# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.040926471352577*${_u_distance} variable latticeconst_converted equal 4.040926471352577*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04092647135258 Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.4093 40.4093 40.4093) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0405021 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65984.6388884719 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65984.6388884719/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65984.6388884719/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65984.6388884719/(1*1*${_u_distance}) variable V0_metal equal 65984.6388884719/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65984.6388884719*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65984.6388884719 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15458.724 -15458.724 -15620.595 -15620.595 313.15 313.15 65984.639 65984.639 2620.2556 2620.2556 1000 -15286.599 -15286.599 -15459.413 -15459.413 334.31954 334.31954 67260.765 67260.765 1115.542 1115.542 Loop time of 72.4817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.192 ns/day, 20.134 hours/ns, 13.797 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.684 | 71.684 | 71.684 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2326 | 0.2326 | 0.2326 | 0.0 | 0.32 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.48381 | 0.48381 | 0.48381 | 0.0 | 0.67 Other | | 0.08151 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 Neighbor list builds = 0 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15286.599 -15286.599 -15459.413 -15459.413 334.31954 334.31954 67260.765 67260.765 1115.542 1115.542 2000 -15299.031 -15299.031 -15459.666 -15459.666 310.76006 310.76006 67311.072 67311.072 202.83373 202.83373 Loop time of 81.9877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.774 hours/ns, 12.197 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.226 | 81.226 | 81.226 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23368 | 0.23368 | 0.23368 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.5065 | 0.5065 | 0.5065 | 0.0 | 0.62 Other | | 0.02152 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8289 ave 8289 max 8289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954958 ave 954958 max 954958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954958 Ave neighs/atom = 238.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15299.031 -15299.031 -15459.666 -15459.666 310.76006 310.76006 67311.072 67311.072 202.83373 202.83373 3000 -15296.375 -15296.375 -15457.898 -15457.898 312.4779 312.4779 67348.657 67348.657 -140.07363 -140.07363 Loop time of 86.3525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.987 hours/ns, 11.580 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.671 | 85.671 | 85.671 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18278 | 0.18278 | 0.18278 | 0.0 | 0.21 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.47724 | 0.47724 | 0.47724 | 0.0 | 0.55 Other | | 0.02181 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8321 ave 8321 max 8321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954254 ave 954254 max 954254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954254 Ave neighs/atom = 238.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15296.375 -15296.375 -15457.898 -15457.898 312.4779 312.4779 67348.657 67348.657 -140.07363 -140.07363 4000 -15296.129 -15296.129 -15457.101 -15457.101 311.41033 311.41033 67356.865 67356.865 -135.19163 -135.19163 Loop time of 86.5063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.030 hours/ns, 11.560 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.558 | 85.558 | 85.558 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29504 | 0.29504 | 0.29504 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.60148 | 0.60148 | 0.60148 | 0.0 | 0.70 Other | | 0.05183 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8324 ave 8324 max 8324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953904 ave 953904 max 953904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953904 Ave neighs/atom = 238.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15296.129 -15296.129 -15457.101 -15457.101 311.41033 311.41033 67356.865 67356.865 -135.19163 -135.19163 5000 -15298.012 -15298.012 -15459.051 -15459.051 311.54077 311.54077 67326.872 67326.872 151.17116 151.17116 Loop time of 86.8294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.119 hours/ns, 11.517 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.007 | 86.007 | 86.007 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12391 | 0.12391 | 0.12391 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.67698 | 0.67698 | 0.67698 | 0.0 | 0.78 Other | | 0.02175 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8322 ave 8322 max 8322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953732 ave 953732 max 953732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953732 Ave neighs/atom = 238.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.632452692807, Press = -208.466702976023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15298.012 -15298.012 -15459.051 -15459.051 311.54077 311.54077 67326.872 67326.872 151.17116 151.17116 6000 -15294.834 -15294.834 -15456.367 -15456.367 312.49633 312.49633 67375.212 67375.212 -249.37456 -249.37456 Loop time of 80.8129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.448 hours/ns, 12.374 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.006 | 80.006 | 80.006 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083531 | 0.083531 | 0.083531 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.67166 | 0.67166 | 0.67166 | 0.0 | 0.83 Other | | 0.05209 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8311 ave 8311 max 8311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954364 ave 954364 max 954364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954364 Ave neighs/atom = 238.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.773860169518, Press = -12.3335508258984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15294.834 -15294.834 -15456.367 -15456.367 312.49633 312.49633 67375.212 67375.212 -249.37456 -249.37456 7000 -15298.865 -15298.865 -15459.742 -15459.742 311.22724 311.22724 67342.703 67342.703 -100.05481 -100.05481 Loop time of 76.9128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.365 hours/ns, 13.002 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.089 | 76.089 | 76.089 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10457 | 0.10457 | 0.10457 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.67723 | 0.67723 | 0.67723 | 0.0 | 0.88 Other | | 0.04183 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953392 ave 953392 max 953392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953392 Ave neighs/atom = 238.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.112856898912, Press = -8.96500028642548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15298.865 -15298.865 -15459.742 -15459.742 311.22724 311.22724 67342.703 67342.703 -100.05481 -100.05481 8000 -15295.201 -15295.201 -15455.272 -15455.272 309.66876 309.66876 67382.775 67382.775 -348.0954 -348.0954 Loop time of 75.0195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.839 hours/ns, 13.330 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.312 | 74.312 | 74.312 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11437 | 0.11437 | 0.11437 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5512 | 0.5512 | 0.5512 | 0.0 | 0.73 Other | | 0.04181 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8307 ave 8307 max 8307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953678 ave 953678 max 953678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953678 Ave neighs/atom = 238.419 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.152513466226, Press = -14.0564398040657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15295.201 -15295.201 -15455.272 -15455.272 309.66876 309.66876 67382.775 67382.775 -348.0954 -348.0954 9000 -15297.551 -15297.551 -15459.009 -15459.009 312.35201 312.35201 67415.933 67415.933 -1023.7683 -1023.7683 Loop time of 75.1531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.876 hours/ns, 13.306 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.547 | 74.547 | 74.547 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15346 | 0.15346 | 0.15346 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39096 | 0.39096 | 0.39096 | 0.0 | 0.52 Other | | 0.06171 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8278 ave 8278 max 8278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953426 ave 953426 max 953426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953426 Ave neighs/atom = 238.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.339819036962, Press = -11.6510733066939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15297.551 -15297.551 -15459.009 -15459.009 312.35201 312.35201 67415.933 67415.933 -1023.7683 -1023.7683 10000 -15299.234 -15299.234 -15458.879 -15458.879 308.84432 308.84432 67442.954 67442.954 -1463.2205 -1463.2205 Loop time of 70.5452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.225 ns/day, 19.596 hours/ns, 14.175 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.847 | 69.847 | 69.847 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15419 | 0.15419 | 0.15419 | 0.0 | 0.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.46222 | 0.46222 | 0.46222 | 0.0 | 0.66 Other | | 0.08213 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8266 ave 8266 max 8266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952524 ave 952524 max 952524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952524 Ave neighs/atom = 238.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.52699779986, Press = -10.431190453341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15299.234 -15299.234 -15458.879 -15458.879 308.84432 308.84432 67442.954 67442.954 -1463.2205 -1463.2205 11000 -15296.388 -15296.388 -15460.078 -15460.078 316.66955 316.66955 67405.485 67405.485 -973.74274 -973.74274 Loop time of 76.7146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.126 ns/day, 21.310 hours/ns, 13.035 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.805 | 75.805 | 75.805 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2244 | 0.2244 | 0.2244 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5729 | 0.5729 | 0.5729 | 0.0 | 0.75 Other | | 0.1122 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8301 ave 8301 max 8301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952408 ave 952408 max 952408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952408 Ave neighs/atom = 238.102 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.178339510635, Press = -3.37933158047049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15296.388 -15296.388 -15460.078 -15460.078 316.66955 316.66955 67405.485 67405.485 -973.74274 -973.74274 12000 -15297.412 -15297.412 -15458.393 -15458.393 311.42978 311.42978 67338.771 67338.771 -46.729905 -46.729905 Loop time of 75.8669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.139 ns/day, 21.074 hours/ns, 13.181 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.02 | 75.02 | 75.02 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23406 | 0.23406 | 0.23406 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55078 | 0.55078 | 0.55078 | 0.0 | 0.73 Other | | 0.06168 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8279 ave 8279 max 8279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952870 ave 952870 max 952870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952870 Ave neighs/atom = 238.218 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.26626809673, Press = -0.765581254393406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15297.412 -15297.412 -15458.393 -15458.393 311.42978 311.42978 67338.771 67338.771 -46.729905 -46.729905 13000 -15294.058 -15294.058 -15454.978 -15454.978 311.31251 311.31251 67373.916 67373.916 -141.78376 -141.78376 Loop time of 73.65 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.458 hours/ns, 13.578 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.849 | 72.849 | 72.849 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21509 | 0.21509 | 0.21509 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52443 | 0.52443 | 0.52443 | 0.0 | 0.71 Other | | 0.06196 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8322 ave 8322 max 8322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953964 ave 953964 max 953964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953964 Ave neighs/atom = 238.491 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.132995234643, Press = 1.03135307280244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15294.058 -15294.058 -15454.978 -15454.978 311.31251 311.31251 67373.916 67373.916 -141.78376 -141.78376 14000 -15298.933 -15298.933 -15461.137 -15461.137 313.79356 313.79356 67354.396 67354.396 -422.04378 -422.04378 Loop time of 65.0919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.081 hours/ns, 15.363 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.492 | 64.492 | 64.492 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10403 | 0.10403 | 0.10403 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43317 | 0.43317 | 0.43317 | 0.0 | 0.67 Other | | 0.06231 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8280 ave 8280 max 8280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953458 ave 953458 max 953458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953458 Ave neighs/atom = 238.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.183968765311, Press = 2.00324556320857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15298.933 -15298.933 -15461.137 -15461.137 313.79356 313.79356 67354.396 67354.396 -422.04378 -422.04378 15000 -15292.888 -15292.888 -15455.083 -15455.083 313.77639 313.77639 67371.791 67371.791 -169.84866 -169.84866 Loop time of 60.577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.827 hours/ns, 16.508 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.927 | 59.927 | 59.927 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13511 | 0.13511 | 0.13511 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45215 | 0.45215 | 0.45215 | 0.0 | 0.75 Other | | 0.06227 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8292 ave 8292 max 8292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953768 ave 953768 max 953768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953768 Ave neighs/atom = 238.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.307222581903, Press = 4.81738806765413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15292.888 -15292.888 -15455.083 -15455.083 313.77639 313.77639 67371.791 67371.791 -169.84866 -169.84866 16000 -15296.397 -15296.397 -15458.999 -15458.999 314.56366 314.56366 67318.703 67318.703 232.97659 232.97659 Loop time of 58.7889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.330 hours/ns, 17.010 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.278 | 58.278 | 58.278 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094236 | 0.094236 | 0.094236 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37425 | 0.37425 | 0.37425 | 0.0 | 0.64 Other | | 0.04197 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8322 ave 8322 max 8322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953454 ave 953454 max 953454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953454 Ave neighs/atom = 238.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.394780901139, Press = 1.76793197729907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15296.397 -15296.397 -15458.999 -15458.999 314.56366 314.56366 67318.703 67318.703 232.97659 232.97659 17000 -15296.118 -15296.118 -15458.11 -15458.11 313.38382 313.38382 67290.231 67290.231 603.26303 603.26303 Loop time of 54.6071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.169 hours/ns, 18.313 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.169 | 54.169 | 54.169 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12416 | 0.12416 | 0.12416 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29228 | 0.29228 | 0.29228 | 0.0 | 0.54 Other | | 0.02204 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8310 ave 8310 max 8310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954374 ave 954374 max 954374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954374 Ave neighs/atom = 238.594 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.433273305387, Press = -1.32257783317224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15296.118 -15296.118 -15458.11 -15458.11 313.38382 313.38382 67290.231 67290.231 603.26303 603.26303 18000 -15299.384 -15299.384 -15457.838 -15457.838 306.54073 306.54073 67311.746 67311.746 353.20422 353.20422 Loop time of 50.6594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.072 hours/ns, 19.740 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.155 | 50.155 | 50.155 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11431 | 0.11431 | 0.11431 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31523 | 0.31523 | 0.31523 | 0.0 | 0.62 Other | | 0.07471 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8315 ave 8315 max 8315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954760 ave 954760 max 954760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954760 Ave neighs/atom = 238.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.298251129855, Press = -1.40756405209663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15299.384 -15299.384 -15457.838 -15457.838 306.54073 306.54073 67311.746 67311.746 353.20422 353.20422 19000 -15296.533 -15296.533 -15462.151 -15462.151 320.39986 320.39986 67364.873 67364.873 -588.85983 -588.85983 Loop time of 49.8831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.856 hours/ns, 20.047 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.347 | 49.347 | 49.347 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093715 | 0.093715 | 0.093715 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38043 | 0.38043 | 0.38043 | 0.0 | 0.76 Other | | 0.06191 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8318 ave 8318 max 8318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954458 ave 954458 max 954458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954458 Ave neighs/atom = 238.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.24215294571, Press = -3.00304143656049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15296.533 -15296.533 -15462.151 -15462.151 320.39986 320.39986 67364.873 67364.873 -588.85983 -588.85983 20000 -15296.456 -15296.456 -15454.503 -15454.503 305.75288 305.75288 67368.406 67368.406 -38.350854 -38.350854 Loop time of 52.3994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.555 hours/ns, 19.084 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.96 | 51.96 | 51.96 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11429 | 0.11429 | 0.11429 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30265 | 0.30265 | 0.30265 | 0.0 | 0.58 Other | | 0.02213 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8283 ave 8283 max 8283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953754 ave 953754 max 953754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953754 Ave neighs/atom = 238.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.078746213865, Press = -1.70804356168673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15296.456 -15296.456 -15454.503 -15454.503 305.75288 305.75288 67368.406 67368.406 -38.350854 -38.350854 21000 -15301.229 -15301.229 -15457.908 -15457.908 303.10669 303.10669 67396.445 67396.445 -634.54525 -634.54525 Loop time of 54.7113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.198 hours/ns, 18.278 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.245 | 54.245 | 54.245 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11385 | 0.11385 | 0.11385 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23054 | 0.23054 | 0.23054 | 0.0 | 0.42 Other | | 0.122 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8318 ave 8318 max 8318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953468 ave 953468 max 953468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953468 Ave neighs/atom = 238.367 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.034794800866, Press = -2.32386699308191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15301.229 -15301.229 -15457.908 -15457.908 303.10669 303.10669 67396.445 67396.445 -634.54525 -634.54525 22000 -15292.537 -15292.537 -15456.01 -15456.01 316.24899 316.24899 67447.545 67447.545 -1106.649 -1106.649 Loop time of 55.6274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.452 hours/ns, 17.977 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.965 | 54.965 | 54.965 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22363 | 0.22363 | 0.22363 | 0.0 | 0.40 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.41692 | 0.41692 | 0.41692 | 0.0 | 0.75 Other | | 0.02176 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8288 ave 8288 max 8288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953280 ave 953280 max 953280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953280 Ave neighs/atom = 238.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.017254263127, Press = -2.59970866454727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15292.537 -15292.537 -15456.01 -15456.01 316.24899 316.24899 67447.545 67447.545 -1106.649 -1106.649 23000 -15298.383 -15298.383 -15457.722 -15457.722 308.25213 308.25213 67396.443 67396.443 -629.56693 -629.56693 Loop time of 54.1964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.055 hours/ns, 18.451 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.701 | 53.701 | 53.701 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11413 | 0.11413 | 0.11413 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31909 | 0.31909 | 0.31909 | 0.0 | 0.59 Other | | 0.06196 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8291 ave 8291 max 8291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952490 ave 952490 max 952490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952490 Ave neighs/atom = 238.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.084602855665, Press = -1.28778319900065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15298.383 -15298.383 -15457.722 -15457.722 308.25213 308.25213 67396.443 67396.443 -629.56693 -629.56693 24000 -15293.72 -15293.72 -15455.55 -15455.55 313.07236 313.07236 67413.368 67413.368 -727.55494 -727.55494 Loop time of 54.8745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.243 hours/ns, 18.223 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.417 | 54.417 | 54.417 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093913 | 0.093913 | 0.093913 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34188 | 0.34188 | 0.34188 | 0.0 | 0.62 Other | | 0.02198 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8305 ave 8305 max 8305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953102 ave 953102 max 953102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953102 Ave neighs/atom = 238.275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.154735174696, Press = -0.444269785706214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15293.72 -15293.72 -15455.55 -15455.55 313.07236 313.07236 67413.368 67413.368 -727.55494 -727.55494 25000 -15296.781 -15296.781 -15457.605 -15457.605 311.12549 311.12549 67358.299 67358.299 -195.51131 -195.51131 Loop time of 56.0296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.564 hours/ns, 17.848 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.491 | 55.491 | 55.491 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16445 | 0.16445 | 0.16445 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35242 | 0.35242 | 0.35242 | 0.0 | 0.63 Other | | 0.02213 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8290 ave 8290 max 8290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952854 ave 952854 max 952854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952854 Ave neighs/atom = 238.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.12603252581, Press = -0.225755877440599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15296.781 -15296.781 -15457.605 -15457.605 311.12549 311.12549 67358.299 67358.299 -195.51131 -195.51131 26000 -15293.311 -15293.311 -15456.834 -15456.834 316.34766 316.34766 67368.687 67368.687 -191.06098 -191.06098 Loop time of 56.7454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.763 hours/ns, 17.623 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.2 | 56.2 | 56.2 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074139 | 0.074139 | 0.074139 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42939 | 0.42939 | 0.42939 | 0.0 | 0.76 Other | | 0.04193 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8296 ave 8296 max 8296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953534 ave 953534 max 953534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953534 Ave neighs/atom = 238.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234377522492, Press = -0.986536827584365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15293.311 -15293.311 -15456.834 -15456.834 316.34766 316.34766 67368.687 67368.687 -191.06098 -191.06098 27000 -15295.603 -15295.603 -15460.431 -15460.431 318.8708 318.8708 67336.238 67336.238 -146.47981 -146.47981 Loop time of 63.232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.564 hours/ns, 15.815 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.662 | 62.662 | 62.662 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13462 | 0.13462 | 0.13462 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41295 | 0.41295 | 0.41295 | 0.0 | 0.65 Other | | 0.0222 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8315 ave 8315 max 8315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953500 ave 953500 max 953500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953500 Ave neighs/atom = 238.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246871850278, Press = -1.1610912772638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15295.603 -15295.603 -15460.431 -15460.431 318.8708 318.8708 67336.238 67336.238 -146.47981 -146.47981 28000 -15296.018 -15296.018 -15459.708 -15459.708 316.66886 316.66886 67352.621 67352.621 -183.26781 -183.26781 Loop time of 61.0536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.959 hours/ns, 16.379 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.502 | 60.502 | 60.502 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12424 | 0.12424 | 0.12424 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4051 | 0.4051 | 0.4051 | 0.0 | 0.66 Other | | 0.0225 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8293 ave 8293 max 8293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954246 ave 954246 max 954246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954246 Ave neighs/atom = 238.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.346715057257, Press = -2.58589230640441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15296.018 -15296.018 -15459.708 -15459.708 316.66886 316.66886 67352.621 67352.621 -183.26781 -183.26781 29000 -15294.854 -15294.854 -15455.821 -15455.821 311.40113 311.40113 67381.575 67381.575 -358.25188 -358.25188 Loop time of 60.6158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.838 hours/ns, 16.497 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.976 | 59.976 | 59.976 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18465 | 0.18465 | 0.18465 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41324 | 0.41324 | 0.41324 | 0.0 | 0.68 Other | | 0.04224 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8309 ave 8309 max 8309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953906 ave 953906 max 953906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953906 Ave neighs/atom = 238.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.333315993801, Press = -2.4308260370448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15294.854 -15294.854 -15455.821 -15455.821 311.40113 311.40113 67381.575 67381.575 -358.25188 -358.25188 30000 -15299.024 -15299.024 -15458.967 -15458.967 309.41948 309.41948 67373.199 67373.199 -546.73471 -546.73471 Loop time of 59.2671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.463 hours/ns, 16.873 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.613 | 58.613 | 58.613 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13488 | 0.13488 | 0.13488 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49642 | 0.49642 | 0.49642 | 0.0 | 0.84 Other | | 0.02227 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8323 ave 8323 max 8323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953352 ave 953352 max 953352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953352 Ave neighs/atom = 238.338 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.321749347481, Press = -1.89213477590467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15299.024 -15299.024 -15458.967 -15458.967 309.41948 309.41948 67373.199 67373.199 -546.73471 -546.73471 31000 -15296.494 -15296.494 -15459.525 -15459.525 315.39356 315.39356 67378.429 67378.429 -609.41537 -609.41537 Loop time of 56.6208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.526 ns/day, 15.728 hours/ns, 17.661 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.103 | 56.103 | 56.103 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13372 | 0.13372 | 0.13372 | 0.0 | 0.24 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.34224 | 0.34224 | 0.34224 | 0.0 | 0.60 Other | | 0.04195 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953556 ave 953556 max 953556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953556 Ave neighs/atom = 238.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.34894319564, Press = -0.936711423158342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15296.494 -15296.494 -15459.525 -15459.525 315.39356 315.39356 67378.429 67378.429 -609.41537 -609.41537 32000 -15295.939 -15295.939 -15457.394 -15457.394 312.34657 312.34657 67368.754 67368.754 -309.10716 -309.10716 Loop time of 54.0346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.010 hours/ns, 18.507 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.545 | 53.545 | 53.545 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11484 | 0.11484 | 0.11484 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35307 | 0.35307 | 0.35307 | 0.0 | 0.65 Other | | 0.02205 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8314 ave 8314 max 8314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953334 ave 953334 max 953334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953334 Ave neighs/atom = 238.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.354830619432, Press = -0.875360685421719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15295.939 -15295.939 -15457.394 -15457.394 312.34657 312.34657 67368.754 67368.754 -309.10716 -309.10716 33000 -15297.105 -15297.105 -15457.137 -15457.137 309.59234 309.59234 67355.251 67355.251 -133.25049 -133.25049 Loop time of 55.1858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.329 hours/ns, 18.121 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.47 | 54.47 | 54.47 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20727 | 0.20727 | 0.20727 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40132 | 0.40132 | 0.40132 | 0.0 | 0.73 Other | | 0.1073 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8283 ave 8283 max 8283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953446 ave 953446 max 953446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953446 Ave neighs/atom = 238.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.370087356449, Press = 0.162359967205735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15297.105 -15297.105 -15457.137 -15457.137 309.59234 309.59234 67355.251 67355.251 -133.25049 -133.25049 34000 -15300.898 -15300.898 -15458.726 -15458.726 305.32894 305.32894 67339.676 67339.676 -48.178512 -48.178512 Loop time of 55.2685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.352 hours/ns, 18.093 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.726 | 54.726 | 54.726 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094488 | 0.094488 | 0.094488 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38618 | 0.38618 | 0.38618 | 0.0 | 0.70 Other | | 0.06192 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8296 ave 8296 max 8296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953690 ave 953690 max 953690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953690 Ave neighs/atom = 238.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.389321001369, Press = 0.192059140253909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15300.898 -15300.898 -15458.726 -15458.726 305.32894 305.32894 67339.676 67339.676 -48.178512 -48.178512 35000 -15294.854 -15294.854 -15457.276 -15457.276 314.21506 314.21506 67366.574 67366.574 -167.53004 -167.53004 Loop time of 53.4275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.841 hours/ns, 18.717 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.908 | 52.908 | 52.908 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074365 | 0.074365 | 0.074365 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38324 | 0.38324 | 0.38324 | 0.0 | 0.72 Other | | 0.06199 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8295 ave 8295 max 8295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953904 ave 953904 max 953904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953904 Ave neighs/atom = 238.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.394277782004, Press = 0.80089759816863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15294.854 -15294.854 -15457.276 -15457.276 314.21506 314.21506 67366.574 67366.574 -167.53004 -167.53004 36000 -15291.446 -15291.446 -15455.078 -15455.078 316.55726 316.55726 67369.683 67369.683 -34.654413 -34.654413 Loop time of 50.273 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.965 hours/ns, 19.891 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.808 | 49.808 | 49.808 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13439 | 0.13439 | 0.13439 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3088 | 0.3088 | 0.3088 | 0.0 | 0.61 Other | | 0.02204 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8312 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953394 ave 953394 max 953394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953394 Ave neighs/atom = 238.349 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.390172085683, Press = 0.896134273121246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15291.446 -15291.446 -15455.078 -15455.078 316.55726 316.55726 67369.683 67369.683 -34.654413 -34.654413 37000 -15297.674 -15297.674 -15456.557 -15456.557 307.37128 307.37128 67331.48 67331.48 155.41996 155.41996 Loop time of 60.0825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.690 hours/ns, 16.644 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.336 | 59.336 | 59.336 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12493 | 0.12493 | 0.12493 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49871 | 0.49871 | 0.49871 | 0.0 | 0.83 Other | | 0.1223 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8317 ave 8317 max 8317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953718 ave 953718 max 953718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953718 Ave neighs/atom = 238.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.434205009496, Press = 0.564493677039229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15297.674 -15297.674 -15456.557 -15456.557 307.37128 307.37128 67331.48 67331.48 155.41996 155.41996 38000 -15292.434 -15292.434 -15457.086 -15457.086 318.52894 318.52894 67336.865 67336.865 137.029 137.029 Loop time of 57.2251 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.896 hours/ns, 17.475 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.796 | 56.796 | 56.796 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074252 | 0.074252 | 0.074252 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33278 | 0.33278 | 0.33278 | 0.0 | 0.58 Other | | 0.02209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8304 ave 8304 max 8304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953996 ave 953996 max 953996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953996 Ave neighs/atom = 238.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.441412882503, Press = -0.437427197173951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15292.434 -15292.434 -15457.086 -15457.086 318.52894 318.52894 67336.865 67336.865 137.029 137.029 39000 -15297.525 -15297.525 -15459.735 -15459.735 313.80544 313.80544 67231.326 67231.326 1261.3824 1261.3824 Loop time of 55.4766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.410 hours/ns, 18.026 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.94 | 54.94 | 54.94 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.21 Output | 0.0073581 | 0.0073581 | 0.0073581 | 0.0 | 0.01 Modify | 0.37267 | 0.37267 | 0.37267 | 0.0 | 0.67 Other | | 0.04218 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8301 ave 8301 max 8301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954160 ave 954160 max 954160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954160 Ave neighs/atom = 238.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.44112357807, Press = -0.221965154486736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15297.525 -15297.525 -15459.735 -15459.735 313.80544 313.80544 67231.326 67231.326 1261.3824 1261.3824 40000 -15293.045 -15293.045 -15459.892 -15459.892 322.77794 322.77794 67251.497 67251.497 1104.0835 1104.0835 Loop time of 52.9472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.708 hours/ns, 18.887 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.477 | 52.477 | 52.477 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17535 | 0.17535 | 0.17535 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25257 | 0.25257 | 0.25257 | 0.0 | 0.48 Other | | 0.04216 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8345 ave 8345 max 8345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955458 ave 955458 max 955458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955458 Ave neighs/atom = 238.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.43664782363, Press = -1.11399461668559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15293.045 -15293.045 -15459.892 -15459.892 322.77794 322.77794 67251.497 67251.497 1104.0835 1104.0835 41000 -15297.372 -15297.372 -15460.633 -15460.633 315.84022 315.84022 67240.763 67240.763 1021.6804 1021.6804 Loop time of 49.5363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.744 ns/day, 13.760 hours/ns, 20.187 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.075 | 49.075 | 49.075 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075052 | 0.075052 | 0.075052 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34404 | 0.34404 | 0.34404 | 0.0 | 0.69 Other | | 0.04206 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8315 ave 8315 max 8315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955238 ave 955238 max 955238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955238 Ave neighs/atom = 238.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.492719455892, Press = -1.31117603437459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15297.372 -15297.372 -15460.633 -15460.633 315.84022 315.84022 67240.763 67240.763 1021.6804 1021.6804 42000 -15299.634 -15299.634 -15462.756 -15462.756 315.5701 315.5701 67285.595 67285.595 275.54997 275.54997 Loop time of 45.7438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.707 hours/ns, 21.861 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.296 | 45.296 | 45.296 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053975 | 0.053975 | 0.053975 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3519 | 0.3519 | 0.3519 | 0.0 | 0.77 Other | | 0.04195 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8297 ave 8297 max 8297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955292 ave 955292 max 955292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955292 Ave neighs/atom = 238.823 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.484644365858, Press = -1.32018042476789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15299.634 -15299.634 -15462.756 -15462.756 315.5701 315.5701 67285.595 67285.595 275.54997 275.54997 43000 -15293.353 -15293.353 -15453.991 -15453.991 310.76469 310.76469 67379.347 67379.347 -173.69365 -173.69365 Loop time of 45.5011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.639 hours/ns, 21.978 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.124 | 45.124 | 45.124 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074438 | 0.074438 | 0.074438 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28077 | 0.28077 | 0.28077 | 0.0 | 0.62 Other | | 0.02198 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8314 ave 8314 max 8314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954862 ave 954862 max 954862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954862 Ave neighs/atom = 238.715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.488074353733, Press = -0.884813309281305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15293.353 -15293.353 -15453.991 -15453.991 310.76469 310.76469 67379.347 67379.347 -173.69365 -173.69365 44000 -15299.248 -15299.248 -15458.168 -15458.168 307.44103 307.44103 67339.324 67339.324 -54.731744 -54.731744 Loop time of 37.4918 on 1 procs for 1000 steps with 4000 atoms Performance: 2.305 ns/day, 10.414 hours/ns, 26.673 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.135 | 37.135 | 37.135 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073739 | 0.073739 | 0.073739 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26082 | 0.26082 | 0.26082 | 0.0 | 0.70 Other | | 0.02184 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8291 ave 8291 max 8291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953648 ave 953648 max 953648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953648 Ave neighs/atom = 238.412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.486265449592, Press = -0.56646384920254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15299.248 -15299.248 -15458.168 -15458.168 307.44103 307.44103 67339.324 67339.324 -54.731744 -54.731744 45000 -15293.469 -15293.469 -15457.003 -15457.003 316.36751 316.36751 67397.813 67397.813 -575.55272 -575.55272 Loop time of 37.3309 on 1 procs for 1000 steps with 4000 atoms Performance: 2.314 ns/day, 10.370 hours/ns, 26.787 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.919 | 36.919 | 36.919 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11461 | 0.11461 | 0.11461 | 0.0 | 0.31 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.27521 | 0.27521 | 0.27521 | 0.0 | 0.74 Other | | 0.02216 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953886 ave 953886 max 953886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953886 Ave neighs/atom = 238.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.534061672225, Press = -1.01503210985325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15293.469 -15293.469 -15457.003 -15457.003 316.36751 316.36751 67397.813 67397.813 -575.55272 -575.55272 46000 -15295.348 -15295.348 -15456.155 -15456.155 311.09114 311.09114 67452.63 67452.63 -1305.2789 -1305.2789 Loop time of 39.0553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.212 ns/day, 10.849 hours/ns, 25.605 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.694 | 38.694 | 38.694 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059247 | 0.059247 | 0.059247 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27925 | 0.27925 | 0.27925 | 0.0 | 0.72 Other | | 0.0226 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8339 ave 8339 max 8339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953154 ave 953154 max 953154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953154 Ave neighs/atom = 238.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.526496644841, Press = -1.04824639983435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15295.348 -15295.348 -15456.155 -15456.155 311.09114 311.09114 67452.63 67452.63 -1305.2789 -1305.2789 47000 -15301.797 -15301.797 -15462.051 -15462.051 310.02176 310.02176 67450.258 67450.258 -1771.296 -1771.296 Loop time of 35.7363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.418 ns/day, 9.927 hours/ns, 27.983 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.354 | 35.354 | 35.354 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25457 | 0.25457 | 0.25457 | 0.0 | 0.71 Other | | 0.02299 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8309 ave 8309 max 8309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952296 ave 952296 max 952296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952296 Ave neighs/atom = 238.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.495599717265, Press = -0.279954089403817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15301.797 -15301.797 -15462.051 -15462.051 310.02176 310.02176 67450.258 67450.258 -1771.296 -1771.296 48000 -15295.488 -15295.488 -15454.97 -15454.97 308.52794 308.52794 67403.327 67403.327 -550.30188 -550.30188 Loop time of 30.5711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.826 ns/day, 8.492 hours/ns, 32.711 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.267 | 30.267 | 30.267 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066253 | 0.066253 | 0.066253 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21515 | 0.21515 | 0.21515 | 0.0 | 0.70 Other | | 0.0222 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8315 ave 8315 max 8315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952504 ave 952504 max 952504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952504 Ave neighs/atom = 238.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.442879527134, Press = 0.127187262526712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15295.488 -15295.488 -15454.97 -15454.97 308.52794 308.52794 67403.327 67403.327 -550.30188 -550.30188 49000 -15299.407 -15299.407 -15459.887 -15459.887 310.46034 310.46034 67383.394 67383.394 -733.02868 -733.02868 Loop time of 28.1706 on 1 procs for 1000 steps with 4000 atoms Performance: 3.067 ns/day, 7.825 hours/ns, 35.498 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.892 | 27.892 | 27.892 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054513 | 0.054513 | 0.054513 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20214 | 0.20214 | 0.20214 | 0.0 | 0.72 Other | | 0.02207 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8282 ave 8282 max 8282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953058 ave 953058 max 953058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953058 Ave neighs/atom = 238.264 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.41452235848, Press = -0.0902770370157715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15299.407 -15299.407 -15459.887 -15459.887 310.46034 310.46034 67383.394 67383.394 -733.02868 -733.02868 50000 -15293.295 -15293.295 -15457.613 -15457.613 317.88406 317.88406 67391.605 67391.605 -672.9829 -672.9829 Loop time of 32.8895 on 1 procs for 1000 steps with 4000 atoms Performance: 2.627 ns/day, 9.136 hours/ns, 30.405 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.562 | 32.562 | 32.562 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094216 | 0.094216 | 0.094216 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21159 | 0.21159 | 0.21159 | 0.0 | 0.64 Other | | 0.02209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8284 ave 8284 max 8284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953382 ave 953382 max 953382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953382 Ave neighs/atom = 238.345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.411916745968, Press = 0.163607861820611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15293.295 -15293.295 -15457.613 -15457.613 317.88406 317.88406 67391.605 67391.605 -672.9829 -672.9829 51000 -15299.874 -15299.874 -15460.532 -15460.532 310.80336 310.80336 67396.851 67396.851 -975.62457 -975.62457 Loop time of 35.7664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.416 ns/day, 9.935 hours/ns, 27.959 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.416 | 35.416 | 35.416 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094975 | 0.094975 | 0.094975 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2335 | 0.2335 | 0.2335 | 0.0 | 0.65 Other | | 0.02196 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8325 ave 8325 max 8325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953258 ave 953258 max 953258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953258 Ave neighs/atom = 238.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.442933787635, Press = 0.252531521117742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15299.874 -15299.874 -15460.532 -15460.532 310.80336 310.80336 67396.851 67396.851 -975.62457 -975.62457 52000 -15294.435 -15294.435 -15457.312 -15457.312 315.09759 315.09759 67494.293 67494.293 -1881.1211 -1881.1211 Loop time of 35.7611 on 1 procs for 1000 steps with 4000 atoms Performance: 2.416 ns/day, 9.934 hours/ns, 27.963 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.389 | 35.389 | 35.389 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074733 | 0.074733 | 0.074733 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27529 | 0.27529 | 0.27529 | 0.0 | 0.77 Other | | 0.02217 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8295 ave 8295 max 8295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953298 ave 953298 max 953298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953298 Ave neighs/atom = 238.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.425190667025, Press = 1.1623166404989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15294.435 -15294.435 -15457.312 -15457.312 315.09759 315.09759 67494.293 67494.293 -1881.1211 -1881.1211 53000 -15300.255 -15300.255 -15459.627 -15459.627 308.31516 308.31516 67350.073 67350.073 -263.49832 -263.49832 Loop time of 34.1735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.528 ns/day, 9.493 hours/ns, 29.262 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.763 | 33.763 | 33.763 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054791 | 0.054791 | 0.054791 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33329 | 0.33329 | 0.33329 | 0.0 | 0.98 Other | | 0.02201 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8309 ave 8309 max 8309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 951682 ave 951682 max 951682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 951682 Ave neighs/atom = 237.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.413450998561, Press = 0.949657126247463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15300.255 -15300.255 -15459.627 -15459.627 308.31516 308.31516 67350.073 67350.073 -263.49832 -263.49832 54000 -15293.024 -15293.024 -15453.209 -15453.209 309.88873 309.88873 67330.314 67330.314 570.98323 570.98323 Loop time of 36.2424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.384 ns/day, 10.067 hours/ns, 27.592 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.894 | 35.894 | 35.894 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054516 | 0.054516 | 0.054516 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27219 | 0.27219 | 0.27219 | 0.0 | 0.75 Other | | 0.02186 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8302 ave 8302 max 8302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953628 ave 953628 max 953628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953628 Ave neighs/atom = 238.407 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.41342907553, Press = 0.624121921543947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15293.024 -15293.024 -15453.209 -15453.209 309.88873 309.88873 67330.314 67330.314 570.98323 570.98323 55000 -15298.036 -15298.036 -15457.777 -15457.777 309.02919 309.02919 67298.759 67298.759 558.61149 558.61149 Loop time of 33.5156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.578 ns/day, 9.310 hours/ns, 29.837 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.206 | 33.206 | 33.206 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07479 | 0.07479 | 0.07479 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21302 | 0.21302 | 0.21302 | 0.0 | 0.64 Other | | 0.02214 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8308 ave 8308 max 8308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953992 ave 953992 max 953992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953992 Ave neighs/atom = 238.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.408733300705, Press = 0.377600487559271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15298.036 -15298.036 -15457.777 -15457.777 309.02919 309.02919 67298.759 67298.759 558.61149 558.61149 56000 -15288.927 -15288.927 -15457.297 -15457.297 325.72369 325.72369 67359.002 67359.002 -12.362583 -12.362583 Loop time of 31.993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.701 ns/day, 8.887 hours/ns, 31.257 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.704 | 31.704 | 31.704 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074923 | 0.074923 | 0.074923 | 0.0 | 0.23 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.19182 | 0.19182 | 0.19182 | 0.0 | 0.60 Other | | 0.02193 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954410 ave 954410 max 954410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954410 Ave neighs/atom = 238.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.44416246894, Press = -0.0655050297751701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15288.927 -15288.927 -15457.297 -15457.297 325.72369 325.72369 67359.002 67359.002 -12.362583 -12.362583 57000 -15296.851 -15296.851 -15456.975 -15456.975 309.77071 309.77071 67336.65 67336.65 199.88447 199.88447 Loop time of 37.9043 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.529 hours/ns, 26.382 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.537 | 37.537 | 37.537 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053847 | 0.053847 | 0.053847 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27162 | 0.27162 | 0.27162 | 0.0 | 0.72 Other | | 0.04171 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8293 ave 8293 max 8293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953690 ave 953690 max 953690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953690 Ave neighs/atom = 238.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.455376738256, Press = -0.0766100697013335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15296.851 -15296.851 -15456.975 -15456.975 309.77071 309.77071 67336.65 67336.65 199.88447 199.88447 58000 -15290.947 -15290.947 -15455.005 -15455.005 317.38308 317.38308 67362.152 67362.152 82.013196 82.013196 Loop time of 37.1203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.311 hours/ns, 26.939 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.753 | 36.753 | 36.753 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054096 | 0.054096 | 0.054096 | 0.0 | 0.15 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23177 | 0.23177 | 0.23177 | 0.0 | 0.62 Other | | 0.08183 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8334 ave 8334 max 8334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953964 ave 953964 max 953964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953964 Ave neighs/atom = 238.491 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.484358606741, Press = -0.192422309079753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15290.947 -15290.947 -15455.005 -15455.005 317.38308 317.38308 67362.152 67362.152 82.013196 82.013196 59000 -15297.619 -15297.619 -15460.798 -15460.798 315.68131 315.68131 67317.97 67317.97 84.602978 84.602978 Loop time of 34.0668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.536 ns/day, 9.463 hours/ns, 29.354 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.741 | 33.741 | 33.741 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073151 | 0.073151 | 0.073151 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21084 | 0.21084 | 0.21084 | 0.0 | 0.62 Other | | 0.04151 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953592 ave 953592 max 953592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953592 Ave neighs/atom = 238.398 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.502782278445, Press = -0.317526313957697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15297.619 -15297.619 -15460.798 -15460.798 315.68131 315.68131 67317.97 67317.97 84.602978 84.602978 60000 -15295.004 -15295.004 -15457.153 -15457.153 313.68818 313.68818 67334.887 67334.887 140.69381 140.69381 Loop time of 37.9998 on 1 procs for 1000 steps with 4000 atoms Performance: 2.274 ns/day, 10.556 hours/ns, 26.316 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.673 | 37.673 | 37.673 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053957 | 0.053957 | 0.053957 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23097 | 0.23097 | 0.23097 | 0.0 | 0.61 Other | | 0.04169 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8283 ave 8283 max 8283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954488 ave 954488 max 954488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954488 Ave neighs/atom = 238.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.521801376807, Press = -0.589962531301871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15295.004 -15295.004 -15457.153 -15457.153 313.68818 313.68818 67334.887 67334.887 140.69381 140.69381 61000 -15298.338 -15298.338 -15460.567 -15460.567 313.8425 313.8425 67379.789 67379.789 -682.84108 -682.84108 Loop time of 52.8201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.672 hours/ns, 18.932 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.103 | 52.103 | 52.103 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.47037 | 0.47037 | 0.47037 | 0.0 | 0.89 Other | | 0.09188 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8311 ave 8311 max 8311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954066 ave 954066 max 954066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954066 Ave neighs/atom = 238.517 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.51637268357, Press = -0.959240622062539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15298.338 -15298.338 -15460.567 -15460.567 313.8425 313.8425 67379.789 67379.789 -682.84108 -682.84108 62000 -15301.973 -15301.973 -15460.489 -15460.489 306.65952 306.65952 67359.897 67359.897 -528.20828 -528.20828 Loop time of 53.7837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.940 hours/ns, 18.593 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.24 | 53.24 | 53.24 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074017 | 0.074017 | 0.074017 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39806 | 0.39806 | 0.39806 | 0.0 | 0.74 Other | | 0.07191 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8260 ave 8260 max 8260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953288 ave 953288 max 953288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953288 Ave neighs/atom = 238.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.500706005506, Press = -0.822053155589586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15301.973 -15301.973 -15460.489 -15460.489 306.65952 306.65952 67359.897 67359.897 -528.20828 -528.20828 63000 -15296.996 -15296.996 -15459.168 -15459.168 313.73197 313.73197 67360.305 67360.305 -310.72629 -310.72629 Loop time of 55.3547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.376 hours/ns, 18.065 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.82 | 54.82 | 54.82 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11397 | 0.11397 | 0.11397 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33888 | 0.33888 | 0.33888 | 0.0 | 0.61 Other | | 0.08188 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8278 ave 8278 max 8278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953648 ave 953648 max 953648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953648 Ave neighs/atom = 238.412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.474030343688, Press = -0.334323587370003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15296.996 -15296.996 -15459.168 -15459.168 313.73197 313.73197 67360.305 67360.305 -310.72629 -310.72629 64000 -15300.894 -15300.894 -15460.174 -15460.174 308.1375 308.1375 67318.01 67318.01 48.679961 48.679961 Loop time of 48.0098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.800 ns/day, 13.336 hours/ns, 20.829 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.525 | 47.525 | 47.525 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054249 | 0.054249 | 0.054249 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40918 | 0.40918 | 0.40918 | 0.0 | 0.85 Other | | 0.02177 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8292 ave 8292 max 8292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953664 ave 953664 max 953664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953664 Ave neighs/atom = 238.416 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.471207209261, Press = -0.202856709878864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15300.894 -15300.894 -15460.174 -15460.174 308.1375 308.1375 67318.01 67318.01 48.679961 48.679961 65000 -15294.593 -15294.593 -15457.578 -15457.578 315.30535 315.30535 67327.333 67327.333 218.08842 218.08842 Loop time of 45.2053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.557 hours/ns, 22.121 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.778 | 44.778 | 44.778 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054262 | 0.054262 | 0.054262 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33088 | 0.33088 | 0.33088 | 0.0 | 0.73 Other | | 0.04179 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8289 ave 8289 max 8289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954640 ave 954640 max 954640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954640 Ave neighs/atom = 238.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.44554924288, Press = -0.0639434043450817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15294.593 -15294.593 -15457.578 -15457.578 315.30535 315.30535 67327.333 67327.333 218.08842 218.08842 66000 -15303.02 -15303.02 -15463.508 -15463.508 310.47476 310.47476 67295.021 67295.021 67.989197 67.989197 Loop time of 43.1083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.975 hours/ns, 23.197 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.66 | 42.66 | 42.66 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054117 | 0.054117 | 0.054117 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35194 | 0.35194 | 0.35194 | 0.0 | 0.82 Other | | 0.04179 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8327 ave 8327 max 8327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954200 ave 954200 max 954200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954200 Ave neighs/atom = 238.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.415556108314, Press = 0.00554902924999584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15303.02 -15303.02 -15463.508 -15463.508 310.47476 310.47476 67295.021 67295.021 67.989197 67.989197 67000 -15294.903 -15294.903 -15459.624 -15459.624 318.66336 318.66336 67318.942 67318.942 134.56022 134.56022 Loop time of 42.2417 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.734 hours/ns, 23.673 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.775 | 41.775 | 41.775 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2904 | 0.2904 | 0.2904 | 0.0 | 0.69 Other | | 0.06182 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8304 ave 8304 max 8304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954826 ave 954826 max 954826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954826 Ave neighs/atom = 238.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.393641159815, Press = -0.486987494991549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15294.903 -15294.903 -15459.624 -15459.624 318.66336 318.66336 67318.942 67318.942 134.56022 134.56022 68000 -15300.708 -15300.708 -15461.233 -15461.233 310.54571 310.54571 67269.664 67269.664 560.05384 560.05384 Loop time of 37.4152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.309 ns/day, 10.393 hours/ns, 26.727 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.059 | 37.059 | 37.059 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065131 | 0.065131 | 0.065131 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26948 | 0.26948 | 0.26948 | 0.0 | 0.72 Other | | 0.02155 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8323 ave 8323 max 8323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954488 ave 954488 max 954488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954488 Ave neighs/atom = 238.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.361802182952, Press = -0.7685264392843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15300.708 -15300.708 -15461.233 -15461.233 310.54571 310.54571 67269.664 67269.664 560.05384 560.05384 69000 -15295.256 -15295.256 -15458.986 -15458.986 316.74825 316.74825 67358.187 67358.187 -318.02957 -318.02957 Loop time of 32.5057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.658 ns/day, 9.029 hours/ns, 30.764 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.199 | 32.199 | 32.199 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074638 | 0.074638 | 0.074638 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21057 | 0.21057 | 0.21057 | 0.0 | 0.65 Other | | 0.02184 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8345 ave 8345 max 8345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954792 ave 954792 max 954792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954792 Ave neighs/atom = 238.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.321178862234, Press = -0.481967215393224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15295.256 -15295.256 -15458.986 -15458.986 316.74825 316.74825 67358.187 67358.187 -318.02957 -318.02957 70000 -15300.678 -15300.678 -15460.57 -15460.57 309.3219 309.3219 67345.049 67345.049 -310.57385 -310.57385 Loop time of 28.7888 on 1 procs for 1000 steps with 4000 atoms Performance: 3.001 ns/day, 7.997 hours/ns, 34.736 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.541 | 28.541 | 28.541 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053938 | 0.053938 | 0.053938 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17115 | 0.17115 | 0.17115 | 0.0 | 0.59 Other | | 0.02265 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8319 ave 8319 max 8319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953740 ave 953740 max 953740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953740 Ave neighs/atom = 238.435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.312181983766, Press = -0.469793930160763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -15300.678 -15300.678 -15460.57 -15460.57 309.3219 309.3219 67345.049 67345.049 -310.57385 -310.57385 71000 -15294.132 -15294.132 -15458.2 -15458.2 317.40017 317.40017 67458.633 67458.633 -1458.1453 -1458.1453 Loop time of 27.1838 on 1 procs for 1000 steps with 4000 atoms Performance: 3.178 ns/day, 7.551 hours/ns, 36.787 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.919 | 26.919 | 26.919 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053671 | 0.053671 | 0.053671 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18952 | 0.18952 | 0.18952 | 0.0 | 0.70 Other | | 0.02146 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8274 ave 8274 max 8274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954118 ave 954118 max 954118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954118 Ave neighs/atom = 238.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.286107692645, Press = -0.428646970868039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -15294.132 -15294.132 -15458.2 -15458.2 317.40017 317.40017 67458.633 67458.633 -1458.1453 -1458.1453 72000 -15299.115 -15299.115 -15462 -15462 315.11287 315.11287 67475.763 67475.763 -1952.8679 -1952.8679 Loop time of 24.8046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.483 ns/day, 6.890 hours/ns, 40.315 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.558 | 24.558 | 24.558 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05407 | 0.05407 | 0.05407 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1705 | 0.1705 | 0.1705 | 0.0 | 0.69 Other | | 0.02183 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8279 ave 8279 max 8279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952004 ave 952004 max 952004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952004 Ave neighs/atom = 238.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 67340.6634109156 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0