# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.299560785293579*${_u_distance} variable latticeconst_converted equal 4.299560785293579*1 lattice fcc ${latticeconst_converted} lattice fcc 4.29956078529358 Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000471115 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim Morse_Shifted_Glyde_1970_Ne__MO_169434419764_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 79482.6392486835 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 79482.6392486835*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 79482.6392486835 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 50.246962 50.246962 -111.62382 -111.62382 313.15 313.15 79482.639 79482.639 2175.2808 2175.2808 1000 147.40333 147.40333 -17.192507 -17.192507 318.42181 318.42181 116814.98 116814.98 4256.2441 4256.2441 Loop time of 32.0112 on 1 procs for 1000 steps with 4000 atoms Performance: 2.699 ns/day, 8.892 hours/ns, 31.239 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.493 | 30.493 | 30.493 | 0.0 | 95.26 Neigh | 0.86184 | 0.86184 | 0.86184 | 0.0 | 2.69 Comm | 0.20108 | 0.20108 | 0.20108 | 0.0 | 0.63 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.41571 | 0.41571 | 0.41571 | 0.0 | 1.30 Other | | 0.03965 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7379 ave 7379 max 7379 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: 601310 ave 601310 max 601310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601310 Ave neighs/atom = 150.327 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 147.40333 147.40333 -17.192507 -17.192507 318.42181 318.42181 116814.98 116814.98 4256.2441 4256.2441 2000 146.06152 146.06152 -17.298163 -17.298163 316.03039 316.03039 158685.31 158685.31 2195.307 2195.307 Loop time of 23.0039 on 1 procs for 1000 steps with 4000 atoms Performance: 3.756 ns/day, 6.390 hours/ns, 43.471 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.529 | 21.529 | 21.529 | 0.0 | 93.59 Neigh | 0.85883 | 0.85883 | 0.85883 | 0.0 | 3.73 Comm | 0.13988 | 0.13988 | 0.13988 | 0.0 | 0.61 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.45711 | 0.45711 | 0.45711 | 0.0 | 1.99 Other | | 0.01862 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6538 ave 6538 max 6538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441668 ave 441668 max 441668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441668 Ave neighs/atom = 110.417 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.009 | 7.009 | 7.009 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 146.06152 146.06152 -17.298163 -17.298163 316.03039 316.03039 158685.31 158685.31 2195.307 2195.307 3000 147.12154 147.12154 -14.63043 -14.63043 312.92015 312.92015 203740.82 203740.82 1406.4068 1406.4068 Loop time of 18.4205 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.287 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.291 | 17.291 | 17.291 | 0.0 | 93.87 Neigh | 0.6522 | 0.6522 | 0.6522 | 0.0 | 3.54 Comm | 0.084347 | 0.084347 | 0.084347 | 0.0 | 0.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33519 | 0.33519 | 0.33519 | 0.0 | 1.82 Other | | 0.05812 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5761 ave 5761 max 5761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343080 ave 343080 max 343080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343080 Ave neighs/atom = 85.77 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.012 | 7.012 | 7.012 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 147.12154 147.12154 -14.63043 -14.63043 312.92015 312.92015 203740.82 203740.82 1406.4068 1406.4068 4000 151.30056 151.30056 -11.985261 -11.985261 315.88749 315.88749 255243.06 255243.06 1015.2448 1015.2448 Loop time of 15.1308 on 1 procs for 1000 steps with 4000 atoms Performance: 5.710 ns/day, 4.203 hours/ns, 66.090 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.055 | 14.055 | 14.055 | 0.0 | 92.89 Neigh | 0.59695 | 0.59695 | 0.59695 | 0.0 | 3.95 Comm | 0.090191 | 0.090191 | 0.090191 | 0.0 | 0.60 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35096 | 0.35096 | 0.35096 | 0.0 | 2.32 Other | | 0.03762 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5323 ave 5323 max 5323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274526 ave 274526 max 274526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274526 Ave neighs/atom = 68.6315 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.016 | 7.016 | 7.016 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 151.30056 151.30056 -11.985261 -11.985261 315.88749 315.88749 255243.06 255243.06 1015.2448 1015.2448 5000 152.69839 152.69839 -9.5798156 -9.5798156 313.93818 313.93818 314869.52 314869.52 761.27877 761.27877 Loop time of 11.724 on 1 procs for 1000 steps with 4000 atoms Performance: 7.370 ns/day, 3.257 hours/ns, 85.295 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 92.61 Neigh | 0.45841 | 0.45841 | 0.45841 | 0.0 | 3.91 Comm | 0.07724 | 0.07724 | 0.07724 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31369 | 0.31369 | 0.31369 | 0.0 | 2.68 Other | | 0.01716 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4779 ave 4779 max 4779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221584 ave 221584 max 221584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221584 Ave neighs/atom = 55.396 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.419457754358, Press = 773.335754175944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.02 | 7.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 152.69839 152.69839 -9.5798156 -9.5798156 313.93818 313.93818 314869.52 314869.52 761.27877 761.27877 6000 153.41933 153.41933 -8.4820412 -8.4820412 313.20918 313.20918 384027.06 384027.06 569.39617 569.39617 Loop time of 9.61443 on 1 procs for 1000 steps with 4000 atoms Performance: 8.986 ns/day, 2.671 hours/ns, 104.010 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6974 | 8.6974 | 8.6974 | 0.0 | 90.46 Neigh | 0.42794 | 0.42794 | 0.42794 | 0.0 | 4.45 Comm | 0.15432 | 0.15432 | 0.15432 | 0.0 | 1.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31785 | 0.31785 | 0.31785 | 0.0 | 3.31 Other | | 0.01686 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4419 ave 4419 max 4419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180696 ave 180696 max 180696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180696 Ave neighs/atom = 45.174 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.345375116052, Press = 664.268136103348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.024 | 7.024 | 7.024 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 153.41933 153.41933 -8.4820412 -8.4820412 313.20918 313.20918 384027.06 384027.06 569.39617 569.39617 7000 154.93297 154.93297 -7.2582335 -7.2582335 313.76988 313.76988 464636.18 464636.18 445.59006 445.59006 Loop time of 8.409 on 1 procs for 1000 steps with 4000 atoms Performance: 10.275 ns/day, 2.336 hours/ns, 118.920 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4796 | 7.4796 | 7.4796 | 0.0 | 88.95 Neigh | 0.35433 | 0.35433 | 0.35433 | 0.0 | 4.21 Comm | 0.082067 | 0.082067 | 0.082067 | 0.0 | 0.98 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4566 | 0.4566 | 0.4566 | 0.0 | 5.43 Other | | 0.03637 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4057 ave 4057 max 4057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149534 ave 149534 max 149534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149534 Ave neighs/atom = 37.3835 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.13729048995, Press = 589.730483919663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 154.93297 154.93297 -7.2582335 -7.2582335 313.76988 313.76988 464636.18 464636.18 445.59006 445.59006 8000 155.52489 155.52489 -5.6094516 -5.6094516 311.72531 311.72531 558946.32 558946.32 362.22879 362.22879 Loop time of 7.0019 on 1 procs for 1000 steps with 4000 atoms Performance: 12.340 ns/day, 1.945 hours/ns, 142.818 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.033 | 6.033 | 6.033 | 0.0 | 86.16 Neigh | 0.29557 | 0.29557 | 0.29557 | 0.0 | 4.22 Comm | 0.16971 | 0.16971 | 0.16971 | 0.0 | 2.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44742 | 0.44742 | 0.44742 | 0.0 | 6.39 Other | | 0.05615 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124706 ave 124706 max 124706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124706 Ave neighs/atom = 31.1765 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.189588448943, Press = 529.834441280779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.034 | 7.034 | 7.034 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 155.52489 155.52489 -5.6094516 -5.6094516 311.72531 311.72531 558946.32 558946.32 362.22879 362.22879 9000 158.12622 158.12622 -5.2245426 -5.2245426 316.01314 316.01314 669478.5 669478.5 291.81273 291.81273 Loop time of 6.00447 on 1 procs for 1000 steps with 4000 atoms Performance: 14.389 ns/day, 1.668 hours/ns, 166.542 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2043 | 5.2043 | 5.2043 | 0.0 | 86.67 Neigh | 0.38805 | 0.38805 | 0.38805 | 0.0 | 6.46 Comm | 0.068286 | 0.068286 | 0.068286 | 0.0 | 1.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32774 | 0.32774 | 0.32774 | 0.0 | 5.46 Other | | 0.0161 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3531 ave 3531 max 3531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103960 ave 103960 max 103960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103960 Ave neighs/atom = 25.99 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.298280260439, Press = 480.131181287996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 158.12622 158.12622 -5.2245426 -5.2245426 316.01314 316.01314 669478.5 669478.5 291.81273 291.81273 10000 160.95798 160.95798 -3.5578851 -3.5578851 318.26709 318.26709 798928.03 798928.03 253.08396 253.08396 Loop time of 5.25683 on 1 procs for 1000 steps with 4000 atoms Performance: 16.436 ns/day, 1.460 hours/ns, 190.229 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6292 | 4.6292 | 4.6292 | 0.0 | 88.06 Neigh | 0.25236 | 0.25236 | 0.25236 | 0.0 | 4.80 Comm | 0.065456 | 0.065456 | 0.065456 | 0.0 | 1.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2743 | 0.2743 | 0.2743 | 0.0 | 5.22 Other | | 0.03548 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87348 ave 87348 max 87348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87348 Ave neighs/atom = 21.837 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.15006712652, Press = 438.064027869973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 160.95798 160.95798 -3.5578851 -3.5578851 318.26709 318.26709 798928.03 798928.03 253.08396 253.08396 11000 157.39688 157.39688 -3.7393073 -3.7393073 311.72888 311.72888 951331.41 951331.41 196.68505 196.68505 Loop time of 4.55849 on 1 procs for 1000 steps with 4000 atoms Performance: 18.954 ns/day, 1.266 hours/ns, 219.371 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8 | 3.8 | 3.8 | 0.0 | 83.36 Neigh | 0.30837 | 0.30837 | 0.30837 | 0.0 | 6.76 Comm | 0.06583 | 0.06583 | 0.06583 | 0.0 | 1.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3686 | 0.3686 | 0.3686 | 0.0 | 8.09 Other | | 0.0157 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3151 ave 3151 max 3151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73588 ave 73588 max 73588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73588 Ave neighs/atom = 18.397 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.019494234632, Press = 402.177711063914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.053 | 7.053 | 7.053 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 157.39688 157.39688 -3.7393073 -3.7393073 311.72888 311.72888 951331.41 951331.41 196.68505 196.68505 12000 157.73295 157.73295 -3.0968532 -3.0968532 311.13615 311.13615 1128853.8 1128853.8 163.67169 163.67169 Loop time of 4.41883 on 1 procs for 1000 steps with 4000 atoms Performance: 19.553 ns/day, 1.227 hours/ns, 226.304 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5474 | 3.5474 | 3.5474 | 0.0 | 80.28 Neigh | 0.37382 | 0.37382 | 0.37382 | 0.0 | 8.46 Comm | 0.084627 | 0.084627 | 0.084627 | 0.0 | 1.92 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37775 | 0.37775 | 0.37775 | 0.0 | 8.55 Other | | 0.03523 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2914 ave 2914 max 2914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62368 ave 62368 max 62368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62368 Ave neighs/atom = 15.592 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.799115698973, Press = 370.835396768266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.061 | 7.061 | 7.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 157.73295 157.73295 -3.0968532 -3.0968532 311.13615 311.13615 1128853.8 1128853.8 163.67169 163.67169 13000 158.23417 158.23417 -2.3039607 -2.3039607 310.5719 310.5719 1337581.8 1337581.8 137.91099 137.91099 Loop time of 3.58563 on 1 procs for 1000 steps with 4000 atoms Performance: 24.096 ns/day, 0.996 hours/ns, 278.891 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9142 | 2.9142 | 2.9142 | 0.0 | 81.27 Neigh | 0.25898 | 0.25898 | 0.25898 | 0.0 | 7.22 Comm | 0.043035 | 0.043035 | 0.043035 | 0.0 | 1.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35488 | 0.35488 | 0.35488 | 0.0 | 9.90 Other | | 0.01453 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2780 ave 2780 max 2780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 13.05 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.612548611324, Press = 343.572105669461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.069 | 7.069 | 7.069 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 158.23417 158.23417 -2.3039607 -2.3039607 310.5719 310.5719 1337581.8 1337581.8 137.91099 137.91099 14000 158.64369 158.64369 -2.474404 -2.474404 311.69388 311.69388 1582040.5 1582040.5 113.01862 113.01862 Loop time of 3.15298 on 1 procs for 1000 steps with 4000 atoms Performance: 27.403 ns/day, 0.876 hours/ns, 317.160 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4602 | 2.4602 | 2.4602 | 0.0 | 78.03 Neigh | 0.22153 | 0.22153 | 0.22153 | 0.0 | 7.03 Comm | 0.062148 | 0.062148 | 0.062148 | 0.0 | 1.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39469 | 0.39469 | 0.39469 | 0.0 | 12.52 Other | | 0.01434 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2547 ave 2547 max 2547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44342 ave 44342 max 44342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44342 Ave neighs/atom = 11.0855 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.472078478594, Press = 319.569758591256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.077 | 7.077 | 7.077 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 158.64369 158.64369 -2.474404 -2.474404 311.69388 311.69388 1582040.5 1582040.5 113.01862 113.01862 15000 158.62895 158.62895 -1.8811977 -1.8811977 310.51776 310.51776 1867946.6 1867946.6 95.602178 95.602178 Loop time of 3.29633 on 1 procs for 1000 steps with 4000 atoms Performance: 26.211 ns/day, 0.916 hours/ns, 303.367 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.596 | 2.596 | 2.596 | 0.0 | 78.75 Neigh | 0.19045 | 0.19045 | 0.19045 | 0.0 | 5.78 Comm | 0.060574 | 0.060574 | 0.060574 | 0.0 | 1.84 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41509 | 0.41509 | 0.41509 | 0.0 | 12.59 Other | | 0.03421 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2322 ave 2322 max 2322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 9.3185 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.374111891855, Press = 298.285021046423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.097 | 7.097 | 7.097 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 158.62895 158.62895 -1.8811977 -1.8811977 310.51776 310.51776 1867946.6 1867946.6 95.602178 95.602178 16000 159.86804 159.86804 -1.3664736 -1.3664736 311.91909 311.91909 2205334.9 2205334.9 81.825411 81.825411 Loop time of 2.55809 on 1 procs for 1000 steps with 4000 atoms Performance: 33.775 ns/day, 0.711 hours/ns, 390.917 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9804 | 1.9804 | 1.9804 | 0.0 | 77.42 Neigh | 0.13199 | 0.13199 | 0.13199 | 0.0 | 5.16 Comm | 0.05895 | 0.05895 | 0.05895 | 0.0 | 2.30 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.37279 | 0.37279 | 0.37279 | 0.0 | 14.57 Other | | 0.01388 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31838 ave 31838 max 31838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31838 Ave neighs/atom = 7.9595 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.4886629781, Press = 279.424420204831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.107 | 7.107 | 7.107 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 159.86804 159.86804 -1.3664736 -1.3664736 311.91909 311.91909 2205334.9 2205334.9 81.825411 81.825411 17000 160.04146 160.04146 -1.3225038 -1.3225038 312.16953 312.16953 2599510.6 2599510.6 68.48462 68.48462 Loop time of 2.41648 on 1 procs for 1000 steps with 4000 atoms Performance: 35.754 ns/day, 0.671 hours/ns, 413.825 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.838 | 1.838 | 1.838 | 0.0 | 76.06 Neigh | 0.18952 | 0.18952 | 0.18952 | 0.0 | 7.84 Comm | 0.058633 | 0.058633 | 0.058633 | 0.0 | 2.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31597 | 0.31597 | 0.31597 | 0.0 | 13.08 Other | | 0.01434 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2006 ave 2006 max 2006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26786 ave 26786 max 26786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26786 Ave neighs/atom = 6.6965 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.457280661527, Press = 262.487628673332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.131 | 7.131 | 7.131 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 160.04146 160.04146 -1.3225038 -1.3225038 312.16953 312.16953 2599510.6 2599510.6 68.48462 68.48462 18000 161.8351 161.8351 -1.156414 -1.156414 315.31814 315.31814 3061416 3061416 58.164324 58.164324 Loop time of 2.15888 on 1 procs for 1000 steps with 4000 atoms Performance: 40.021 ns/day, 0.600 hours/ns, 463.204 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5589 | 1.5589 | 1.5589 | 0.0 | 72.21 Neigh | 0.16408 | 0.16408 | 0.16408 | 0.0 | 7.60 Comm | 0.077755 | 0.077755 | 0.077755 | 0.0 | 3.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34432 | 0.34432 | 0.34432 | 0.0 | 15.95 Other | | 0.01384 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1864 ave 1864 max 1864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22928 ave 22928 max 22928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22928 Ave neighs/atom = 5.732 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.510940330038, Press = 247.25387336059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.144 | 7.144 | 7.144 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 161.8351 161.8351 -1.156414 -1.156414 315.31814 315.31814 3061416 3061416 58.164324 58.164324 19000 159.72935 159.72935 -1.1441571 -1.1441571 311.2207 311.2207 3602622.6 3602622.6 48.535559 48.535559 Loop time of 2.08705 on 1 procs for 1000 steps with 4000 atoms Performance: 41.398 ns/day, 0.580 hours/ns, 479.144 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4708 | 1.4708 | 1.4708 | 0.0 | 70.47 Neigh | 0.1134 | 0.1134 | 0.1134 | 0.0 | 5.43 Comm | 0.016353 | 0.016353 | 0.016353 | 0.0 | 0.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47294 | 0.47294 | 0.47294 | 0.0 | 22.66 Other | | 0.01353 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1763 ave 1763 max 1763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 4.9265 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.495387282653, Press = 233.491152258389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.172 | 7.172 | 7.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 159.72935 159.72935 -1.1441571 -1.1441571 311.2207 311.2207 3602622.6 3602622.6 48.535559 48.535559 20000 159.88557 159.88557 -0.92776507 -0.92776507 311.1043 311.1043 4233871.9 4233871.9 41.317957 41.317957 Loop time of 2.01592 on 1 procs for 1000 steps with 4000 atoms Performance: 42.859 ns/day, 0.560 hours/ns, 496.051 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4154 | 1.4154 | 1.4154 | 0.0 | 70.21 Neigh | 0.093073 | 0.093073 | 0.093073 | 0.0 | 4.62 Comm | 0.057301 | 0.057301 | 0.057301 | 0.0 | 2.84 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39626 | 0.39626 | 0.39626 | 0.0 | 19.66 Other | | 0.05384 | | | 2.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1691 ave 1691 max 1691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16622 ave 16622 max 16622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16622 Ave neighs/atom = 4.1555 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.392447237972, Press = 221.002577132097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.187 | 7.187 | 7.187 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 159.88557 159.88557 -0.92776507 -0.92776507 311.1043 311.1043 4233871.9 4233871.9 41.317957 41.317957 21000 161.08526 161.08526 -0.46235429 -0.46235429 312.52481 312.52481 4975793.3 4975793.3 35.717936 35.717936 Loop time of 1.74748 on 1 procs for 1000 steps with 4000 atoms Performance: 49.443 ns/day, 0.485 hours/ns, 572.254 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 67.28 Neigh | 0.089413 | 0.089413 | 0.089413 | 0.0 | 5.12 Comm | 0.055691 | 0.055691 | 0.055691 | 0.0 | 3.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37307 | 0.37307 | 0.37307 | 0.0 | 21.35 Other | | 0.0536 | | | 3.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1597 ave 1597 max 1597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14162 Ave neighs/atom = 3.5405 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.405878548515, Press = 209.653299270611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.22 | 7.22 | 7.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 161.08526 161.08526 -0.46235429 -0.46235429 312.52481 312.52481 4975793.3 4975793.3 35.717936 35.717936 22000 160.62075 160.62075 -0.59159669 -0.59159669 311.87621 311.87621 5844819.7 5844819.7 29.902591 29.902591 Loop time of 1.66528 on 1 procs for 1000 steps with 4000 atoms Performance: 51.883 ns/day, 0.463 hours/ns, 600.501 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1408 | 1.1408 | 1.1408 | 0.0 | 68.50 Neigh | 0.13131 | 0.13131 | 0.13131 | 0.0 | 7.88 Comm | 0.015161 | 0.015161 | 0.015161 | 0.0 | 0.91 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36466 | 0.36466 | 0.36466 | 0.0 | 21.90 Other | | 0.01335 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1514 ave 1514 max 1514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11606 ave 11606 max 11606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11606 Ave neighs/atom = 2.9015 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.45694664351, Press = 199.294842351287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.257 | 7.257 | 7.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 160.62075 160.62075 -0.59159669 -0.59159669 311.87621 311.87621 5844819.7 5844819.7 29.902591 29.902591 23000 161.84333 161.84333 -0.34330867 -0.34330867 313.76104 313.76104 6859364.8 6859364.8 25.657186 25.657186 Loop time of 1.45457 on 1 procs for 1000 steps with 4000 atoms Performance: 59.399 ns/day, 0.404 hours/ns, 687.490 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86193 | 0.86193 | 0.86193 | 0.0 | 59.26 Neigh | 0.086103 | 0.086103 | 0.086103 | 0.0 | 5.92 Comm | 0.0344 | 0.0344 | 0.0344 | 0.0 | 2.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40851 | 0.40851 | 0.40851 | 0.0 | 28.08 Other | | 0.0636 | | | 4.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1452 ave 1452 max 1452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10126 ave 10126 max 10126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10126 Ave neighs/atom = 2.5315 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.403759108002, Press = 189.804867404174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.297 | 7.297 | 7.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 161.84333 161.84333 -0.34330867 -0.34330867 313.76104 313.76104 6859364.8 6859364.8 25.657186 25.657186 24000 163.32233 163.32233 -0.23183575 -0.23183575 316.40662 316.40662 8047851.5 8047851.5 22.056151 22.056151 Loop time of 1.27698 on 1 procs for 1000 steps with 4000 atoms Performance: 67.660 ns/day, 0.355 hours/ns, 783.096 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89725 | 0.89725 | 0.89725 | 0.0 | 70.26 Neigh | 0.065066 | 0.065066 | 0.065066 | 0.0 | 5.10 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 1.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.289 | 0.289 | 0.289 | 0.0 | 22.63 Other | | 0.01234 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1370 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 2.1005 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.409587973578, Press = 181.097490139675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.341 | 7.341 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 163.32233 163.32233 -0.23183575 -0.23183575 316.40662 316.40662 8047851.5 8047851.5 22.056151 22.056151 25000 156.47196 156.47196 -0.45701501 -0.45701501 303.58973 303.58973 9439056.4 9439056.4 17.843016 17.843016 Loop time of 1.27191 on 1 procs for 1000 steps with 4000 atoms Performance: 67.930 ns/day, 0.353 hours/ns, 786.221 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73248 | 0.73248 | 0.73248 | 0.0 | 57.59 Neigh | 0.18378 | 0.18378 | 0.18378 | 0.0 | 14.45 Comm | 0.013026 | 0.013026 | 0.013026 | 0.0 | 1.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31012 | 0.31012 | 0.31012 | 0.0 | 24.38 Other | | 0.03248 | | | 2.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7236 Ave neighs/atom = 1.809 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.432885406625, Press = 173.08208883212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.39 | 7.39 | 7.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 156.47196 156.47196 -0.45701501 -0.45701501 303.58973 303.58973 9439056.4 9439056.4 17.843016 17.843016 26000 158.84649 158.84649 -0.39825132 -0.39825132 308.06975 308.06975 11061808 11061808 15.436879 15.436879 Loop time of 1.4277 on 1 procs for 1000 steps with 4000 atoms Performance: 60.517 ns/day, 0.397 hours/ns, 700.427 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92322 | 0.92322 | 0.92322 | 0.0 | 64.66 Neigh | 0.084861 | 0.084861 | 0.084861 | 0.0 | 5.94 Comm | 0.013021 | 0.013021 | 0.013021 | 0.0 | 0.91 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35384 | 0.35384 | 0.35384 | 0.0 | 24.78 Other | | 0.05273 | | | 3.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1223 ave 1223 max 1223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6238 ave 6238 max 6238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6238 Ave neighs/atom = 1.5595 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.390426057496, Press = 165.684477323716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.442 | 7.442 | 7.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 158.84649 158.84649 -0.39825132 -0.39825132 308.06975 308.06975 11061808 11061808 15.436879 15.436879 27000 162.85665 162.85665 -0.33477138 -0.33477138 315.70486 315.70486 12967896 12967896 13.474619 13.474619 Loop time of 1.16938 on 1 procs for 1000 steps with 4000 atoms Performance: 73.885 ns/day, 0.325 hours/ns, 855.152 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71025 | 0.71025 | 0.71025 | 0.0 | 60.74 Neigh | 0.082037 | 0.082037 | 0.082037 | 0.0 | 7.02 Comm | 0.012132 | 0.012132 | 0.012132 | 0.0 | 1.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33242 | 0.33242 | 0.33242 | 0.0 | 28.43 Other | | 0.03252 | | | 2.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1120 ave 1120 max 1120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5404 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5404 Ave neighs/atom = 1.351 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.445207116323, Press = 158.847698743875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.53 | 7.53 | 7.53 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 162.85665 162.85665 -0.33477138 -0.33477138 315.70486 315.70486 12967896 12967896 13.474619 13.474619 28000 162.49108 162.49108 -0.22044543 -0.22044543 314.77648 314.77648 15192067 15192067 11.50098 11.50098 Loop time of 1.18697 on 1 procs for 1000 steps with 4000 atoms Performance: 72.790 ns/day, 0.330 hours/ns, 842.478 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57894 | 0.57894 | 0.57894 | 0.0 | 48.77 Neigh | 0.065252 | 0.065252 | 0.065252 | 0.0 | 5.50 Comm | 0.03246 | 0.03246 | 0.03246 | 0.0 | 2.73 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49728 | 0.49728 | 0.49728 | 0.0 | 41.90 Other | | 0.013 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4564 ave 4564 max 4564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4564 Ave neighs/atom = 1.141 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.473398579286, Press = 152.50746069158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.594 | 7.594 | 7.594 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 162.49108 162.49108 -0.22044543 -0.22044543 314.77648 314.77648 15192067 15192067 11.50098 11.50098 29000 165.51467 165.51467 -0.19720002 -0.19720002 320.58085 320.58085 17793272 17793272 9.9840162 9.9840162 Loop time of 1.22182 on 1 procs for 1000 steps with 4000 atoms Performance: 70.714 ns/day, 0.339 hours/ns, 818.449 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66237 | 0.66237 | 0.66237 | 0.0 | 54.21 Neigh | 0.1429 | 0.1429 | 0.1429 | 0.0 | 11.70 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 0.91 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3933 | 0.3933 | 0.3933 | 0.0 | 32.19 Other | | 0.01216 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 953 ave 953 max 953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3918 ave 3918 max 3918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3918 Ave neighs/atom = 0.9795 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.52029046621, Press = 146.618355204195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.7 | 7.7 | 7.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 165.51467 165.51467 -0.19720002 -0.19720002 320.58085 320.58085 17793272 17793272 9.9840162 9.9840162 30000 159.47629 159.47629 -0.18400181 -0.18400181 308.87366 308.87366 20836189 20836189 8.1930977 8.1930977 Loop time of 1.21511 on 1 procs for 1000 steps with 4000 atoms Performance: 71.105 ns/day, 0.338 hours/ns, 822.970 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72151 | 0.72151 | 0.72151 | 0.0 | 59.38 Neigh | 0.086226 | 0.086226 | 0.086226 | 0.0 | 7.10 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38425 | 0.38425 | 0.38425 | 0.0 | 31.62 Other | | 0.01235 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3288 Ave neighs/atom = 0.822 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.559072295314, Press = 141.136706834093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.818 | 7.818 | 7.818 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 159.47629 159.47629 -0.18400181 -0.18400181 308.87366 308.87366 20836189 20836189 8.1930977 8.1930977 31000 157.35251 157.35251 -0.17839254 -0.17839254 304.75422 304.75422 24374777 24374777 6.9235751 6.9235751 Loop time of 1.28609 on 1 procs for 1000 steps with 4000 atoms Performance: 67.180 ns/day, 0.357 hours/ns, 777.548 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68879 | 0.68879 | 0.68879 | 0.0 | 53.56 Neigh | 0.14036 | 0.14036 | 0.14036 | 0.0 | 10.91 Comm | 0.010503 | 0.010503 | 0.010503 | 0.0 | 0.82 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41428 | 0.41428 | 0.41428 | 0.0 | 32.21 Other | | 0.03213 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 859 ave 859 max 859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2818 ave 2818 max 2818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2818 Ave neighs/atom = 0.7045 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.54085491281, Press = 136.022966315184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.947 | 7.947 | 7.947 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 157.35251 157.35251 -0.17839254 -0.17839254 304.75422 304.75422 24374777 24374777 6.9235751 6.9235751 32000 162.02581 162.02581 -0.15146351 -0.15146351 313.74294 313.74294 28514020 28514020 6.0872606 6.0872606 Loop time of 1.06922 on 1 procs for 1000 steps with 4000 atoms Performance: 80.807 ns/day, 0.297 hours/ns, 935.265 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64142 | 0.64142 | 0.64142 | 0.0 | 59.99 Neigh | 0.091743 | 0.091743 | 0.091743 | 0.0 | 8.58 Comm | 0.03026 | 0.03026 | 0.03026 | 0.0 | 2.83 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27379 | 0.27379 | 0.27379 | 0.0 | 25.61 Other | | 0.03197 | | | 2.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2394 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2394 Ave neighs/atom = 0.5985 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.558364151415, Press = 131.246302366248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.09 | 8.09 | 8.09 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 162.02581 162.02581 -0.15146351 -0.15146351 313.74294 313.74294 28514020 28514020 6.0872606 6.0872606 33000 163.38914 163.38914 -0.13653024 -0.13653024 316.3515 316.3515 33350674 33350674 5.2436583 5.2436583 Loop time of 1.00591 on 1 procs for 1000 steps with 4000 atoms Performance: 85.892 ns/day, 0.279 hours/ns, 994.124 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44743 | 0.44743 | 0.44743 | 0.0 | 44.48 Neigh | 0.11388 | 0.11388 | 0.11388 | 0.0 | 11.32 Comm | 0.010022 | 0.010022 | 0.010022 | 0.0 | 1.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.40302 | 0.40302 | 0.40302 | 0.0 | 40.07 Other | | 0.03152 | | | 3.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2026 ave 2026 max 2026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2026 Ave neighs/atom = 0.5065 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.577184415918, Press = 126.775700373401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.247 | 8.247 | 8.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 163.38914 163.38914 -0.13653024 -0.13653024 316.3515 316.3515 33350674 33350674 5.2436583 5.2436583 34000 162.21485 162.21485 -0.061504681 -0.061504681 313.93462 313.93462 39006569 39006569 4.4561604 4.4561604 Loop time of 0.993116 on 1 procs for 1000 steps with 4000 atoms Performance: 86.999 ns/day, 0.276 hours/ns, 1006.932 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41269 | 0.41269 | 0.41269 | 0.0 | 41.56 Neigh | 0.13615 | 0.13615 | 0.13615 | 0.0 | 13.71 Comm | 0.0098031 | 0.0098031 | 0.0098031 | 0.0 | 0.99 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38266 | 0.38266 | 0.38266 | 0.0 | 38.53 Other | | 0.05179 | | | 5.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 740 ave 740 max 740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1696 ave 1696 max 1696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1696 Ave neighs/atom = 0.424 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.594184754306, Press = 122.584563597585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.417 | 8.417 | 8.417 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 162.21485 162.21485 -0.061504681 -0.061504681 313.93462 313.93462 39006569 39006569 4.4561604 4.4561604 35000 160.55505 160.55505 -0.083146289 -0.083146289 310.76548 310.76548 45595090 45595090 3.7670486 3.7670486 Loop time of 1.01568 on 1 procs for 1000 steps with 4000 atoms Performance: 85.066 ns/day, 0.282 hours/ns, 984.559 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37167 | 0.37167 | 0.37167 | 0.0 | 36.59 Neigh | 0.1485 | 0.1485 | 0.1485 | 0.0 | 14.62 Comm | 0.0095861 | 0.0095861 | 0.0095861 | 0.0 | 0.94 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47429 | 0.47429 | 0.47429 | 0.0 | 46.70 Other | | 0.01159 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 701 ave 701 max 701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1458 ave 1458 max 1458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1458 Ave neighs/atom = 0.3645 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.594994107249, Press = 118.64831687302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.668 | 8.668 | 8.668 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 160.55505 160.55505 -0.083146289 -0.083146289 310.76548 310.76548 45595090 45595090 3.7670486 3.7670486 36000 162.22868 162.22868 -0.048627578 -0.048627578 313.93645 313.93645 53279325 53279325 3.2626889 3.2626889 Loop time of 0.948778 on 1 procs for 1000 steps with 4000 atoms Performance: 91.065 ns/day, 0.264 hours/ns, 1053.987 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47948 | 0.47948 | 0.47948 | 0.0 | 50.54 Neigh | 0.080127 | 0.080127 | 0.080127 | 0.0 | 8.45 Comm | 0.04897 | 0.04897 | 0.04897 | 0.0 | 5.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3291 | 0.3291 | 0.3291 | 0.0 | 34.69 Other | | 0.01107 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 664 ave 664 max 664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324 Ave neighs/atom = 0.331 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.602956411091, Press = 114.946148921685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.947 | 8.947 | 8.947 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 162.22868 162.22868 -0.048627578 -0.048627578 313.93645 313.93645 53279325 53279325 3.2626889 3.2626889 37000 162.39182 162.39182 -0.067791167 -0.067791167 314.28913 314.28913 62244377 62244377 2.7890238 2.7890238 Loop time of 0.967262 on 1 procs for 1000 steps with 4000 atoms Performance: 89.324 ns/day, 0.269 hours/ns, 1033.846 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39355 | 0.39355 | 0.39355 | 0.0 | 40.69 Neigh | 0.12966 | 0.12966 | 0.12966 | 0.0 | 13.40 Comm | 0.0090642 | 0.0090642 | 0.0090642 | 0.0 | 0.94 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42325 | 0.42325 | 0.42325 | 0.0 | 43.76 Other | | 0.0117 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1118 ave 1118 max 1118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1118 Ave neighs/atom = 0.2795 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.588911052971, Press = 111.458712324425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.255 | 9.255 | 9.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 162.39182 162.39182 -0.067791167 -0.067791167 314.28913 314.28913 62244377 62244377 2.7890238 2.7890238 38000 164.20695 164.20695 -0.036274689 -0.036274689 317.73965 317.73965 72714527 72714527 2.4142785 2.4142785 Loop time of 0.936721 on 1 procs for 1000 steps with 4000 atoms Performance: 92.237 ns/day, 0.260 hours/ns, 1067.554 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33641 | 0.33641 | 0.33641 | 0.0 | 35.91 Neigh | 0.19153 | 0.19153 | 0.19153 | 0.0 | 20.45 Comm | 0.0086155 | 0.0086155 | 0.0086155 | 0.0 | 0.92 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38932 | 0.38932 | 0.38932 | 0.0 | 41.56 Other | | 0.01082 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 611 ave 611 max 611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978 Ave neighs/atom = 0.2445 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.607082178503, Press = 108.169161046619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.593 | 9.593 | 9.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 164.20695 164.20695 -0.036274689 -0.036274689 317.73965 317.73965 72714527 72714527 2.4142785 2.4142785 39000 157.00875 157.00875 -0.044128561 -0.044128561 303.82944 303.82944 84937096 84937096 1.9766159 1.9766159 Loop time of 0.988234 on 1 procs for 1000 steps with 4000 atoms Performance: 87.429 ns/day, 0.275 hours/ns, 1011.906 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34212 | 0.34212 | 0.34212 | 0.0 | 34.62 Neigh | 0.24293 | 0.24293 | 0.24293 | 0.0 | 24.58 Comm | 0.039015 | 0.039015 | 0.039015 | 0.0 | 3.95 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35309 | 0.35309 | 0.35309 | 0.0 | 35.73 Other | | 0.01105 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 575 ave 575 max 575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 846 Ave neighs/atom = 0.2115 Neighbor list builds = 47 Dangerous builds = 0 if "${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 84937096.4100469 A^3 has become larger than 79482639.2486835 A^3. Aborting calculation. Total wall time: 0:03:10