# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.24405661970377*${_u_distance} variable latticeconst_converted equal 4.24405661970377*1 lattice fcc ${latticeconst_converted} lattice fcc 4.24405661970377 Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.4406 42.4406 42.4406) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000454903 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_003 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 76444.0182483146 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 76444.0182483146*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 76444.0182483146 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.241 | 6.241 | 6.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 45.53705 45.53705 -95.657278 -95.657278 273.15 273.15 76444.018 76444.018 1972.8444 1972.8444 1000 121.86011 121.86011 -18.322904 -18.322904 271.19354 271.19354 113106.43 113106.43 4061.6738 4061.6738 Loop time of 27.2158 on 1 procs for 1000 steps with 4000 atoms Performance: 3.175 ns/day, 7.560 hours/ns, 36.743 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 | 25.605 | 25.605 | 25.605 | 0.0 | 94.08 Neigh | 0.82289 | 0.82289 | 0.82289 | 0.0 | 3.02 Comm | 0.24248 | 0.24248 | 0.24248 | 0.0 | 0.89 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.48595 | 0.48595 | 0.48595 | 0.0 | 1.79 Other | | 0.05931 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6857 ave 6857 max 6857 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: 501802 ave 501802 max 501802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501802 Ave neighs/atom = 125.451 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.246 | 6.246 | 6.246 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 121.86011 121.86011 -18.322904 -18.322904 271.19354 271.19354 113106.43 113106.43 4061.6738 4061.6738 2000 123.65883 123.65883 -19.054449 -19.054449 276.08852 276.08852 153806.95 153806.95 2023.9269 2023.9269 Loop time of 20.9621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.122 ns/day, 5.823 hours/ns, 47.705 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.744 | 19.744 | 19.744 | 0.0 | 94.19 Neigh | 0.74889 | 0.74889 | 0.74889 | 0.0 | 3.57 Comm | 0.14559 | 0.14559 | 0.14559 | 0.0 | 0.69 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.30485 | 0.30485 | 0.30485 | 0.0 | 1.45 Other | | 0.0183 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5995 ave 5995 max 5995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365718 ave 365718 max 365718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365718 Ave neighs/atom = 91.4295 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.249 | 6.249 | 6.249 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 123.65883 123.65883 -19.054449 -19.054449 276.08852 276.08852 153806.95 153806.95 2023.9269 2023.9269 3000 124.68215 124.68215 -15.852496 -15.852496 271.87381 271.87381 197874.55 197874.55 1295.2602 1295.2602 Loop time of 15.7255 on 1 procs for 1000 steps with 4000 atoms Performance: 5.494 ns/day, 4.368 hours/ns, 63.591 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.597 | 14.597 | 14.597 | 0.0 | 92.82 Neigh | 0.61619 | 0.61619 | 0.61619 | 0.0 | 3.92 Comm | 0.0805 | 0.0805 | 0.0805 | 0.0 | 0.51 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.4145 | 0.4145 | 0.4145 | 0.0 | 2.64 Other | | 0.01753 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361 ave 5361 max 5361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282688 ave 282688 max 282688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282688 Ave neighs/atom = 70.672 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.253 | 6.253 | 6.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 124.68215 124.68215 -15.852496 -15.852496 271.87381 271.87381 197874.55 197874.55 1295.2602 1295.2602 4000 128.14045 128.14045 -13.712292 -13.712292 274.42375 274.42375 247886.07 247886.07 898.91587 898.91587 Loop time of 12.8845 on 1 procs for 1000 steps with 4000 atoms Performance: 6.706 ns/day, 3.579 hours/ns, 77.613 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.828 | 11.828 | 11.828 | 0.0 | 91.80 Neigh | 0.50829 | 0.50829 | 0.50829 | 0.0 | 3.94 Comm | 0.13698 | 0.13698 | 0.13698 | 0.0 | 1.06 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39333 | 0.39333 | 0.39333 | 0.0 | 3.05 Other | | 0.01741 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4896 ave 4896 max 4896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225058 ave 225058 max 225058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225058 Ave neighs/atom = 56.2645 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.257 | 6.257 | 6.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 128.14045 128.14045 -13.712292 -13.712292 274.42375 274.42375 247886.07 247886.07 898.91587 898.91587 5000 130.7105 130.7105 -11.678689 -11.678689 275.46154 275.46154 304965.48 304965.48 666.16935 666.16935 Loop time of 10.8009 on 1 procs for 1000 steps with 4000 atoms Performance: 7.999 ns/day, 3.000 hours/ns, 92.585 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8635 | 9.8635 | 9.8635 | 0.0 | 91.32 Neigh | 0.4522 | 0.4522 | 0.4522 | 0.0 | 4.19 Comm | 0.094092 | 0.094092 | 0.094092 | 0.0 | 0.87 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31394 | 0.31394 | 0.31394 | 0.0 | 2.91 Other | | 0.0772 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465 ave 4465 max 4465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184238 ave 184238 max 184238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184238 Ave neighs/atom = 46.0595 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.091258411964, Press = 678.708373234733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.261 | 6.261 | 6.261 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 130.7105 130.7105 -11.678689 -11.678689 275.46154 275.46154 304965.48 304965.48 666.16935 666.16935 6000 132.16049 132.16049 -9.599159 -9.599159 274.24365 274.24365 371220.9 371220.9 510.02203 510.02203 Loop time of 8.75367 on 1 procs for 1000 steps with 4000 atoms Performance: 9.870 ns/day, 2.432 hours/ns, 114.238 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0011 | 8.0011 | 8.0011 | 0.0 | 91.40 Neigh | 0.40783 | 0.40783 | 0.40783 | 0.0 | 4.66 Comm | 0.09146 | 0.09146 | 0.09146 | 0.0 | 1.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23672 | 0.23672 | 0.23672 | 0.0 | 2.70 Other | | 0.01655 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151250 ave 151250 max 151250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151250 Ave neighs/atom = 37.8125 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.341628579532, Press = 591.525428663032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 132.16049 132.16049 -9.599159 -9.599159 274.24365 274.24365 371220.9 371220.9 510.02203 510.02203 7000 133.75135 133.75135 -8.2113495 -8.2113495 274.63648 274.63648 449030.53 449030.53 403.78928 403.78928 Loop time of 7.92982 on 1 procs for 1000 steps with 4000 atoms Performance: 10.896 ns/day, 2.203 hours/ns, 126.106 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9897 | 6.9897 | 6.9897 | 0.0 | 88.14 Neigh | 0.41425 | 0.41425 | 0.41425 | 0.0 | 5.22 Comm | 0.049914 | 0.049914 | 0.049914 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43909 | 0.43909 | 0.43909 | 0.0 | 5.54 Other | | 0.03687 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124028 ave 124028 max 124028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124028 Ave neighs/atom = 31.007 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.185124548067, Press = 528.591062929556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 133.75135 133.75135 -8.2113495 -8.2113495 274.63648 274.63648 449030.53 449030.53 403.78928 403.78928 8000 133.49471 133.49471 -6.8081817 -6.8081817 271.42545 271.42545 539585.93 539585.93 322.54156 322.54156 Loop time of 7.07524 on 1 procs for 1000 steps with 4000 atoms Performance: 12.212 ns/day, 1.965 hours/ns, 141.338 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1854 | 6.1854 | 6.1854 | 0.0 | 87.42 Neigh | 0.38603 | 0.38603 | 0.38603 | 0.0 | 5.46 Comm | 0.047993 | 0.047993 | 0.047993 | 0.0 | 0.68 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.3392 | 0.3392 | 0.3392 | 0.0 | 4.79 Other | | 0.1166 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3535 ave 3535 max 3535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103808 ave 103808 max 103808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103808 Ave neighs/atom = 25.952 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.177365925963, Press = 475.173768754088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 133.49471 133.49471 -6.8081817 -6.8081817 271.42545 271.42545 539585.93 539585.93 322.54156 322.54156 9000 134.86184 134.86184 -5.6127421 -5.6127421 271.7576 271.7576 646179.73 646179.73 261.06441 261.06441 Loop time of 5.78701 on 1 procs for 1000 steps with 4000 atoms Performance: 14.930 ns/day, 1.608 hours/ns, 172.801 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0389 | 5.0389 | 5.0389 | 0.0 | 87.07 Neigh | 0.31976 | 0.31976 | 0.31976 | 0.0 | 5.53 Comm | 0.11352 | 0.11352 | 0.11352 | 0.0 | 1.96 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29907 | 0.29907 | 0.29907 | 0.0 | 5.17 Other | | 0.01572 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86446 ave 86446 max 86446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86446 Ave neighs/atom = 21.6115 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.411128128027, Press = 431.278268096465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 134.86184 134.86184 -5.6127421 -5.6127421 271.7576 271.7576 646179.73 646179.73 261.06441 261.06441 10000 135.14022 135.14022 -4.9514768 -4.9514768 271.01689 271.01689 770555.69 770555.69 210.4609 210.4609 Loop time of 4.84129 on 1 procs for 1000 steps with 4000 atoms Performance: 17.846 ns/day, 1.345 hours/ns, 206.556 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1476 | 4.1476 | 4.1476 | 0.0 | 85.67 Neigh | 0.22604 | 0.22604 | 0.22604 | 0.0 | 4.67 Comm | 0.062931 | 0.062931 | 0.062931 | 0.0 | 1.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35653 | 0.35653 | 0.35653 | 0.0 | 7.36 Other | | 0.04811 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3029 ave 3029 max 3029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71886 ave 71886 max 71886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71886 Ave neighs/atom = 17.9715 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.298846982662, Press = 393.610258562143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.29 | 6.29 | 6.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 135.14022 135.14022 -4.9514768 -4.9514768 271.01689 271.01689 770555.69 770555.69 210.4609 210.4609 11000 137.22358 137.22358 -3.8575283 -3.8575283 272.93097 272.93097 916438.26 916438.26 179.89999 179.89999 Loop time of 4.63457 on 1 procs for 1000 steps with 4000 atoms Performance: 18.643 ns/day, 1.287 hours/ns, 215.770 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8972 | 3.8972 | 3.8972 | 0.0 | 84.09 Neigh | 0.24036 | 0.24036 | 0.24036 | 0.0 | 5.19 Comm | 0.043419 | 0.043419 | 0.043419 | 0.0 | 0.94 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43806 | 0.43806 | 0.43806 | 0.0 | 9.45 Other | | 0.01546 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2886 ave 2886 max 2886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61350 ave 61350 max 61350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61350 Ave neighs/atom = 15.3375 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.993656045353, Press = 361.371315249932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.297 | 6.297 | 6.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 137.22358 137.22358 -3.8575283 -3.8575283 272.93097 272.93097 916438.26 916438.26 179.89999 179.89999 12000 136.97481 136.97481 -3.3450215 -3.3450215 271.45824 271.45824 1087198 1087198 147.4986 147.4986 Loop time of 3.94059 on 1 procs for 1000 steps with 4000 atoms Performance: 21.926 ns/day, 1.095 hours/ns, 253.769 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1991 | 3.1991 | 3.1991 | 0.0 | 81.18 Neigh | 0.23153 | 0.23153 | 0.23153 | 0.0 | 5.88 Comm | 0.021707 | 0.021707 | 0.021707 | 0.0 | 0.55 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.42359 | 0.42359 | 0.42359 | 0.0 | 10.75 Other | | 0.06466 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2651 ave 2651 max 2651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51016 ave 51016 max 51016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51016 Ave neighs/atom = 12.754 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.039385084147, Press = 333.402402755563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.305 | 6.305 | 6.305 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 136.97481 136.97481 -3.3450215 -3.3450215 271.45824 271.45824 1087198 1087198 147.4986 147.4986 13000 136.26968 136.26968 -2.6769669 -2.6769669 268.80171 268.80171 1288201.9 1288201.9 122.09189 122.09189 Loop time of 3.95951 on 1 procs for 1000 steps with 4000 atoms Performance: 21.821 ns/day, 1.100 hours/ns, 252.557 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1603 | 3.1603 | 3.1603 | 0.0 | 79.82 Neigh | 0.2629 | 0.2629 | 0.2629 | 0.0 | 6.64 Comm | 0.040386 | 0.040386 | 0.040386 | 0.0 | 1.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48109 | 0.48109 | 0.48109 | 0.0 | 12.15 Other | | 0.01481 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2446 ave 2446 max 2446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 10.7925 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.052719704397, Press = 309.04622260305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.323 | 6.323 | 6.323 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 136.26968 136.26968 -2.6769669 -2.6769669 268.80171 268.80171 1288201.9 1288201.9 122.09189 122.09189 14000 138.64261 138.64261 -2.4176496 -2.4176496 272.89065 272.89065 1521966.4 1521966.4 103.61618 103.61618 Loop time of 3.35313 on 1 procs for 1000 steps with 4000 atoms Performance: 25.767 ns/day, 0.931 hours/ns, 298.229 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5934 | 2.5934 | 2.5934 | 0.0 | 77.34 Neigh | 0.16654 | 0.16654 | 0.16654 | 0.0 | 4.97 Comm | 0.069859 | 0.069859 | 0.069859 | 0.0 | 2.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46852 | 0.46852 | 0.46852 | 0.0 | 13.97 Other | | 0.05474 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2335 ave 2335 max 2335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36448 ave 36448 max 36448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36448 Ave neighs/atom = 9.112 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.94386557536, Press = 287.47988441832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.333 | 6.333 | 6.333 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 138.64261 138.64261 -2.4176496 -2.4176496 272.89065 272.89065 1521966.4 1521966.4 103.61618 103.61618 15000 138.84398 138.84398 -1.7826102 -1.7826102 272.05168 272.05168 1796850.9 1796850.9 87.978662 87.978662 Loop time of 2.97344 on 1 procs for 1000 steps with 4000 atoms Performance: 29.057 ns/day, 0.826 hours/ns, 336.311 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2412 | 2.2412 | 2.2412 | 0.0 | 75.37 Neigh | 0.20546 | 0.20546 | 0.20546 | 0.0 | 6.91 Comm | 0.018784 | 0.018784 | 0.018784 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43351 | 0.43351 | 0.43351 | 0.0 | 14.58 Other | | 0.07449 | | | 2.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31026 ave 31026 max 31026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31026 Ave neighs/atom = 7.7565 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.956514834043, Press = 268.431855092122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.344 | 6.344 | 6.344 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 138.84398 138.84398 -1.7826102 -1.7826102 272.05168 272.05168 1796850.9 1796850.9 87.978662 87.978662 16000 138.12267 138.12267 -1.9619664 -1.9619664 271.00323 271.00323 2121245.6 2121245.6 71.820332 71.820332 Loop time of 2.64091 on 1 procs for 1000 steps with 4000 atoms Performance: 32.716 ns/day, 0.734 hours/ns, 378.658 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0436 | 2.0436 | 2.0436 | 0.0 | 77.38 Neigh | 0.17196 | 0.17196 | 0.17196 | 0.0 | 6.51 Comm | 0.057466 | 0.057466 | 0.057466 | 0.0 | 2.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31358 | 0.31358 | 0.31358 | 0.0 | 11.87 Other | | 0.0543 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1966 ave 1966 max 1966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26376 ave 26376 max 26376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26376 Ave neighs/atom = 6.594 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.019631494814, Press = 251.514024326398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 138.12267 138.12267 -1.9619664 -1.9619664 271.00323 271.00323 2121245.6 2121245.6 71.820332 71.820332 17000 139.9815 139.9815 -1.3052538 -1.3052538 273.3288 273.3288 2499497.4 2499497.4 62.631077 62.631077 Loop time of 2.78299 on 1 procs for 1000 steps with 4000 atoms Performance: 31.046 ns/day, 0.773 hours/ns, 359.326 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1564 | 2.1564 | 2.1564 | 0.0 | 77.48 Neigh | 0.13604 | 0.13604 | 0.13604 | 0.0 | 4.89 Comm | 0.07682 | 0.07682 | 0.07682 | 0.0 | 2.76 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3594 | 0.3594 | 0.3594 | 0.0 | 12.91 Other | | 0.05431 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1833 ave 1833 max 1833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22506 ave 22506 max 22506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22506 Ave neighs/atom = 5.6265 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.001806729156, Press = 236.31392784017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.38 | 6.38 | 6.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 139.9815 139.9815 -1.3052538 -1.3052538 273.3288 273.3288 2499497.4 2499497.4 62.631077 62.631077 18000 142.35356 142.35356 -1.3281768 -1.3281768 277.96207 277.96207 2943802.9 2943802.9 53.368564 53.368564 Loop time of 2.41451 on 1 procs for 1000 steps with 4000 atoms Performance: 35.784 ns/day, 0.671 hours/ns, 414.163 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7335 | 1.7335 | 1.7335 | 0.0 | 71.80 Neigh | 0.14933 | 0.14933 | 0.14933 | 0.0 | 6.18 Comm | 0.035328 | 0.035328 | 0.035328 | 0.0 | 1.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38252 | 0.38252 | 0.38252 | 0.0 | 15.84 Other | | 0.1138 | | | 4.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19158 ave 19158 max 19158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19158 Ave neighs/atom = 4.7895 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.997423141817, Press = 222.648675141918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.408 | 6.408 | 6.408 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 142.35356 142.35356 -1.3281768 -1.3281768 277.96207 277.96207 2943802.9 2943802.9 53.368564 53.368564 19000 135.19509 135.19509 -1.2197038 -1.2197038 263.90367 263.90367 3462611.3 3462611.3 42.686205 42.686205 Loop time of 2.17784 on 1 procs for 1000 steps with 4000 atoms Performance: 39.672 ns/day, 0.605 hours/ns, 459.171 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5239 | 1.5239 | 1.5239 | 0.0 | 69.97 Neigh | 0.10922 | 0.10922 | 0.10922 | 0.0 | 5.02 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51613 | 0.51613 | 0.51613 | 0.0 | 23.70 Other | | 0.01373 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1578 ave 1578 max 1578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16188 ave 16188 max 16188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16188 Ave neighs/atom = 4.047 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.898761489898, Press = 210.273505092427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 135.19509 135.19509 -1.2197038 -1.2197038 263.90367 263.90367 3462611.3 3462611.3 42.686205 42.686205 20000 138.83074 138.83074 -1.0118589 -1.0118589 270.535 270.535 4069416.9 4069416.9 37.085097 37.085097 Loop time of 2.18868 on 1 procs for 1000 steps with 4000 atoms Performance: 39.476 ns/day, 0.608 hours/ns, 456.896 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5931 | 1.5931 | 1.5931 | 0.0 | 72.79 Neigh | 0.19344 | 0.19344 | 0.19344 | 0.0 | 8.84 Comm | 0.05446 | 0.05446 | 0.05446 | 0.0 | 2.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31412 | 0.31412 | 0.31412 | 0.0 | 14.35 Other | | 0.03357 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1467 ave 1467 max 1467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13804 ave 13804 max 13804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13804 Ave neighs/atom = 3.451 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.817671158076, Press = 199.053584490209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.457 | 6.457 | 6.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 138.83074 138.83074 -1.0118589 -1.0118589 270.535 270.535 4069416.9 4069416.9 37.085097 37.085097 21000 140.13861 140.13861 -0.86365028 -0.86365028 272.77844 272.77844 4779327.7 4779327.7 31.822312 31.822312 Loop time of 2.21509 on 1 procs for 1000 steps with 4000 atoms Performance: 39.005 ns/day, 0.615 hours/ns, 451.450 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4683 | 1.4683 | 1.4683 | 0.0 | 66.29 Neigh | 0.20575 | 0.20575 | 0.20575 | 0.0 | 9.29 Comm | 0.15372 | 0.15372 | 0.15372 | 0.0 | 6.94 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37399 | 0.37399 | 0.37399 | 0.0 | 16.88 Other | | 0.0133 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1383 ave 1383 max 1383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11636 ave 11636 max 11636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11636 Ave neighs/atom = 2.909 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.805391706462, Press = 188.841456749133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.493 | 6.493 | 6.493 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 140.13861 140.13861 -0.86365028 -0.86365028 272.77844 272.77844 4779327.7 4779327.7 31.822312 31.822312 22000 140.03252 140.03252 -0.62008078 -0.62008078 272.102 272.102 5615430.3 5615430.3 27.191905 27.191905 Loop time of 1.78438 on 1 procs for 1000 steps with 4000 atoms Performance: 48.420 ns/day, 0.496 hours/ns, 560.420 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1834 | 1.1834 | 1.1834 | 0.0 | 66.32 Neigh | 0.085903 | 0.085903 | 0.085903 | 0.0 | 4.81 Comm | 0.033557 | 0.033557 | 0.033557 | 0.0 | 1.88 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46785 | 0.46785 | 0.46785 | 0.0 | 26.22 Other | | 0.01363 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1335 ave 1335 max 1335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9976 ave 9976 max 9976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9976 Ave neighs/atom = 2.494 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.846153595401, Press = 179.53234027484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.534 | 6.534 | 6.534 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 140.03252 140.03252 -0.62008078 -0.62008078 272.102 272.102 5615430.3 5615430.3 27.191905 27.191905 23000 142.20453 142.20453 -0.48001527 -0.48001527 276.03293 276.03293 6591608.8 6591608.8 23.472097 23.472097 Loop time of 1.84436 on 1 procs for 1000 steps with 4000 atoms Performance: 46.846 ns/day, 0.512 hours/ns, 542.193 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.276 | 1.276 | 1.276 | 0.0 | 69.18 Neigh | 0.14826 | 0.14826 | 0.14826 | 0.0 | 8.04 Comm | 0.033157 | 0.033157 | 0.033157 | 0.0 | 1.80 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3739 | 0.3739 | 0.3739 | 0.0 | 20.27 Other | | 0.01305 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8448 ave 8448 max 8448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8448 Ave neighs/atom = 2.112 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.862349553338, Press = 171.001530581227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.578 | 6.578 | 6.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 142.20453 142.20453 -0.48001527 -0.48001527 276.03293 276.03293 6591608.8 6591608.8 23.472097 23.472097 24000 138.19205 138.19205 -0.50441213 -0.50441213 268.31771 268.31771 7733295.8 7733295.8 19.340346 19.340346 Loop time of 1.55195 on 1 procs for 1000 steps with 4000 atoms Performance: 55.672 ns/day, 0.431 hours/ns, 644.351 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 67.04 Neigh | 0.17124 | 0.17124 | 0.17124 | 0.0 | 11.03 Comm | 0.012373 | 0.012373 | 0.012373 | 0.0 | 0.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29471 | 0.29471 | 0.29471 | 0.0 | 18.99 Other | | 0.03314 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1212 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7312 ave 7312 max 7312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7312 Ave neighs/atom = 1.828 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.864907031927, Press = 163.165305828586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.626 | 6.626 | 6.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 138.19205 138.19205 -0.50441213 -0.50441213 268.31771 268.31771 7733295.8 7733295.8 19.340346 19.340346 25000 138.62721 138.62721 -0.27752639 -0.27752639 268.72064 268.72064 9062040.3 9062040.3 16.639943 16.639943 Loop time of 1.39851 on 1 procs for 1000 steps with 4000 atoms Performance: 61.780 ns/day, 0.388 hours/ns, 715.047 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94045 | 0.94045 | 0.94045 | 0.0 | 67.25 Neigh | 0.058688 | 0.058688 | 0.058688 | 0.0 | 4.20 Comm | 0.031721 | 0.031721 | 0.031721 | 0.0 | 2.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33429 | 0.33429 | 0.33429 | 0.0 | 23.90 Other | | 0.03333 | | | 2.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1149 ave 1149 max 1149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6084 ave 6084 max 6084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6084 Ave neighs/atom = 1.521 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.792316066734, Press = 155.946649059174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.707 | 6.707 | 6.707 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 138.62721 138.62721 -0.27752639 -0.27752639 268.72064 268.72064 9062040.3 9062040.3 16.639943 16.639943 26000 140.88952 140.88952 -0.27789425 -0.27789425 273.09793 273.09793 10622571 10622571 14.35279 14.35279 Loop time of 1.48995 on 1 procs for 1000 steps with 4000 atoms Performance: 57.989 ns/day, 0.414 hours/ns, 671.164 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92861 | 0.92861 | 0.92861 | 0.0 | 62.33 Neigh | 0.080023 | 0.080023 | 0.080023 | 0.0 | 5.37 Comm | 0.051631 | 0.051631 | 0.051631 | 0.0 | 3.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33636 | 0.33636 | 0.33636 | 0.0 | 22.58 Other | | 0.09329 | | | 6.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1089 ave 1089 max 1089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5422 Ave neighs/atom = 1.3555 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.793880348678, Press = 149.290670331314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.767 | 6.767 | 6.767 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 140.88952 140.88952 -0.27789425 -0.27789425 273.09793 273.09793 10622571 10622571 14.35279 14.35279 27000 140.82095 140.82095 -0.30525668 -0.30525668 273.01822 273.01822 12444717 12444717 12.201262 12.201262 Loop time of 1.40915 on 1 procs for 1000 steps with 4000 atoms Performance: 61.314 ns/day, 0.391 hours/ns, 709.650 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86631 | 0.86631 | 0.86631 | 0.0 | 61.48 Neigh | 0.11995 | 0.11995 | 0.11995 | 0.0 | 8.51 Comm | 0.011439 | 0.011439 | 0.011439 | 0.0 | 0.81 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.35847 | 0.35847 | 0.35847 | 0.0 | 25.44 Other | | 0.05292 | | | 3.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1084 ave 1084 max 1084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4516 ave 4516 max 4516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4516 Ave neighs/atom = 1.129 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.804546866562, Press = 143.131717306542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.865 | 6.865 | 6.865 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 140.82095 140.82095 -0.30525668 -0.30525668 273.01822 273.01822 12444717 12444717 12.201262 12.201262 28000 143.3572 143.3572 -0.27310168 -0.27310168 277.86256 277.86256 14577570 14577570 10.587568 10.587568 Loop time of 1.49928 on 1 procs for 1000 steps with 4000 atoms Performance: 57.628 ns/day, 0.416 hours/ns, 666.988 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85106 | 0.85106 | 0.85106 | 0.0 | 56.76 Neigh | 0.12131 | 0.12131 | 0.12131 | 0.0 | 8.09 Comm | 0.03095 | 0.03095 | 0.03095 | 0.0 | 2.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.46317 | 0.46317 | 0.46317 | 0.0 | 30.89 Other | | 0.03276 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3896 ave 3896 max 3896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3896 Ave neighs/atom = 0.974 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.817430844919, Press = 137.423424118746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 143.3572 143.3572 -0.27310168 -0.27310168 277.86256 277.86256 14577570 14577570 10.587568 10.587568 29000 141.34402 141.34402 -0.26167717 -0.26167717 273.94582 273.94582 17073497 17073497 8.8930121 8.8930121 Loop time of 1.38106 on 1 procs for 1000 steps with 4000 atoms Performance: 62.561 ns/day, 0.384 hours/ns, 724.081 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80704 | 0.80704 | 0.80704 | 0.0 | 58.44 Neigh | 0.17227 | 0.17227 | 0.17227 | 0.0 | 12.47 Comm | 0.011004 | 0.011004 | 0.011004 | 0.0 | 0.80 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36172 | 0.36172 | 0.36172 | 0.0 | 26.19 Other | | 0.029 | | | 2.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 968 ave 968 max 968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3276 ave 3276 max 3276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3276 Ave neighs/atom = 0.819 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.841193965093, Press = 132.120809697892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 141.34402 141.34402 -0.26167717 -0.26167717 273.94582 273.94582 17073497 17073497 8.8930121 8.8930121 30000 139.11399 139.11399 -0.19453314 -0.19453314 269.50178 269.50178 19967571 19967571 7.4768485 7.4768485 Loop time of 1.2046 on 1 procs for 1000 steps with 4000 atoms Performance: 71.725 ns/day, 0.335 hours/ns, 830.154 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81608 | 0.81608 | 0.81608 | 0.0 | 67.75 Neigh | 0.094795 | 0.094795 | 0.094795 | 0.0 | 7.87 Comm | 0.010456 | 0.010456 | 0.010456 | 0.0 | 0.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25078 | 0.25078 | 0.25078 | 0.0 | 20.82 Other | | 0.03245 | | | 2.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 913 ave 913 max 913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2760 ave 2760 max 2760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2760 Ave neighs/atom = 0.69 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.774647681378, Press = 127.181550305408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.184 | 7.184 | 7.184 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 139.11399 139.11399 -0.19453314 -0.19453314 269.50178 269.50178 19967571 19967571 7.4768485 7.4768485 31000 141.01657 141.01657 -0.0264328 -0.0264328 272.85725 272.85725 23360785 23360785 6.514325 6.514325 Loop time of 1.26373 on 1 procs for 1000 steps with 4000 atoms Performance: 68.369 ns/day, 0.351 hours/ns, 791.309 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63944 | 0.63944 | 0.63944 | 0.0 | 50.60 Neigh | 0.10582 | 0.10582 | 0.10582 | 0.0 | 8.37 Comm | 0.045843 | 0.045843 | 0.045843 | 0.0 | 3.63 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.38453 | 0.38453 | 0.38453 | 0.0 | 30.43 Other | | 0.08803 | | | 6.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 861 ave 861 max 861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2438 ave 2438 max 2438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2438 Ave neighs/atom = 0.6095 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.760286348319, Press = 122.57674666206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.327 | 7.327 | 7.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 141.01657 141.01657 -0.0264328 -0.0264328 272.85725 272.85725 23360785 23360785 6.514325 6.514325 32000 140.73052 140.73052 -0.18335161 -0.18335161 272.60743 272.60743 27334136 27334136 5.5125716 5.5125716 Loop time of 1.17841 on 1 procs for 1000 steps with 4000 atoms Performance: 73.319 ns/day, 0.327 hours/ns, 848.604 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68663 | 0.68663 | 0.68663 | 0.0 | 58.27 Neigh | 0.068435 | 0.068435 | 0.068435 | 0.0 | 5.81 Comm | 0.0094726 | 0.0094726 | 0.0094726 | 0.0 | 0.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40182 | 0.40182 | 0.40182 | 0.0 | 34.10 Other | | 0.01201 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2040 ave 2040 max 2040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2040 Ave neighs/atom = 0.51 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.777094791862, Press = 118.274898998541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.484 | 7.484 | 7.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 140.73052 140.73052 -0.18335161 -0.18335161 272.60743 272.60743 27334136 27334136 5.5125716 5.5125716 33000 141.07886 141.07886 -0.12132849 -0.12132849 273.16133 273.16133 31957434 31957434 4.7319351 4.7319351 Loop time of 1.06466 on 1 procs for 1000 steps with 4000 atoms Performance: 81.153 ns/day, 0.296 hours/ns, 939.265 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54399 | 0.54399 | 0.54399 | 0.0 | 51.10 Neigh | 0.086797 | 0.086797 | 0.086797 | 0.0 | 8.15 Comm | 0.049453 | 0.049453 | 0.049453 | 0.0 | 4.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3726 | 0.3726 | 0.3726 | 0.0 | 35.00 Other | | 0.0118 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1770 ave 1770 max 1770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1770 Ave neighs/atom = 0.4425 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.752920553682, Press = 114.247328905535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.714 | 7.714 | 7.714 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 141.07886 141.07886 -0.12132849 -0.12132849 273.16133 273.16133 31957434 31957434 4.7319351 4.7319351 34000 142.91616 142.91616 -0.12297033 -0.12297033 276.71889 276.71889 37360683 37360683 4.0998693 4.0998693 Loop time of 1.10159 on 1 procs for 1000 steps with 4000 atoms Performance: 78.432 ns/day, 0.306 hours/ns, 907.781 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52742 | 0.52742 | 0.52742 | 0.0 | 47.88 Neigh | 0.11675 | 0.11675 | 0.11675 | 0.0 | 10.60 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 1.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39552 | 0.39552 | 0.39552 | 0.0 | 35.90 Other | | 0.04853 | | | 4.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 715 ave 715 max 715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1552 Ave neighs/atom = 0.388 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.758994585054, Press = 110.471604053008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.905 | 7.905 | 7.905 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 142.91616 142.91616 -0.12297033 -0.12297033 276.71889 276.71889 37360683 37360683 4.0998693 4.0998693 35000 138.81482 138.81482 -0.11129259 -0.11129259 268.76199 268.76199 43676135 43676135 3.4019779 3.4019779 Loop time of 1.44532 on 1 procs for 1000 steps with 4000 atoms Performance: 59.779 ns/day, 0.401 hours/ns, 691.886 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70941 | 0.70941 | 0.70941 | 0.0 | 49.08 Neigh | 0.20179 | 0.20179 | 0.20179 | 0.0 | 13.96 Comm | 0.0092337 | 0.0092337 | 0.0092337 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49326 | 0.49326 | 0.49326 | 0.0 | 34.13 Other | | 0.0316 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 691 ave 691 max 691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1314 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1314 Ave neighs/atom = 0.3285 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.770668375029, Press = 106.925864955916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.258 | 8.258 | 8.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 138.81482 138.81482 -0.11129259 -0.11129259 268.76199 268.76199 43676135 43676135 3.4019779 3.4019779 36000 140.24204 140.24204 -0.08772102 -0.08772102 271.47743 271.47743 51046169 51046169 2.9395668 2.9395668 Loop time of 1.40415 on 1 procs for 1000 steps with 4000 atoms Performance: 61.532 ns/day, 0.390 hours/ns, 712.174 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68693 | 0.68693 | 0.68693 | 0.0 | 48.92 Neigh | 0.18438 | 0.18438 | 0.18438 | 0.0 | 13.13 Comm | 0.028857 | 0.028857 | 0.028857 | 0.0 | 2.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49174 | 0.49174 | 0.49174 | 0.0 | 35.02 Other | | 0.01222 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 641 ave 641 max 641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1056 Ave neighs/atom = 0.264 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.797618127784, Press = 103.590806999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.491 | 8.491 | 8.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 140.24204 140.24204 -0.08772102 -0.08772102 271.47743 271.47743 51046169 51046169 2.9395668 2.9395668 37000 139.71125 139.71125 -0.059173168 -0.059173168 270.39537 270.39537 59635916 59635916 2.5100687 2.5100687 Loop time of 1.0173 on 1 procs for 1000 steps with 4000 atoms Performance: 84.930 ns/day, 0.283 hours/ns, 982.991 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44106 | 0.44106 | 0.44106 | 0.0 | 43.36 Neigh | 0.20781 | 0.20781 | 0.20781 | 0.0 | 20.43 Comm | 0.028378 | 0.028378 | 0.028378 | 0.0 | 2.79 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30896 | 0.30896 | 0.30896 | 0.0 | 30.37 Other | | 0.03105 | | | 3.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890 Ave neighs/atom = 0.2225 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.80131556471, Press = 100.44900718283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.83 | 8.83 | 8.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 139.71125 139.71125 -0.059173168 -0.059173168 270.39537 270.39537 59635916 59635916 2.5100687 2.5100687 38000 141.96576 141.96576 -0.017598582 -0.017598582 274.67644 274.67644 69665804 69665804 2.183446 2.183446 Loop time of 1.06703 on 1 procs for 1000 steps with 4000 atoms Performance: 80.972 ns/day, 0.296 hours/ns, 937.181 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52018 | 0.52018 | 0.52018 | 0.0 | 48.75 Neigh | 0.18852 | 0.18852 | 0.18852 | 0.0 | 17.67 Comm | 0.028902 | 0.028902 | 0.028902 | 0.0 | 2.71 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31779 | 0.31779 | 0.31779 | 0.0 | 29.78 Other | | 0.0116 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 597 ave 597 max 597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800 Ave neighs/atom = 0.2 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.832931096077, Press = 97.485267375525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.299 | 9.299 | 9.299 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 141.96576 141.96576 -0.017598582 -0.017598582 274.67644 274.67644 69665804 69665804 2.183446 2.183446 39000 141.76146 141.76146 -0.015199814 -0.015199814 274.27655 274.27655 81353840 81353840 1.8647322 1.8647322 Loop time of 0.995992 on 1 procs for 1000 steps with 4000 atoms Performance: 86.748 ns/day, 0.277 hours/ns, 1004.024 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44588 | 0.44588 | 0.44588 | 0.0 | 44.77 Neigh | 0.15898 | 0.15898 | 0.15898 | 0.0 | 15.96 Comm | 0.028196 | 0.028196 | 0.028196 | 0.0 | 2.83 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35174 | 0.35174 | 0.35174 | 0.0 | 35.32 Other | | 0.01116 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 547 ave 547 max 547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662 Ave neighs/atom = 0.1655 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 81353839.5451137 A^3 has become larger than 76444018.2483146 A^3. Aborting calculation. Total wall time: 0:02:59