# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.061213478446007*${_u_distance} variable latticeconst_converted equal 4.061213478446007*1 lattice fcc ${latticeconst_converted} lattice fcc 4.06121347844601 Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.6121 40.6121 40.6121) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000614882 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 66983.4414171395 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66983.4414171395/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66983.4414171395/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66983.4414171395/(1*1*${_u_distance}) variable V0_metal equal 66983.4414171395/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66983.4414171395*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66983.4414171395 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10670.808 -10670.808 -10801.664 -10801.664 253.15 253.15 66983.441 66983.441 2086.6088 2086.6088 1000 -10528.562 -10528.562 -10664.507 -10664.507 262.99449 262.99449 67697.237 67697.237 1086.4128 1086.4128 Loop time of 45.1837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.551 hours/ns, 22.132 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.643 | 44.643 | 44.643 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11144 | 0.11144 | 0.11144 | 0.0 | 0.25 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.40817 | 0.40817 | 0.40817 | 0.0 | 0.90 Other | | 0.02057 | | | 0.05 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10528.562 -10528.562 -10664.507 -10664.507 262.99449 262.99449 67697.237 67697.237 1086.4128 1086.4128 2000 -10539.969 -10539.969 -10669.254 -10669.254 250.1097 250.1097 67681.152 67681.152 968.54273 968.54273 Loop time of 44.9676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.921 ns/day, 12.491 hours/ns, 22.238 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.262 | 44.262 | 44.262 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13121 | 0.13121 | 0.13121 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.51404 | 0.51404 | 0.51404 | 0.0 | 1.14 Other | | 0.06047 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899006 ave 899006 max 899006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899006 Ave neighs/atom = 224.751 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10539.969 -10539.969 -10669.254 -10669.254 250.1097 250.1097 67681.152 67681.152 968.54273 968.54273 3000 -10534.524 -10534.524 -10665.628 -10665.628 253.63025 253.63025 67729.473 67729.473 671.74203 671.74203 Loop time of 43.7374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.149 hours/ns, 22.864 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.311 | 43.311 | 43.311 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13816 | 0.13816 | 0.13816 | 0.0 | 0.32 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26795 | 0.26795 | 0.26795 | 0.0 | 0.61 Other | | 0.02056 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899372 ave 899372 max 899372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899372 Ave neighs/atom = 224.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10534.524 -10534.524 -10665.628 -10665.628 253.63025 253.63025 67729.473 67729.473 671.74203 671.74203 4000 -10536.739 -10536.739 -10665.661 -10665.661 249.40712 249.40712 67758.713 67758.713 334.9961 334.9961 Loop time of 41.1986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.097 ns/day, 11.444 hours/ns, 24.273 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.724 | 40.724 | 40.724 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11621 | 0.11621 | 0.11621 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.33755 | 0.33755 | 0.33755 | 0.0 | 0.82 Other | | 0.02033 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899324 ave 899324 max 899324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899324 Ave neighs/atom = 224.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10536.739 -10536.739 -10665.661 -10665.661 249.40712 249.40712 67758.713 67758.713 334.9961 334.9961 5000 -10535.892 -10535.892 -10666.39 -10666.39 252.4579 252.4579 67803.156 67803.156 -111.48838 -111.48838 Loop time of 42.0134 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.670 hours/ns, 23.802 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.452 | 41.452 | 41.452 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11182 | 0.11182 | 0.11182 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40313 | 0.40313 | 0.40313 | 0.0 | 0.96 Other | | 0.04683 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899080 ave 899080 max 899080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899080 Ave neighs/atom = 224.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.77507573187, Press = 285.411103543456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10535.892 -10535.892 -10666.39 -10666.39 252.4579 252.4579 67803.156 67803.156 -111.48838 -111.48838 6000 -10537.031 -10537.031 -10667.075 -10667.075 251.57753 251.57753 67828.967 67828.967 -494.10036 -494.10036 Loop time of 42.537 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.816 hours/ns, 23.509 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.988 | 41.988 | 41.988 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.34696 | 0.34696 | 0.34696 | 0.0 | 0.82 Other | | 0.08044 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898940 ave 898940 max 898940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898940 Ave neighs/atom = 224.735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.850391595792, Press = 29.9409399605797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10537.031 -10537.031 -10667.075 -10667.075 251.57753 251.57753 67828.967 67828.967 -494.10036 -494.10036 7000 -10534.098 -10534.098 -10664.642 -10664.642 252.54628 252.54628 67868.873 67868.873 -735.23769 -735.23769 Loop time of 50.8159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.116 hours/ns, 19.679 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.066 | 50.066 | 50.066 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11109 | 0.11109 | 0.11109 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57803 | 0.57803 | 0.57803 | 0.0 | 1.14 Other | | 0.0605 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898470 ave 898470 max 898470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898470 Ave neighs/atom = 224.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.144636677862, Press = 9.29575670292242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10534.098 -10534.098 -10664.642 -10664.642 252.54628 252.54628 67868.873 67868.873 -735.23769 -735.23769 8000 -10536.513 -10536.513 -10667.615 -10667.615 253.62508 253.62508 67840.918 67840.918 -618.90604 -618.90604 Loop time of 51.5602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.322 hours/ns, 19.395 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.968 | 50.968 | 50.968 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13155 | 0.13155 | 0.13155 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43959 | 0.43959 | 0.43959 | 0.0 | 0.85 Other | | 0.02076 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898438 ave 898438 max 898438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898438 Ave neighs/atom = 224.609 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.243981108751, Press = 7.13842642458459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10536.513 -10536.513 -10667.615 -10667.615 253.62508 253.62508 67840.918 67840.918 -618.90604 -618.90604 9000 -10534.762 -10534.762 -10666.6 -10666.6 255.04818 255.04818 67807.718 67807.718 -151.0145 -151.0145 Loop time of 51.5502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.319 hours/ns, 19.399 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.959 | 50.959 | 50.959 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13108 | 0.13108 | 0.13108 | 0.0 | 0.25 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.43947 | 0.43947 | 0.43947 | 0.0 | 0.85 Other | | 0.02046 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898538 ave 898538 max 898538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898538 Ave neighs/atom = 224.635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.287297392571, Press = 5.86084354763586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10534.762 -10534.762 -10666.6 -10666.6 255.04818 255.04818 67807.718 67807.718 -151.0145 -151.0145 10000 -10538.785 -10538.785 -10671.373 -10671.373 256.49913 256.49913 67775.112 67775.112 -83.195765 -83.195765 Loop time of 51.4135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.282 hours/ns, 19.450 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.721 | 50.721 | 50.721 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1718 | 0.1718 | 0.1718 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47983 | 0.47983 | 0.47983 | 0.0 | 0.93 Other | | 0.04076 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898788 ave 898788 max 898788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898788 Ave neighs/atom = 224.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.306299019506, Press = 3.37441623049651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10538.785 -10538.785 -10671.373 -10671.373 256.49913 256.49913 67775.112 67775.112 -83.195765 -83.195765 11000 -10535.851 -10535.851 -10666.874 -10666.874 253.47283 253.47283 67777.684 67777.684 100.16389 100.16389 Loop time of 51.536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.316 hours/ns, 19.404 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.764 | 50.764 | 50.764 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21133 | 0.21133 | 0.21133 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47965 | 0.47965 | 0.47965 | 0.0 | 0.93 Other | | 0.08074 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898714 ave 898714 max 898714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898714 Ave neighs/atom = 224.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.263497772779, Press = 3.81582719787326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10535.851 -10535.851 -10666.874 -10666.874 253.47283 253.47283 67777.684 67777.684 100.16389 100.16389 12000 -10537.487 -10537.487 -10666.926 -10666.926 250.40991 250.40991 67766.022 67766.022 217.51659 217.51659 Loop time of 51.572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.326 hours/ns, 19.390 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.962 | 50.962 | 50.962 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19147 | 0.19147 | 0.19147 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3583 | 0.3583 | 0.3583 | 0.0 | 0.69 Other | | 0.06059 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898648 ave 898648 max 898648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898648 Ave neighs/atom = 224.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.021763214518, Press = 4.15140982927034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10537.487 -10537.487 -10666.926 -10666.926 250.40991 250.40991 67766.022 67766.022 217.51659 217.51659 13000 -10537.112 -10537.112 -10666.684 -10666.684 250.66568 250.66568 67757.29 67757.29 258.91812 258.91812 Loop time of 48.5145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.476 hours/ns, 20.612 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.792 | 47.792 | 47.792 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18184 | 0.18184 | 0.18184 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50015 | 0.50015 | 0.50015 | 0.0 | 1.03 Other | | 0.04072 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898918 ave 898918 max 898918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898918 Ave neighs/atom = 224.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.006871134701, Press = 2.81482480418023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10537.112 -10537.112 -10666.684 -10666.684 250.66568 250.66568 67757.29 67757.29 258.91812 258.91812 14000 -10539.003 -10539.003 -10669.656 -10669.656 252.75531 252.75531 67750.177 67750.177 215.01718 215.01718 Loop time of 44.4156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.338 hours/ns, 22.515 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.775 | 43.775 | 43.775 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094544 | 0.094544 | 0.094544 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4857 | 0.4857 | 0.4857 | 0.0 | 1.09 Other | | 0.06059 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898710 ave 898710 max 898710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898710 Ave neighs/atom = 224.678 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.799469785986, Press = 2.80012227458865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10539.003 -10539.003 -10669.656 -10669.656 252.75531 252.75531 67750.177 67750.177 215.01718 215.01718 15000 -10533.777 -10533.777 -10665.204 -10665.204 254.25529 254.25529 67770.722 67770.722 239.44079 239.44079 Loop time of 48.9736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.604 hours/ns, 20.419 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.307 | 48.307 | 48.307 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13182 | 0.13182 | 0.13182 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49368 | 0.49368 | 0.49368 | 0.0 | 1.01 Other | | 0.04107 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898706 ave 898706 max 898706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898706 Ave neighs/atom = 224.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.81836716985, Press = 3.07690429238059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10533.777 -10533.777 -10665.204 -10665.204 254.25529 254.25529 67770.722 67770.722 239.44079 239.44079 16000 -10533.9 -10533.9 -10667.839 -10667.839 259.11496 259.11496 67770.184 67770.184 158.77897 158.77897 Loop time of 48.1329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.795 ns/day, 13.370 hours/ns, 20.776 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.562 | 47.562 | 47.562 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091236 | 0.091236 | 0.091236 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45878 | 0.45878 | 0.45878 | 0.0 | 0.95 Other | | 0.02062 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898974 ave 898974 max 898974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898974 Ave neighs/atom = 224.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.788383502795, Press = 5.13517110362071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10533.9 -10533.9 -10667.839 -10667.839 259.11496 259.11496 67770.184 67770.184 158.77897 158.77897 17000 -10534.492 -10534.492 -10665.332 -10665.332 253.11854 253.11854 67775.589 67775.589 204.10251 204.10251 Loop time of 48.6227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.506 hours/ns, 20.567 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.001 | 48.001 | 48.001 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44948 | 0.44948 | 0.44948 | 0.0 | 0.92 Other | | 0.02109 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898726 ave 898726 max 898726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898726 Ave neighs/atom = 224.681 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.873720342767, Press = 4.13674443300402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10534.492 -10534.492 -10665.332 -10665.332 253.11854 253.11854 67775.589 67775.589 204.10251 204.10251 18000 -10538.586 -10538.586 -10668.542 -10668.542 251.40891 251.40891 67783.322 67783.322 -90.261088 -90.261088 Loop time of 46.3093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.866 ns/day, 12.864 hours/ns, 21.594 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.698 | 45.698 | 45.698 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17141 | 0.17141 | 0.17141 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41915 | 0.41915 | 0.41915 | 0.0 | 0.91 Other | | 0.02061 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898892 ave 898892 max 898892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898892 Ave neighs/atom = 224.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.828811470184, Press = 1.79076284190856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10538.586 -10538.586 -10668.542 -10668.542 251.40891 251.40891 67783.322 67783.322 -90.261088 -90.261088 19000 -10530.215 -10530.215 -10664.556 -10664.556 259.89194 259.89194 67829.558 67829.558 -244.95718 -244.95718 Loop time of 45.5225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.645 hours/ns, 21.967 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.805 | 44.805 | 44.805 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47539 | 0.47539 | 0.47539 | 0.0 | 1.04 Other | | 0.08085 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898444 ave 898444 max 898444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898444 Ave neighs/atom = 224.611 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.856854942886, Press = 1.69838969301033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10530.215 -10530.215 -10664.556 -10664.556 259.89194 259.89194 67829.558 67829.558 -244.95718 -244.95718 20000 -10537.306 -10537.306 -10665.533 -10665.533 248.06414 248.06414 67824.583 67824.583 -367.70198 -367.70198 Loop time of 46.3539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.876 hours/ns, 21.573 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.763 | 45.763 | 45.763 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15168 | 0.15168 | 0.15168 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41871 | 0.41871 | 0.41871 | 0.0 | 0.90 Other | | 0.02064 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898546 ave 898546 max 898546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898546 Ave neighs/atom = 224.637 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.941098904141, Press = 2.10165651038608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10537.306 -10537.306 -10665.533 -10665.533 248.06414 248.06414 67824.583 67824.583 -367.70198 -367.70198 21000 -10537.025 -10537.025 -10668.742 -10668.742 254.81622 254.81622 67833.725 67833.725 -574.02717 -574.02717 Loop time of 43.2827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.996 ns/day, 12.023 hours/ns, 23.104 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.794 | 42.794 | 42.794 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11098 | 0.11098 | 0.11098 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.337 | 0.337 | 0.337 | 0.0 | 0.78 Other | | 0.04034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898588 ave 898588 max 898588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898588 Ave neighs/atom = 224.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.960077132789, Press = 1.10958250217097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10537.025 -10537.025 -10668.742 -10668.742 254.81622 254.81622 67833.725 67833.725 -574.02717 -574.02717 22000 -10535.838 -10535.838 -10666.759 -10666.759 253.27515 253.27515 67847.245 67847.245 -631.70274 -631.70274 Loop time of 39.1438 on 1 procs for 1000 steps with 4000 atoms Performance: 2.207 ns/day, 10.873 hours/ns, 25.547 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.692 | 38.692 | 38.692 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091408 | 0.091408 | 0.091408 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.3193 | 0.3193 | 0.3193 | 0.0 | 0.82 Other | | 0.04084 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898516 ave 898516 max 898516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898516 Ave neighs/atom = 224.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.922669282144, Press = 0.407220858261798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10535.838 -10535.838 -10666.759 -10666.759 253.27515 253.27515 67847.245 67847.245 -631.70274 -631.70274 23000 -10536.524 -10536.524 -10667.149 -10667.149 252.70387 252.70387 67870.751 67870.751 -850.46413 -850.46413 Loop time of 36.6699 on 1 procs for 1000 steps with 4000 atoms Performance: 2.356 ns/day, 10.186 hours/ns, 27.270 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.289 | 36.289 | 36.289 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091004 | 0.091004 | 0.091004 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26916 | 0.26916 | 0.26916 | 0.0 | 0.73 Other | | 0.0206 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898316 ave 898316 max 898316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898316 Ave neighs/atom = 224.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.931012457326, Press = 0.440195618639829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10536.524 -10536.524 -10667.149 -10667.149 252.70387 252.70387 67870.751 67870.751 -850.46413 -850.46413 24000 -10532.911 -10532.911 -10663.826 -10663.826 253.26448 253.26448 67940.423 67940.423 -1379.0634 -1379.0634 Loop time of 34.555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.500 ns/day, 9.599 hours/ns, 28.939 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.983 | 33.983 | 33.983 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13113 | 0.13113 | 0.13113 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40025 | 0.40025 | 0.40025 | 0.0 | 1.16 Other | | 0.04053 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898160 ave 898160 max 898160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898160 Ave neighs/atom = 224.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.980583792277, Press = 0.567993067095856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10532.911 -10532.911 -10663.826 -10663.826 253.26448 253.26448 67940.423 67940.423 -1379.0634 -1379.0634 25000 -10535.532 -10535.532 -10666.475 -10666.475 253.31855 253.31855 68009.838 68009.838 -2221.0548 -2221.0548 Loop time of 34.5444 on 1 procs for 1000 steps with 4000 atoms Performance: 2.501 ns/day, 9.596 hours/ns, 28.948 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.042 | 34.042 | 34.042 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14168 | 0.14168 | 0.14168 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31981 | 0.31981 | 0.31981 | 0.0 | 0.93 Other | | 0.04074 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897768 ave 897768 max 897768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897768 Ave neighs/atom = 224.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.096616303407, Press = 0.651845091201874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10535.532 -10535.532 -10666.475 -10666.475 253.31855 253.31855 68009.838 68009.838 -2221.0548 -2221.0548 26000 -10534.773 -10534.773 -10665.272 -10665.272 252.45861 252.45861 67901.617 67901.617 -1085.4203 -1085.4203 Loop time of 31.6899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.726 ns/day, 8.803 hours/ns, 31.556 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.285 | 31.285 | 31.285 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28286 | 0.28286 | 0.28286 | 0.0 | 0.89 Other | | 0.02066 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897662 ave 897662 max 897662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897662 Ave neighs/atom = 224.416 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.08156001608, Press = 0.797143617325606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10534.773 -10534.773 -10665.272 -10665.272 252.45861 252.45861 67901.617 67901.617 -1085.4203 -1085.4203 27000 -10535.759 -10535.759 -10663.781 -10663.781 247.66829 247.66829 67858.733 67858.733 -584.2543 -584.2543 Loop time of 33.5007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.579 ns/day, 9.306 hours/ns, 29.850 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.955 | 32.955 | 32.955 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.33 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41421 | 0.41421 | 0.41421 | 0.0 | 1.24 Other | | 0.02067 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898082 ave 898082 max 898082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898082 Ave neighs/atom = 224.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.090664109472, Press = 0.977504587801437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10535.759 -10535.759 -10663.781 -10663.781 247.66829 247.66829 67858.733 67858.733 -584.2543 -584.2543 28000 -10539.148 -10539.148 -10667.23 -10667.23 247.7834 247.7834 67828.774 67828.774 -521.89773 -521.89773 Loop time of 38.3871 on 1 procs for 1000 steps with 4000 atoms Performance: 2.251 ns/day, 10.663 hours/ns, 26.050 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.86 | 37.86 | 37.86 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14551 | 0.14551 | 0.14551 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32109 | 0.32109 | 0.32109 | 0.0 | 0.84 Other | | 0.06068 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898328 ave 898328 max 898328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898328 Ave neighs/atom = 224.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.086132861556, Press = 0.565757907193993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10539.148 -10539.148 -10667.23 -10667.23 247.7834 247.7834 67828.774 67828.774 -521.89773 -521.89773 29000 -10536.274 -10536.274 -10667.568 -10667.568 253.99728 253.99728 67844.872 67844.872 -627.76042 -627.76042 Loop time of 36.3955 on 1 procs for 1000 steps with 4000 atoms Performance: 2.374 ns/day, 10.110 hours/ns, 27.476 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.954 | 35.954 | 35.954 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13108 | 0.13108 | 0.13108 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28917 | 0.28917 | 0.28917 | 0.0 | 0.79 Other | | 0.02081 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898472 ave 898472 max 898472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898472 Ave neighs/atom = 224.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.129931208116, Press = 0.236094285105011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10536.274 -10536.274 -10667.568 -10667.568 253.99728 253.99728 67844.872 67844.872 -627.76042 -627.76042 30000 -10532.224 -10532.224 -10664.857 -10664.857 256.58672 256.58672 67838.697 67838.697 -429.7739 -429.7739 Loop time of 35.1912 on 1 procs for 1000 steps with 4000 atoms Performance: 2.455 ns/day, 9.775 hours/ns, 28.416 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.74 | 34.74 | 34.74 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091038 | 0.091038 | 0.091038 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27934 | 0.27934 | 0.27934 | 0.0 | 0.79 Other | | 0.08077 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898538 ave 898538 max 898538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898538 Ave neighs/atom = 224.635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.160944329656, Press = 0.507189372173152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10532.224 -10532.224 -10664.857 -10664.857 256.58672 256.58672 67838.697 67838.697 -429.7739 -429.7739 31000 -10537.642 -10537.642 -10667.691 -10667.691 251.5896 251.5896 67807.468 67807.468 -284.33944 -284.33944 Loop time of 35.4813 on 1 procs for 1000 steps with 4000 atoms Performance: 2.435 ns/day, 9.856 hours/ns, 28.184 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.012 | 35.012 | 35.012 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07101 | 0.07101 | 0.07101 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33799 | 0.33799 | 0.33799 | 0.0 | 0.95 Other | | 0.06063 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898340 ave 898340 max 898340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898340 Ave neighs/atom = 224.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195380587648, Press = 0.391910965270218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10537.642 -10537.642 -10667.691 -10667.691 251.5896 251.5896 67807.468 67807.468 -284.33944 -284.33944 32000 -10536.289 -10536.289 -10664.296 -10664.296 247.63842 247.63842 67820.414 67820.414 -296.10856 -296.10856 Loop time of 38.5218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.700 hours/ns, 25.959 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.039 | 38.039 | 38.039 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10154 | 0.10154 | 0.10154 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35995 | 0.35995 | 0.35995 | 0.0 | 0.93 Other | | 0.02085 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898530 ave 898530 max 898530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898530 Ave neighs/atom = 224.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.20154487256, Press = 0.278677690617248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10536.289 -10536.289 -10664.296 -10664.296 247.63842 247.63842 67820.414 67820.414 -296.10856 -296.10856 33000 -10536.095 -10536.095 -10665.686 -10665.686 250.70202 250.70202 67840.741 67840.741 -465.38756 -465.38756 Loop time of 42.2288 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.730 hours/ns, 23.681 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.746 | 41.746 | 41.746 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33068 | 0.33068 | 0.33068 | 0.0 | 0.78 Other | | 0.04071 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898364 ave 898364 max 898364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898364 Ave neighs/atom = 224.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191036175466, Press = 0.327373125115562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10536.095 -10536.095 -10665.686 -10665.686 250.70202 250.70202 67840.741 67840.741 -465.38756 -465.38756 34000 -10540.109 -10540.109 -10669.071 -10669.071 249.48559 249.48559 67793.262 67793.262 -213.12242 -213.12242 Loop time of 40.3468 on 1 procs for 1000 steps with 4000 atoms Performance: 2.141 ns/day, 11.207 hours/ns, 24.785 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.863 | 39.863 | 39.863 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081558 | 0.081558 | 0.081558 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36156 | 0.36156 | 0.36156 | 0.0 | 0.90 Other | | 0.04081 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898484 ave 898484 max 898484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898484 Ave neighs/atom = 224.621 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.153641784291, Press = 0.291321685727044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10540.109 -10540.109 -10669.071 -10669.071 249.48559 249.48559 67793.262 67793.262 -213.12242 -213.12242 35000 -10533.851 -10533.851 -10667.325 -10667.325 258.21302 258.21302 67799.278 67799.278 -79.089273 -79.089273 Loop time of 39.0711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.211 ns/day, 10.853 hours/ns, 25.594 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.557 | 38.557 | 38.557 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13206 | 0.13206 | 0.13206 | 0.0 | 0.34 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36121 | 0.36121 | 0.36121 | 0.0 | 0.92 Other | | 0.02083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898778 ave 898778 max 898778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898778 Ave neighs/atom = 224.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.114666311102, Press = 0.630647553459189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10533.851 -10533.851 -10667.325 -10667.325 258.21302 258.21302 67799.278 67799.278 -79.089273 -79.089273 36000 -10538.469 -10538.469 -10668.261 -10668.261 251.09099 251.09099 67801.67 67801.67 -208.26697 -208.26697 Loop time of 39.4304 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.953 hours/ns, 25.361 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.857 | 38.857 | 38.857 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11197 | 0.11197 | 0.11197 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42041 | 0.42041 | 0.42041 | 0.0 | 1.07 Other | | 0.0412 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898748 ave 898748 max 898748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898748 Ave neighs/atom = 224.687 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.094643307729, Press = 0.867138992671367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10538.469 -10538.469 -10668.261 -10668.261 251.09099 251.09099 67801.67 67801.67 -208.26697 -208.26697 37000 -10538.025 -10538.025 -10669.316 -10669.316 253.9929 253.9929 67792.123 67792.123 -222.04975 -222.04975 Loop time of 40.2852 on 1 procs for 1000 steps with 4000 atoms Performance: 2.145 ns/day, 11.190 hours/ns, 24.823 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.787 | 39.787 | 39.787 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17345 | 0.17345 | 0.17345 | 0.0 | 0.43 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.30405 | 0.30405 | 0.30405 | 0.0 | 0.75 Other | | 0.02093 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898912 ave 898912 max 898912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898912 Ave neighs/atom = 224.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.105893812822, Press = 0.579381736652277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10538.025 -10538.025 -10669.316 -10669.316 253.9929 253.9929 67792.123 67792.123 -222.04975 -222.04975 38000 -10539.917 -10539.917 -10667.833 -10667.833 247.46183 247.46183 67788.655 67788.655 -139.92896 -139.92896 Loop time of 40.7032 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.306 hours/ns, 24.568 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.299 | 40.299 | 40.299 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11164 | 0.11164 | 0.11164 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26139 | 0.26139 | 0.26139 | 0.0 | 0.64 Other | | 0.03085 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898716 ave 898716 max 898716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898716 Ave neighs/atom = 224.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.060640983502, Press = 0.720704693549929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10539.917 -10539.917 -10667.833 -10667.833 247.46183 247.46183 67788.655 67788.655 -139.92896 -139.92896 39000 -10537.254 -10537.254 -10667.833 -10667.833 252.61348 252.61348 67823.657 67823.657 -447.16342 -447.16342 Loop time of 38.5848 on 1 procs for 1000 steps with 4000 atoms Performance: 2.239 ns/day, 10.718 hours/ns, 25.917 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.13 | 38.13 | 38.13 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072271 | 0.072271 | 0.072271 | 0.0 | 0.19 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.33208 | 0.33208 | 0.33208 | 0.0 | 0.86 Other | | 0.05088 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898776 ave 898776 max 898776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898776 Ave neighs/atom = 224.694 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.046169756654, Press = 0.608699729760343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10537.254 -10537.254 -10667.833 -10667.833 252.61348 252.61348 67823.657 67823.657 -447.16342 -447.16342 40000 -10536.245 -10536.245 -10666.175 -10666.175 251.35891 251.35891 67908.919 67908.919 -1236.0698 -1236.0698 Loop time of 40.6152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.282 hours/ns, 24.621 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.221 | 40.221 | 40.221 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092419 | 0.092419 | 0.092419 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26062 | 0.26062 | 0.26062 | 0.0 | 0.64 Other | | 0.04073 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898346 ave 898346 max 898346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898346 Ave neighs/atom = 224.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.018646869891, Press = 1.06749319158699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10536.245 -10536.245 -10666.175 -10666.175 251.35891 251.35891 67908.919 67908.919 -1236.0698 -1236.0698 41000 -10536.547 -10536.547 -10665.944 -10665.944 250.32612 250.32612 67895.032 67895.032 -1100.556 -1100.556 Loop time of 39.3408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.196 ns/day, 10.928 hours/ns, 25.419 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.706 | 38.706 | 38.706 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17158 | 0.17158 | 0.17158 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36287 | 0.36287 | 0.36287 | 0.0 | 0.92 Other | | 0.1008 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898046 ave 898046 max 898046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898046 Ave neighs/atom = 224.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.020016659211, Press = 0.786711546193223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10536.547 -10536.547 -10665.944 -10665.944 250.32612 250.32612 67895.032 67895.032 -1100.556 -1100.556 42000 -10535.259 -10535.259 -10665.071 -10665.071 251.12986 251.12986 67863.006 67863.006 -718.646 -718.646 Loop time of 40.1935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.165 hours/ns, 24.880 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.57 | 39.57 | 39.57 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18262 | 0.18262 | 0.18262 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40033 | 0.40033 | 0.40033 | 0.0 | 1.00 Other | | 0.04087 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898088 ave 898088 max 898088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898088 Ave neighs/atom = 224.522 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.001951216893, Press = 0.683334687785313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10535.259 -10535.259 -10665.071 -10665.071 251.12986 251.12986 67863.006 67863.006 -718.646 -718.646 43000 -10535.824 -10535.824 -10668.225 -10668.225 256.13831 256.13831 67818.718 67818.718 -412.56846 -412.56846 Loop time of 39.4812 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.967 hours/ns, 25.328 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.828 | 38.828 | 38.828 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15187 | 0.15187 | 0.15187 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42084 | 0.42084 | 0.42084 | 0.0 | 1.07 Other | | 0.08098 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898224 ave 898224 max 898224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898224 Ave neighs/atom = 224.556 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.990446633975, Press = 0.445235269696951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10535.824 -10535.824 -10668.225 -10668.225 256.13831 256.13831 67818.718 67818.718 -412.56846 -412.56846 44000 -10533 -10533 -10662.329 -10662.329 250.19649 250.19649 67861.331 67861.331 -553.02086 -553.02086 Loop time of 38.553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.709 hours/ns, 25.938 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.02 | 38.02 | 38.02 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10195 | 0.10195 | 0.10195 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34991 | 0.34991 | 0.34991 | 0.0 | 0.91 Other | | 0.08101 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898456 ave 898456 max 898456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898456 Ave neighs/atom = 224.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.972766246173, Press = 0.307402975269024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10533 -10533 -10662.329 -10662.329 250.19649 250.19649 67861.331 67861.331 -553.02086 -553.02086 45000 -10537.17 -10537.17 -10667.177 -10667.177 251.50676 251.50676 67986.415 67986.415 -2073.504 -2073.504 Loop time of 38.0567 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.571 hours/ns, 26.277 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.542 | 37.542 | 37.542 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11486 | 0.11486 | 0.11486 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35935 | 0.35935 | 0.35935 | 0.0 | 0.94 Other | | 0.04079 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898628 ave 898628 max 898628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898628 Ave neighs/atom = 224.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.007436536336, Press = 0.39554441056256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10537.17 -10537.17 -10667.177 -10667.177 251.50676 251.50676 67986.415 67986.415 -2073.504 -2073.504 46000 -10533.036 -10533.036 -10664.094 -10664.094 253.53963 253.53963 67912.843 67912.843 -1144.2853 -1144.2853 Loop time of 38.0574 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.571 hours/ns, 26.276 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.643 | 37.643 | 37.643 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092355 | 0.092355 | 0.092355 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26143 | 0.26143 | 0.26143 | 0.0 | 0.69 Other | | 0.06102 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897698 ave 897698 max 897698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897698 Ave neighs/atom = 224.424 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.032799040764, Press = 0.314993186133695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10533.036 -10533.036 -10664.094 -10664.094 253.53963 253.53963 67912.843 67912.843 -1144.2853 -1144.2853 47000 -10538.291 -10538.291 -10666.798 -10666.798 248.60583 248.60583 67852.933 67852.933 -747.40277 -747.40277 Loop time of 37.8504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.514 hours/ns, 26.420 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.377 | 37.377 | 37.377 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071913 | 0.071913 | 0.071913 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36044 | 0.36044 | 0.36044 | 0.0 | 0.95 Other | | 0.04104 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897944 ave 897944 max 897944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897944 Ave neighs/atom = 224.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.035186740071, Press = 0.281265058040663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10538.291 -10538.291 -10666.798 -10666.798 248.60583 248.60583 67852.933 67852.933 -747.40277 -747.40277 48000 -10535.136 -10535.136 -10665.566 -10665.566 252.32481 252.32481 67858.742 67858.742 -613.35003 -613.35003 Loop time of 35.1587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.457 ns/day, 9.766 hours/ns, 28.442 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.756 | 34.756 | 34.756 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091875 | 0.091875 | 0.091875 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21946 | 0.21946 | 0.21946 | 0.0 | 0.62 Other | | 0.09085 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898328 ave 898328 max 898328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898328 Ave neighs/atom = 224.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.010591440601, Press = 0.276277863035577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10535.136 -10535.136 -10665.566 -10665.566 252.32481 252.32481 67858.742 67858.742 -613.35003 -613.35003 49000 -10540.489 -10540.489 -10668.11 -10668.11 246.89095 246.89095 67843.159 67843.159 -671.84667 -671.84667 Loop time of 34.8676 on 1 procs for 1000 steps with 4000 atoms Performance: 2.478 ns/day, 9.685 hours/ns, 28.680 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.452 | 34.452 | 34.452 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092486 | 0.092486 | 0.092486 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30158 | 0.30158 | 0.30158 | 0.0 | 0.86 Other | | 0.02125 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898452 ave 898452 max 898452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898452 Ave neighs/atom = 224.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.004453161756, Press = 0.237167721130315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10540.489 -10540.489 -10668.11 -10668.11 246.89095 246.89095 67843.159 67843.159 -671.84667 -671.84667 50000 -10535.212 -10535.212 -10667.104 -10667.104 255.15402 255.15402 67886.009 67886.009 -1032.4042 -1032.4042 Loop time of 34.722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.645 hours/ns, 28.800 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.201 | 34.201 | 34.201 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091522 | 0.091522 | 0.091522 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.389 | 0.389 | 0.389 | 0.0 | 1.12 Other | | 0.04085 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898364 ave 898364 max 898364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898364 Ave neighs/atom = 224.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 67784.4535216356 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0