 * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 143481.684999044 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 143481.684999044/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 143481.684999044/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 143481.684999044/(1*1*${_u_distance}) variable V0_metal equal 143481.684999044/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 143481.684999044*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 143481.684999044 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11 11 11 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -179.38679 -179.38679 -341.25757 -341.25757 313.15 313.15 143481.68 143481.68 1205.0112 1205.0112 1000 -26.810802 -26.810802 -176.74783 -176.74783 290.06335 290.06335 199663.13 199663.13 2054.4209 2054.4209 Loop time of 27.8478 on 1 procs for 1000 steps with 4000 atoms Performance: 3.103 ns/day, 7.735 hours/ns, 35.909 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.903 | 26.903 | 26.903 | 0.0 | 96.61 Neigh | 0.46821 | 0.46821 | 0.46821 | 0.0 | 1.68 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.33517 | 0.33517 | 0.33517 | 0.0 | 1.20 Other | | 0.01825 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5820 ave 5820 max 5820 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: 350368 ave 350368 max 350368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350368 Ave neighs/atom = 87.592 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -26.810802 -26.810802 -176.74783 -176.74783 290.06335 290.06335 199663.13 199663.13 2054.4209 2054.4209 2000 30.642816 30.642816 -130.63584 -130.63584 312.0045 312.0045 266113.34 266113.34 1018.2747 1018.2747 Loop time of 20.3598 on 1 procs for 1000 steps with 4000 atoms Performance: 4.244 ns/day, 5.656 hours/ns, 49.116 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.35 | 19.35 | 19.35 | 0.0 | 95.04 Neigh | 0.50593 | 0.50593 | 0.50593 | 0.0 | 2.48 Comm | 0.1404 | 0.1404 | 0.1404 | 0.0 | 0.69 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.3055 | 0.3055 | 0.3055 | 0.0 | 1.50 Other | | 0.05803 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5214 ave 5214 max 5214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262662 ave 262662 max 262662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262662 Ave neighs/atom = 65.6655 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 30.642816 30.642816 -130.63584 -130.63584 312.0045 312.0045 266113.34 266113.34 1018.2747 1018.2747 3000 56.45261 56.45261 -105.98755 -105.98755 314.25151 314.25151 331271.16 331271.16 608.70566 608.70566 Loop time of 15.9248 on 1 procs for 1000 steps with 4000 atoms Performance: 5.425 ns/day, 4.424 hours/ns, 62.795 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.139 | 15.139 | 15.139 | 0.0 | 95.06 Neigh | 0.36667 | 0.36667 | 0.36667 | 0.0 | 2.30 Comm | 0.076767 | 0.076767 | 0.076767 | 0.0 | 0.48 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.28489 | 0.28489 | 0.28489 | 0.0 | 1.79 Other | | 0.05769 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4779 ave 4779 max 4779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210670 ave 210670 max 210670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210670 Ave neighs/atom = 52.6675 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 56.45261 56.45261 -105.98755 -105.98755 314.25151 314.25151 331271.16 331271.16 608.70566 608.70566 4000 75.576031 75.576031 -86.29266 -86.29266 313.14596 313.14596 402858.28 402858.28 467.92839 467.92839 Loop time of 13.8662 on 1 procs for 1000 steps with 4000 atoms Performance: 6.231 ns/day, 3.852 hours/ns, 72.118 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.081 | 13.081 | 13.081 | 0.0 | 94.34 Neigh | 0.28993 | 0.28993 | 0.28993 | 0.0 | 2.09 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.82 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.36319 | 0.36319 | 0.36319 | 0.0 | 2.62 Other | | 0.01757 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173548 ave 173548 max 173548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173548 Ave neighs/atom = 43.387 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 75.576031 75.576031 -86.29266 -86.29266 313.14596 313.14596 402858.28 402858.28 467.92839 467.92839 5000 91.930681 91.930681 -71.015227 -71.015227 315.22991 315.22991 483474.56 483474.56 376.45424 376.45424 Loop time of 9.87927 on 1 procs for 1000 steps with 4000 atoms Performance: 8.746 ns/day, 2.744 hours/ns, 101.222 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.111 | 9.111 | 9.111 | 0.0 | 92.22 Neigh | 0.25948 | 0.25948 | 0.25948 | 0.0 | 2.63 Comm | 0.031819 | 0.031819 | 0.031819 | 0.0 | 0.32 Output | 0.006762 | 0.006762 | 0.006762 | 0.0 | 0.07 Modify | 0.4531 | 0.4531 | 0.4531 | 0.0 | 4.59 Other | | 0.01708 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143630 ave 143630 max 143630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143630 Ave neighs/atom = 35.9075 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.906395935918, Press = 369.639594675032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 91.930681 91.930681 -71.015227 -71.015227 315.22991 315.22991 483474.56 483474.56 376.45424 376.45424 6000 102.44308 102.44308 -60.30219 -60.30219 314.84176 314.84176 576491.53 576491.53 292.08616 292.08616 Loop time of 9.75634 on 1 procs for 1000 steps with 4000 atoms Performance: 8.856 ns/day, 2.710 hours/ns, 102.497 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9829 | 8.9829 | 8.9829 | 0.0 | 92.07 Neigh | 0.29762 | 0.29762 | 0.29762 | 0.0 | 3.05 Comm | 0.029595 | 0.029595 | 0.029595 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40901 | 0.40901 | 0.40901 | 0.0 | 4.19 Other | | 0.03714 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120772 ave 120772 max 120772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120772 Ave neighs/atom = 30.193 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.59833137368, Press = 333.067886637624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 102.44308 102.44308 -60.30219 -60.30219 314.84176 314.84176 576491.53 576491.53 292.08616 292.08616 7000 109.48148 109.48148 -51.429605 -51.429605 311.2934 311.2934 685078.17 685078.17 248.64404 248.64404 Loop time of 8.00833 on 1 procs for 1000 steps with 4000 atoms Performance: 10.789 ns/day, 2.225 hours/ns, 124.870 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3344 | 7.3344 | 7.3344 | 0.0 | 91.58 Neigh | 0.21797 | 0.21797 | 0.21797 | 0.0 | 2.72 Comm | 0.10088 | 0.10088 | 0.10088 | 0.0 | 1.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28838 | 0.28838 | 0.28838 | 0.0 | 3.60 Other | | 0.06668 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3550 ave 3550 max 3550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101626 ave 101626 max 101626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101626 Ave neighs/atom = 25.4065 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.07608562397, Press = 303.59447604822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 109.48148 109.48148 -51.429605 -51.429605 311.2934 311.2934 685078.17 685078.17 248.64404 248.64404 8000 118.24701 118.24701 -44.006183 -44.006183 313.88981 313.88981 812347.32 812347.32 199.52586 199.52586 Loop time of 7.17061 on 1 procs for 1000 steps with 4000 atoms Performance: 12.049 ns/day, 1.992 hours/ns, 139.458 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4462 | 6.4462 | 6.4462 | 0.0 | 89.90 Neigh | 0.28614 | 0.28614 | 0.28614 | 0.0 | 3.99 Comm | 0.066054 | 0.066054 | 0.066054 | 0.0 | 0.92 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35586 | 0.35586 | 0.35586 | 0.0 | 4.96 Other | | 0.01637 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3270 ave 3270 max 3270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86294 ave 86294 max 86294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86294 Ave neighs/atom = 21.5735 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.107756198213, Press = 278.391048853487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 118.24701 118.24701 -44.006183 -44.006183 313.88981 313.88981 812347.32 812347.32 199.52586 199.52586 9000 125.9363 125.9363 -36.553668 -36.553668 314.34786 314.34786 960839.66 960839.66 170.81634 170.81634 Loop time of 6.66489 on 1 procs for 1000 steps with 4000 atoms Performance: 12.963 ns/day, 1.851 hours/ns, 150.040 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8053 | 5.8053 | 5.8053 | 0.0 | 87.10 Neigh | 0.29229 | 0.29229 | 0.29229 | 0.0 | 4.39 Comm | 0.044784 | 0.044784 | 0.044784 | 0.0 | 0.67 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46597 | 0.46597 | 0.46597 | 0.0 | 6.99 Other | | 0.05651 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3088 ave 3088 max 3088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73146 ave 73146 max 73146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73146 Ave neighs/atom = 18.2865 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.182417545396, Press = 256.257474211264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 125.9363 125.9363 -36.553668 -36.553668 314.34786 314.34786 960839.66 960839.66 170.81634 170.81634 10000 129.12343 129.12343 -32.467674 -32.467674 312.60896 312.60896 1136681.9 1136681.9 139.69308 139.69308 Loop time of 5.33118 on 1 procs for 1000 steps with 4000 atoms Performance: 16.207 ns/day, 1.481 hours/ns, 187.576 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6392 | 4.6392 | 4.6392 | 0.0 | 87.02 Neigh | 0.20846 | 0.20846 | 0.20846 | 0.0 | 3.91 Comm | 0.043395 | 0.043395 | 0.043395 | 0.0 | 0.81 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38432 | 0.38432 | 0.38432 | 0.0 | 7.21 Other | | 0.05576 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62086 ave 62086 max 62086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62086 Ave neighs/atom = 15.5215 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.185613733586, Press = 237.350082222621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 129.12343 129.12343 -32.467674 -32.467674 312.60896 312.60896 1136681.9 1136681.9 139.69308 139.69308 11000 137.74314 137.74314 -26.82364 -26.82364 318.3656 318.3656 1344212.8 1344212.8 128.81825 128.81825 Loop time of 4.52111 on 1 procs for 1000 steps with 4000 atoms Performance: 19.110 ns/day, 1.256 hours/ns, 221.185 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9711 | 3.9711 | 3.9711 | 0.0 | 87.83 Neigh | 0.18247 | 0.18247 | 0.18247 | 0.0 | 4.04 Comm | 0.042459 | 0.042459 | 0.042459 | 0.0 | 0.94 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.24961 | 0.24961 | 0.24961 | 0.0 | 5.52 Other | | 0.07543 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2726 ave 2726 max 2726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52850 ave 52850 max 52850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52850 Ave neighs/atom = 13.2125 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.090506272301, Press = 220.80231611419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 137.74314 137.74314 -26.82364 -26.82364 318.3656 318.3656 1344212.8 1344212.8 128.81825 128.81825 12000 141.48825 141.48825 -22.496574 -22.496574 317.23976 317.23976 1588291.8 1588291.8 108.89295 108.89295 Loop time of 3.42024 on 1 procs for 1000 steps with 4000 atoms Performance: 25.261 ns/day, 0.950 hours/ns, 292.377 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.921 | 2.921 | 2.921 | 0.0 | 85.40 Neigh | 0.19349 | 0.19349 | 0.19349 | 0.0 | 5.66 Comm | 0.020875 | 0.020875 | 0.020875 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24932 | 0.24932 | 0.24932 | 0.0 | 7.29 Other | | 0.03548 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2572 ave 2572 max 2572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44792 ave 44792 max 44792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44792 Ave neighs/atom = 11.198 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.046175473527, Press = 205.870412716543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.437 | 5.437 | 5.437 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 141.48825 141.48825 -22.496574 -22.496574 317.23976 317.23976 1588291.8 1588291.8 108.89295 108.89295 13000 140.1843 140.1843 -19.862909 -19.862909 309.62217 309.62217 1873909.6 1873909.6 90.55065 90.55065 Loop time of 3.93032 on 1 procs for 1000 steps with 4000 atoms Performance: 21.983 ns/day, 1.092 hours/ns, 254.432 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3068 | 3.3068 | 3.3068 | 0.0 | 84.14 Neigh | 0.14148 | 0.14148 | 0.14148 | 0.0 | 3.60 Comm | 0.060129 | 0.060129 | 0.060129 | 0.0 | 1.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38645 | 0.38645 | 0.38645 | 0.0 | 9.83 Other | | 0.03544 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2396 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38358 ave 38358 max 38358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38358 Ave neighs/atom = 9.5895 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.011168342687, Press = 192.395069314288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 140.1843 140.1843 -19.862909 -19.862909 309.62217 309.62217 1873909.6 1873909.6 90.55065 90.55065 14000 143.69668 143.69668 -16.993439 -16.993439 310.86594 310.86594 2210754.3 2210754.3 75.762271 75.762271 Loop time of 3.6681 on 1 procs for 1000 steps with 4000 atoms Performance: 23.554 ns/day, 1.019 hours/ns, 272.621 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1013 | 3.1013 | 3.1013 | 0.0 | 84.55 Neigh | 0.077571 | 0.077571 | 0.077571 | 0.0 | 2.11 Comm | 0.039124 | 0.039124 | 0.039124 | 0.0 | 1.07 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39503 | 0.39503 | 0.39503 | 0.0 | 10.77 Other | | 0.05504 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2262 ave 2262 max 2262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32562 ave 32562 max 32562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32562 Ave neighs/atom = 8.1405 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.85583741597, Press = 180.295161898077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.467 | 5.467 | 5.467 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 143.69668 143.69668 -16.993439 -16.993439 310.86594 310.86594 2210754.3 2210754.3 75.762271 75.762271 15000 148.40913 148.40913 -14.02503 -14.02503 314.23991 314.23991 2604485.9 2604485.9 64.259037 64.259037 Loop time of 3.18995 on 1 procs for 1000 steps with 4000 atoms Performance: 27.085 ns/day, 0.886 hours/ns, 313.484 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6876 | 2.6876 | 2.6876 | 0.0 | 84.25 Neigh | 0.095088 | 0.095088 | 0.095088 | 0.0 | 2.98 Comm | 0.018078 | 0.018078 | 0.018078 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37454 | 0.37454 | 0.37454 | 0.0 | 11.74 Other | | 0.01464 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2104 ave 2104 max 2104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27708 ave 27708 max 27708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27708 Ave neighs/atom = 6.927 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.782991272855, Press = 169.318037440664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 148.40913 148.40913 -14.02503 -14.02503 314.23991 314.23991 2604485.9 2604485.9 64.259037 64.259037 16000 150.44562 150.44562 -12.100675 -12.100675 314.45683 314.45683 3071048.7 3071048.7 56.870311 56.870311 Loop time of 2.88821 on 1 procs for 1000 steps with 4000 atoms Performance: 29.915 ns/day, 0.802 hours/ns, 346.235 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4287 | 2.4287 | 2.4287 | 0.0 | 84.09 Neigh | 0.11273 | 0.11273 | 0.11273 | 0.0 | 3.90 Comm | 0.057639 | 0.057639 | 0.057639 | 0.0 | 2.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2347 | 0.2347 | 0.2347 | 0.0 | 8.13 Other | | 0.05444 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1994 ave 1994 max 1994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23432 ave 23432 max 23432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23432 Ave neighs/atom = 5.858 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.733537150201, Press = 159.439962808505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 150.44562 150.44562 -12.100675 -12.100675 314.45683 314.45683 3071048.7 3071048.7 56.870311 56.870311 17000 151.0901 151.0901 -10.083289 -10.083289 311.80086 311.80086 3621503.4 3621503.4 46.569866 46.569866 Loop time of 2.80508 on 1 procs for 1000 steps with 4000 atoms Performance: 30.801 ns/day, 0.779 hours/ns, 356.496 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2759 | 2.2759 | 2.2759 | 0.0 | 81.14 Neigh | 0.097767 | 0.097767 | 0.097767 | 0.0 | 3.49 Comm | 0.040762 | 0.040762 | 0.040762 | 0.0 | 1.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37621 | 0.37621 | 0.37621 | 0.0 | 13.41 Other | | 0.01439 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1856 ave 1856 max 1856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19736 ave 19736 max 19736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19736 Ave neighs/atom = 4.934 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.781665410851, Press = 150.473535555223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 151.0901 151.0901 -10.083289 -10.083289 311.80086 311.80086 3621503.4 3621503.4 46.569866 46.569866 18000 154.21484 154.21484 -8.3519559 -8.3519559 314.49649 314.49649 4268432.6 4268432.6 40.167835 40.167835 Loop time of 2.35427 on 1 procs for 1000 steps with 4000 atoms Performance: 36.699 ns/day, 0.654 hours/ns, 424.761 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8115 | 1.8115 | 1.8115 | 0.0 | 76.94 Neigh | 0.13017 | 0.13017 | 0.13017 | 0.0 | 5.53 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36272 | 0.36272 | 0.36272 | 0.0 | 15.41 Other | | 0.03379 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1780 ave 1780 max 1780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16626 ave 16626 max 16626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16626 Ave neighs/atom = 4.1565 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.819735744989, Press = 142.291573885457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.547 | 5.547 | 5.547 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 154.21484 154.21484 -8.3519559 -8.3519559 314.49649 314.49649 4268432.6 4268432.6 40.167835 40.167835 19000 158.17671 158.17671 -7.3544596 -7.3544596 320.23127 320.23127 5028815.5 5028815.5 34.933642 34.933642 Loop time of 2.23949 on 1 procs for 1000 steps with 4000 atoms Performance: 38.580 ns/day, 0.622 hours/ns, 446.530 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8031 | 1.8031 | 1.8031 | 0.0 | 80.51 Neigh | 0.093891 | 0.093891 | 0.093891 | 0.0 | 4.19 Comm | 0.035513 | 0.035513 | 0.035513 | 0.0 | 1.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.273 | 0.273 | 0.273 | 0.0 | 12.19 Other | | 0.03396 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1661 ave 1661 max 1661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14142 Ave neighs/atom = 3.5355 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.876676069938, Press = 134.80742080211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.58 | 5.58 | 5.58 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 158.17671 158.17671 -7.3544596 -7.3544596 320.23127 320.23127 5028815.5 5028815.5 34.933642 34.933642 20000 157.97531 157.97531 -6.1820585 -6.1820585 317.57355 317.57355 5923340.4 5923340.4 29.148191 29.148191 Loop time of 1.98458 on 1 procs for 1000 steps with 4000 atoms Performance: 43.536 ns/day, 0.551 hours/ns, 503.886 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4692 | 1.4692 | 1.4692 | 0.0 | 74.03 Neigh | 0.12065 | 0.12065 | 0.12065 | 0.0 | 6.08 Comm | 0.035055 | 0.035055 | 0.035055 | 0.0 | 1.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32552 | 0.32552 | 0.32552 | 0.0 | 16.40 Other | | 0.03414 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1559 ave 1559 max 1559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11800 ave 11800 max 11800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11800 Ave neighs/atom = 2.95 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.901992955268, Press = 127.953807068779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.617 | 5.617 | 5.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 157.97531 157.97531 -6.1820585 -6.1820585 317.57355 317.57355 5923340.4 5923340.4 29.148191 29.148191 21000 157.11514 157.11514 -5.4719016 -5.4719016 314.53566 314.53566 6975482.4 6975482.4 24.778462 24.778462 Loop time of 2.12059 on 1 procs for 1000 steps with 4000 atoms Performance: 40.743 ns/day, 0.589 hours/ns, 471.567 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5305 | 1.5305 | 1.5305 | 0.0 | 72.17 Neigh | 0.099507 | 0.099507 | 0.099507 | 0.0 | 4.69 Comm | 0.054178 | 0.054178 | 0.054178 | 0.0 | 2.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40263 | 0.40263 | 0.40263 | 0.0 | 18.99 Other | | 0.03371 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10180 ave 10180 max 10180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10180 Ave neighs/atom = 2.545 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.872408983198, Press = 121.661435702789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.657 | 5.657 | 5.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 157.11514 157.11514 -5.4719016 -5.4719016 314.53566 314.53566 6975482.4 6975482.4 24.778462 24.778462 22000 151.54067 151.54067 -4.9285258 -4.9285258 302.70027 302.70027 8213602.5 8213602.5 20.145578 20.145578 Loop time of 1.97901 on 1 procs for 1000 steps with 4000 atoms Performance: 43.658 ns/day, 0.550 hours/ns, 505.302 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3236 | 1.3236 | 1.3236 | 0.0 | 66.88 Neigh | 0.2029 | 0.2029 | 0.2029 | 0.0 | 10.25 Comm | 0.053958 | 0.053958 | 0.053958 | 0.0 | 2.73 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.36505 | 0.36505 | 0.36505 | 0.0 | 18.45 Other | | 0.03347 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1393 ave 1393 max 1393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8724 ave 8724 max 8724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8724 Ave neighs/atom = 2.181 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909055498045, Press = 115.874143094593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.701 | 5.701 | 5.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 151.54067 151.54067 -4.9285258 -4.9285258 302.70027 302.70027 8213602.5 8213602.5 20.145578 20.145578 23000 155.50702 155.50702 -4.2324591 -4.2324591 309.02686 309.02686 9649569.3 9649569.3 17.600987 17.600987 Loop time of 1.64655 on 1 procs for 1000 steps with 4000 atoms Performance: 52.473 ns/day, 0.457 hours/ns, 607.332 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.033 | 1.033 | 1.033 | 0.0 | 62.74 Neigh | 0.079665 | 0.079665 | 0.079665 | 0.0 | 4.84 Comm | 0.053364 | 0.053364 | 0.053364 | 0.0 | 3.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44659 | 0.44659 | 0.44659 | 0.0 | 27.12 Other | | 0.03391 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1303 ave 1303 max 1303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7506 ave 7506 max 7506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7506 Ave neighs/atom = 1.8765 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.772732498904, Press = 110.520779449489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.75 | 5.75 | 5.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 155.50702 155.50702 -4.2324591 -4.2324591 309.02686 309.02686 9649569.3 9649569.3 17.600987 17.600987 24000 159.29011 159.29011 -3.5795705 -3.5795705 315.08244 315.08244 11348495 11348495 15.149783 15.149783 Loop time of 1.4452 on 1 procs for 1000 steps with 4000 atoms Performance: 59.784 ns/day, 0.401 hours/ns, 691.945 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0493 | 1.0493 | 1.0493 | 0.0 | 72.61 Neigh | 0.070115 | 0.070115 | 0.070115 | 0.0 | 4.85 Comm | 0.032171 | 0.032171 | 0.032171 | 0.0 | 2.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26082 | 0.26082 | 0.26082 | 0.0 | 18.05 Other | | 0.03275 | | | 2.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1236 ave 1236 max 1236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6366 ave 6366 max 6366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6366 Ave neighs/atom = 1.5915 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.752037424493, Press = 105.59349158833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.831 | 5.831 | 5.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 159.29011 159.29011 -3.5795705 -3.5795705 315.08244 315.08244 11348495 11348495 15.149783 15.149783 25000 159.37738 159.37738 -2.8683047 -2.8683047 313.87529 313.87529 13339725 13339725 13.046067 13.046067 Loop time of 1.20543 on 1 procs for 1000 steps with 4000 atoms Performance: 71.676 ns/day, 0.335 hours/ns, 829.582 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73949 | 0.73949 | 0.73949 | 0.0 | 61.35 Neigh | 0.1398 | 0.1398 | 0.1398 | 0.0 | 11.60 Comm | 0.012415 | 0.012415 | 0.012415 | 0.0 | 1.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30065 | 0.30065 | 0.30065 | 0.0 | 24.94 Other | | 0.01304 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1157 ave 1157 max 1157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5572 ave 5572 max 5572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5572 Ave neighs/atom = 1.393 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.719233309591, Press = 101.032532957491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.89 | 5.89 | 5.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 159.37738 159.37738 -2.8683047 -2.8683047 313.87529 313.87529 13339725 13339725 13.046067 13.046067 26000 161.21444 161.21444 -2.6654508 -2.6654508 317.03677 317.03677 15687285 15687285 11.104949 11.104949 Loop time of 1.33775 on 1 procs for 1000 steps with 4000 atoms Performance: 64.586 ns/day, 0.372 hours/ns, 747.526 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84035 | 0.84035 | 0.84035 | 0.0 | 62.82 Neigh | 0.11886 | 0.11886 | 0.11886 | 0.0 | 8.88 Comm | 0.031276 | 0.031276 | 0.031276 | 0.0 | 2.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33476 | 0.33476 | 0.33476 | 0.0 | 25.02 Other | | 0.01247 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1077 ave 1077 max 1077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4814 Ave neighs/atom = 1.2035 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.740583830387, Press = 96.810148071244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.988 | 5.988 | 5.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 161.21444 161.21444 -2.6654508 -2.6654508 317.03677 317.03677 15687285 15687285 11.104949 11.104949 27000 156.73401 156.73401 -2.0680151 -2.0680151 307.21329 307.21329 18430739 18430739 9.2386564 9.2386564 Loop time of 1.42937 on 1 procs for 1000 steps with 4000 atoms Performance: 60.446 ns/day, 0.397 hours/ns, 699.607 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84961 | 0.84961 | 0.84961 | 0.0 | 59.44 Neigh | 0.14019 | 0.14019 | 0.14019 | 0.0 | 9.81 Comm | 0.031066 | 0.031066 | 0.031066 | 0.0 | 2.17 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.37526 | 0.37526 | 0.37526 | 0.0 | 26.25 Other | | 0.03322 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 998 ave 998 max 998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4084 ave 4084 max 4084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4084 Ave neighs/atom = 1.021 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.772757870651, Press = 92.8868853764885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 156.73401 156.73401 -2.0680151 -2.0680151 307.21329 307.21329 18430739 18430739 9.2386564 9.2386564 28000 159.68127 159.68127 -2.010716 -2.010716 312.80412 312.80412 21647030 21647030 7.8986283 7.8986283 Loop time of 1.70628 on 1 procs for 1000 steps with 4000 atoms Performance: 50.636 ns/day, 0.474 hours/ns, 586.069 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1114 | 1.1114 | 1.1114 | 0.0 | 65.14 Neigh | 0.12042 | 0.12042 | 0.12042 | 0.0 | 7.06 Comm | 0.030777 | 0.030777 | 0.030777 | 0.0 | 1.80 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.41082 | 0.41082 | 0.41082 | 0.0 | 24.08 Other | | 0.0328 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3332 Ave neighs/atom = 0.833 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.806347049042, Press = 89.2386234075768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.178 | 6.178 | 6.178 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 159.68127 159.68127 -2.010716 -2.010716 312.80412 312.80412 21647030 21647030 7.8986283 7.8986283 29000 160.71468 160.71468 -1.57702 -1.57702 313.96429 313.96429 25412578 25412578 6.7885156 6.7885156 Loop time of 1.49138 on 1 procs for 1000 steps with 4000 atoms Performance: 57.933 ns/day, 0.414 hours/ns, 670.520 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83717 | 0.83717 | 0.83717 | 0.0 | 56.13 Neigh | 0.1839 | 0.1839 | 0.1839 | 0.0 | 12.33 Comm | 0.030188 | 0.030188 | 0.030188 | 0.0 | 2.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42798 | 0.42798 | 0.42798 | 0.0 | 28.70 Other | | 0.01212 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2874 ave 2874 max 2874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2874 Ave neighs/atom = 0.7185 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.806793274099, Press = 85.839886832139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.308 | 6.308 | 6.308 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 160.71468 160.71468 -1.57702 -1.57702 313.96429 313.96429 25412578 25412578 6.7885156 6.7885156 30000 160.35889 160.35889 -1.4456781 -1.4456781 313.02191 313.02191 29826696 29826696 5.7704316 5.7704316 Loop time of 1.4672 on 1 procs for 1000 steps with 4000 atoms Performance: 58.888 ns/day, 0.408 hours/ns, 681.572 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88946 | 0.88946 | 0.88946 | 0.0 | 60.62 Neigh | 0.085976 | 0.085976 | 0.085976 | 0.0 | 5.86 Comm | 0.010281 | 0.010281 | 0.010281 | 0.0 | 0.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42868 | 0.42868 | 0.42868 | 0.0 | 29.22 Other | | 0.05277 | | | 3.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 855 ave 855 max 855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2446 ave 2446 max 2446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2446 Ave neighs/atom = 0.6115 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.817288370571, Press = 82.6690374516077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.501 | 6.501 | 6.501 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 160.35889 160.35889 -1.4456781 -1.4456781 313.02191 313.02191 29826696 29826696 5.7704316 5.7704316 31000 161.55853 161.55853 -1.3325588 -1.3325588 315.12385 315.12385 35024084 35024084 4.9507026 4.9507026 Loop time of 1.57124 on 1 procs for 1000 steps with 4000 atoms Performance: 54.989 ns/day, 0.436 hours/ns, 636.442 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97251 | 0.97251 | 0.97251 | 0.0 | 61.89 Neigh | 0.086081 | 0.086081 | 0.086081 | 0.0 | 5.48 Comm | 0.049677 | 0.049677 | 0.049677 | 0.0 | 3.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41063 | 0.41063 | 0.41063 | 0.0 | 26.13 Other | | 0.05231 | | | 3.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 777 ave 777 max 777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2074 ave 2074 max 2074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2074 Ave neighs/atom = 0.5185 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.853599888929, Press = 79.70724466251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 161.55853 161.55853 -1.3325588 -1.3325588 315.12385 315.12385 35024084 35024084 4.9507026 4.9507026 32000 158.72166 158.72166 -0.88704682 -0.88704682 308.77387 308.77387 41074068 41074068 4.1315187 4.1315187 Loop time of 1.30999 on 1 procs for 1000 steps with 4000 atoms Performance: 65.955 ns/day, 0.364 hours/ns, 763.366 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71755 | 0.71755 | 0.71755 | 0.0 | 54.78 Neigh | 0.1948 | 0.1948 | 0.1948 | 0.0 | 14.87 Comm | 0.02907 | 0.02907 | 0.02907 | 0.0 | 2.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31704 | 0.31704 | 0.31704 | 0.0 | 24.20 Other | | 0.05149 | | | 3.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1648 ave 1648 max 1648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1648 Ave neighs/atom = 0.412 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.830647773707, Press = 76.9331720697575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.838 | 6.838 | 6.838 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 158.72166 158.72166 -0.88704682 -0.88704682 308.77387 308.77387 41074068 41074068 4.1315187 4.1315187 33000 160.6804 160.6804 -0.56823679 -0.56823679 311.94643 311.94643 48168283 48168283 3.6195438 3.6195438 Loop time of 1.47917 on 1 procs for 1000 steps with 4000 atoms Performance: 58.411 ns/day, 0.411 hours/ns, 676.056 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95237 | 0.95237 | 0.95237 | 0.0 | 64.39 Neigh | 0.13191 | 0.13191 | 0.13191 | 0.0 | 8.92 Comm | 0.009135 | 0.009135 | 0.009135 | 0.0 | 0.62 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37381 | 0.37381 | 0.37381 | 0.0 | 25.27 Other | | 0.01191 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 687 ave 687 max 687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1424 Ave neighs/atom = 0.356 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.845553607972, Press = 74.3334279425819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.095 | 7.095 | 7.095 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 160.6804 160.6804 -0.56823679 -0.56823679 311.94643 311.94643 48168283 48168283 3.6195438 3.6195438 34000 162.08665 162.08665 -0.62878136 -0.62878136 314.78403 314.78403 56482285 56482285 3.0807828 3.0807828 Loop time of 1.4006 on 1 procs for 1000 steps with 4000 atoms Performance: 61.688 ns/day, 0.389 hours/ns, 713.980 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73197 | 0.73197 | 0.73197 | 0.0 | 52.26 Neigh | 0.15706 | 0.15706 | 0.15706 | 0.0 | 11.21 Comm | 0.024553 | 0.024553 | 0.024553 | 0.0 | 1.75 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.4555 | 0.4555 | 0.4555 | 0.0 | 32.52 Other | | 0.03148 | | | 2.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 649 ave 649 max 649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232 Ave neighs/atom = 0.308 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.852985003291, Press = 71.8929460456474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.381 | 7.381 | 7.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 162.08665 162.08665 -0.62878136 -0.62878136 314.78403 314.78403 56482285 56482285 3.0807828 3.0807828 35000 161.36304 161.36304 -0.67051526 -0.67051526 313.46491 313.46491 66199042 66199042 2.6065118 2.6065118 Loop time of 1.45646 on 1 procs for 1000 steps with 4000 atoms Performance: 59.322 ns/day, 0.405 hours/ns, 686.598 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6434 | 0.6434 | 0.6434 | 0.0 | 44.18 Neigh | 0.16275 | 0.16275 | 0.16275 | 0.0 | 11.17 Comm | 0.028728 | 0.028728 | 0.028728 | 0.0 | 1.97 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.60979 | 0.60979 | 0.60979 | 0.0 | 41.87 Other | | 0.01177 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 607 ave 607 max 607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1078 ave 1078 max 1078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1078 Ave neighs/atom = 0.2695 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.85522256258, Press = 69.5981508238224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.696 | 7.696 | 7.696 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 161.36304 161.36304 -0.67051526 -0.67051526 313.46491 313.46491 66199042 66199042 2.6065118 2.6065118 36000 163.00048 163.00048 -0.53710607 -0.53710607 316.37455 316.37455 77570148 77570148 2.25179 2.25179 Loop time of 1.41788 on 1 procs for 1000 steps with 4000 atoms Performance: 60.936 ns/day, 0.394 hours/ns, 705.279 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78674 | 0.78674 | 0.78674 | 0.0 | 55.49 Neigh | 0.19152 | 0.19152 | 0.19152 | 0.0 | 13.51 Comm | 0.0086389 | 0.0086389 | 0.0086389 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39948 | 0.39948 | 0.39948 | 0.0 | 28.17 Other | | 0.03146 | | | 2.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918 ave 918 max 918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918 Ave neighs/atom = 0.2295 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.84988578566, Press = 67.4377449037133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.135 | 8.135 | 8.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 163.00048 163.00048 -0.53710607 -0.53710607 316.37455 316.37455 77570148 77570148 2.25179 2.25179 37000 161.55374 161.55374 -0.35869139 -0.35869139 313.23057 313.23057 90877743 90877743 1.9009309 1.9009309 Loop time of 1.24889 on 1 procs for 1000 steps with 4000 atoms Performance: 69.181 ns/day, 0.347 hours/ns, 800.708 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56545 | 0.56545 | 0.56545 | 0.0 | 45.28 Neigh | 0.17955 | 0.17955 | 0.17955 | 0.0 | 14.38 Comm | 0.0087626 | 0.0087626 | 0.0087626 | 0.0 | 0.70 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.44317 | 0.44317 | 0.44317 | 0.0 | 35.48 Other | | 0.05193 | | | 4.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 820 ave 820 max 820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820 Ave neighs/atom = 0.205 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.852746446566, Press = 65.4009597343912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 161.55374 161.55374 -0.35869139 -0.35869139 313.23057 313.23057 90877743 90877743 1.9009309 1.9009309 38000 157.29787 157.29787 -0.42279826 -0.42279826 305.12133 305.12133 1.0641166e+08 1.0641166e+08 1.5787358 1.5787358 Loop time of 1.41006 on 1 procs for 1000 steps with 4000 atoms Performance: 61.274 ns/day, 0.392 hours/ns, 709.190 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62155 | 0.62155 | 0.62155 | 0.0 | 44.08 Neigh | 0.2162 | 0.2162 | 0.2162 | 0.0 | 15.33 Comm | 0.0079873 | 0.0079873 | 0.0079873 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5526 | 0.5526 | 0.5526 | 0.0 | 39.19 Other | | 0.01169 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 487 ave 487 max 487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700 Ave neighs/atom = 0.175 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.828763562113, Press = 63.4780192160854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.055 | 9.055 | 9.055 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 157.29787 157.29787 -0.42279826 -0.42279826 305.12133 305.12133 1.0641166e+08 1.0641166e+08 1.5787358 1.5787358 39000 162.02838 162.02838 -0.24445483 -0.24445483 313.92781 313.92781 1.2452841e+08 1.2452841e+08 1.3952177 1.3952177 Loop time of 1.45517 on 1 procs for 1000 steps with 4000 atoms Performance: 59.374 ns/day, 0.404 hours/ns, 687.204 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55779 | 0.55779 | 0.55779 | 0.0 | 38.33 Neigh | 0.41054 | 0.41054 | 0.41054 | 0.0 | 28.21 Comm | 0.0079994 | 0.0079994 | 0.0079994 | 0.0 | 0.55 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45756 | 0.45756 | 0.45756 | 0.0 | 31.44 Other | | 0.02125 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608 Ave neighs/atom = 0.152 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.808929792347, Press = 61.6603580382763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.77 | 9.77 | 9.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 162.02838 162.02838 -0.24445483 -0.24445483 313.92781 313.92781 1.2452841e+08 1.2452841e+08 1.3952177 1.3952177 40000 162.08482 162.08482 -0.27780519 -0.27780519 314.10151 314.10151 1.4574721e+08 1.4574721e+08 1.1918843 1.1918843 Loop time of 1.19081 on 1 procs for 1000 steps with 4000 atoms Performance: 72.556 ns/day, 0.331 hours/ns, 839.767 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50364 | 0.50364 | 0.50364 | 0.0 | 42.29 Neigh | 0.26432 | 0.26432 | 0.26432 | 0.0 | 22.20 Comm | 0.0078995 | 0.0078995 | 0.0078995 | 0.0 | 0.66 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3837 | 0.3837 | 0.3837 | 0.0 | 32.22 Other | | 0.03121 | | | 2.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542 Ave neighs/atom = 0.1355 Neighbor list builds = 49 Dangerous builds = 0 if "${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 145747210.47639 A^3 has become larger than 143481684.999044 A^3. Aborting calculation. Total wall time: 0:03:06