# 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 ${latticeconst_converted} lattice fcc 4.06121347844601 Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.6121 40.6121 40.6121) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00106502 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004 pair_coeff * * Al #=== END kim_interactions ==================================== 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) = 7.005 | 7.005 | 7.005 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 39.7645 on 1 procs for 1000 steps with 4000 atoms Performance: 2.173 ns/day, 11.046 hours/ns, 25.148 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.258 | 39.258 | 39.258 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 0.34 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.34397 | 0.34397 | 0.34397 | 0.0 | 0.87 Other | | 0.02745 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10528.562 -10528.562 -10664.507 -10664.507 262.99449 262.99449 67697.237 67697.237 1086.4128 1086.4128 2000 -10539.969 -10539.969 -10669.254 -10669.254 250.1097 250.1097 67681.152 67681.152 968.54273 968.54273 Loop time of 31.8952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.709 ns/day, 8.860 hours/ns, 31.353 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.489 | 31.489 | 31.489 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11152 | 0.11152 | 0.11152 | 0.0 | 0.35 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.25454 | 0.25454 | 0.25454 | 0.0 | 0.80 Other | | 0.04053 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899006 ave 899006 max 899006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899006 Ave neighs/atom = 224.751 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10539.969 -10539.969 -10669.254 -10669.254 250.1097 250.1097 67681.152 67681.152 968.54273 968.54273 3000 -10534.524 -10534.524 -10665.628 -10665.628 253.63025 253.63025 67729.473 67729.473 671.74203 671.74203 Loop time of 34.779 on 1 procs for 1000 steps with 4000 atoms Performance: 2.484 ns/day, 9.661 hours/ns, 28.753 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.339 | 34.339 | 34.339 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098034 | 0.098034 | 0.098034 | 0.0 | 0.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30183 | 0.30183 | 0.30183 | 0.0 | 0.87 Other | | 0.0404 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899372 ave 899372 max 899372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899372 Ave neighs/atom = 224.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10534.524 -10534.524 -10665.628 -10665.628 253.63025 253.63025 67729.473 67729.473 671.74203 671.74203 4000 -10536.739 -10536.739 -10665.661 -10665.661 249.40712 249.40712 67758.713 67758.713 334.9961 334.9961 Loop time of 37.2112 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.336 hours/ns, 26.874 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.723 | 36.723 | 36.723 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11839 | 0.11839 | 0.11839 | 0.0 | 0.32 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.34201 | 0.34201 | 0.34201 | 0.0 | 0.92 Other | | 0.0273 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899324 ave 899324 max 899324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899324 Ave neighs/atom = 224.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10536.739 -10536.739 -10665.661 -10665.661 249.40712 249.40712 67758.713 67758.713 334.9961 334.9961 5000 -10535.892 -10535.892 -10666.39 -10666.39 252.4579 252.4579 67803.156 67803.156 -111.48838 -111.48838 Loop time of 31.0536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.626 hours/ns, 32.202 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.668 | 30.668 | 30.668 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082924 | 0.082924 | 0.082924 | 0.0 | 0.27 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2754 | 0.2754 | 0.2754 | 0.0 | 0.89 Other | | 0.02681 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899080 ave 899080 max 899080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899080 Ave neighs/atom = 224.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.77507573187, Press = 285.411103543456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10535.892 -10535.892 -10666.39 -10666.39 252.4579 252.4579 67803.156 67803.156 -111.48838 -111.48838 6000 -10537.031 -10537.031 -10667.075 -10667.075 251.57753 251.57753 67828.967 67828.967 -494.10036 -494.10036 Loop time of 33.6813 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.356 hours/ns, 29.690 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.195 | 33.195 | 33.195 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13935 | 0.13935 | 0.13935 | 0.0 | 0.41 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30659 | 0.30659 | 0.30659 | 0.0 | 0.91 Other | | 0.04023 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898940 ave 898940 max 898940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898940 Ave neighs/atom = 224.735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.850391595792, Press = 29.9409399605797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10537.031 -10537.031 -10667.075 -10667.075 251.57753 251.57753 67828.967 67828.967 -494.10036 -494.10036 7000 -10534.098 -10534.098 -10664.642 -10664.642 252.54628 252.54628 67868.873 67868.873 -735.23769 -735.23769 Loop time of 32.1175 on 1 procs for 1000 steps with 4000 atoms Performance: 2.690 ns/day, 8.922 hours/ns, 31.136 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.642 | 31.642 | 31.642 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.37 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31009 | 0.31009 | 0.31009 | 0.0 | 0.97 Other | | 0.04565 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898470 ave 898470 max 898470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898470 Ave neighs/atom = 224.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.144636677862, Press = 9.29575670292242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10534.098 -10534.098 -10664.642 -10664.642 252.54628 252.54628 67868.873 67868.873 -735.23769 -735.23769 8000 -10536.513 -10536.513 -10667.615 -10667.615 253.62508 253.62508 67840.918 67840.918 -618.90604 -618.90604 Loop time of 32.9696 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.158 hours/ns, 30.331 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.553 | 32.553 | 32.553 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084372 | 0.084372 | 0.084372 | 0.0 | 0.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30521 | 0.30521 | 0.30521 | 0.0 | 0.93 Other | | 0.02726 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898438 ave 898438 max 898438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898438 Ave neighs/atom = 224.609 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.243981108751, Press = 7.13842642458459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10536.513 -10536.513 -10667.615 -10667.615 253.62508 253.62508 67840.918 67840.918 -618.90604 -618.90604 9000 -10534.762 -10534.762 -10666.6 -10666.6 255.04818 255.04818 67807.718 67807.718 -151.0145 -151.0145 Loop time of 47.2945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.137 hours/ns, 21.144 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.602 | 46.602 | 46.602 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13723 | 0.13723 | 0.13723 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.52763 | 0.52763 | 0.52763 | 0.0 | 1.12 Other | | 0.02747 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898538 ave 898538 max 898538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898538 Ave neighs/atom = 224.635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.287297392571, Press = 5.86084354763586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10534.762 -10534.762 -10666.6 -10666.6 255.04818 255.04818 67807.718 67807.718 -151.0145 -151.0145 10000 -10538.785 -10538.785 -10671.373 -10671.373 256.49913 256.49913 67775.112 67775.112 -83.195765 -83.195765 Loop time of 35.2847 on 1 procs for 1000 steps with 4000 atoms Performance: 2.449 ns/day, 9.801 hours/ns, 28.341 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.872 | 34.872 | 34.872 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071682 | 0.071682 | 0.071682 | 0.0 | 0.20 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.3144 | 0.3144 | 0.3144 | 0.0 | 0.89 Other | | 0.02696 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898788 ave 898788 max 898788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898788 Ave neighs/atom = 224.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.306299019506, Press = 3.37441623049651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10538.785 -10538.785 -10671.373 -10671.373 256.49913 256.49913 67775.112 67775.112 -83.195765 -83.195765 11000 -10535.851 -10535.851 -10666.874 -10666.874 253.47283 253.47283 67777.684 67777.684 100.16389 100.16389 Loop time of 34.2478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.523 ns/day, 9.513 hours/ns, 29.199 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.827 | 33.827 | 33.827 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073186 | 0.073186 | 0.073186 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28942 | 0.28942 | 0.28942 | 0.0 | 0.85 Other | | 0.058 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898714 ave 898714 max 898714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898714 Ave neighs/atom = 224.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.263497772779, Press = 3.81582719787326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10535.851 -10535.851 -10666.874 -10666.874 253.47283 253.47283 67777.684 67777.684 100.16389 100.16389 12000 -10537.487 -10537.487 -10666.926 -10666.926 250.40991 250.40991 67766.022 67766.022 217.51659 217.51659 Loop time of 38.9398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.219 ns/day, 10.817 hours/ns, 25.681 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.48 | 38.48 | 38.48 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086167 | 0.086167 | 0.086167 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.30247 | 0.30247 | 0.30247 | 0.0 | 0.78 Other | | 0.071 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898648 ave 898648 max 898648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898648 Ave neighs/atom = 224.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.021763214518, Press = 4.15140982927034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10537.487 -10537.487 -10666.926 -10666.926 250.40991 250.40991 67766.022 67766.022 217.51659 217.51659 13000 -10537.112 -10537.112 -10666.684 -10666.684 250.66568 250.66568 67757.29 67757.29 258.91812 258.91812 Loop time of 48.5892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.778 ns/day, 13.497 hours/ns, 20.581 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.068 | 48.068 | 48.068 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085685 | 0.085685 | 0.085685 | 0.0 | 0.18 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.38808 | 0.38808 | 0.38808 | 0.0 | 0.80 Other | | 0.04702 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898918 ave 898918 max 898918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898918 Ave neighs/atom = 224.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.006871134701, Press = 2.81482480418023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10537.112 -10537.112 -10666.684 -10666.684 250.66568 250.66568 67757.29 67757.29 258.91812 258.91812 14000 -10539.003 -10539.003 -10669.656 -10669.656 252.75531 252.75531 67750.177 67750.177 215.01718 215.01718 Loop time of 35.4988 on 1 procs for 1000 steps with 4000 atoms Performance: 2.434 ns/day, 9.861 hours/ns, 28.170 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.106 | 35.106 | 35.106 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071323 | 0.071323 | 0.071323 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29461 | 0.29461 | 0.29461 | 0.0 | 0.83 Other | | 0.02692 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898710 ave 898710 max 898710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898710 Ave neighs/atom = 224.678 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.799469785986, Press = 2.80012227458865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10539.003 -10539.003 -10669.656 -10669.656 252.75531 252.75531 67750.177 67750.177 215.01718 215.01718 15000 -10533.777 -10533.777 -10665.204 -10665.204 254.25529 254.25529 67770.722 67770.722 239.44079 239.44079 Loop time of 40.9381 on 1 procs for 1000 steps with 4000 atoms Performance: 2.111 ns/day, 11.372 hours/ns, 24.427 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.396 | 40.396 | 40.396 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12058 | 0.12058 | 0.12058 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39235 | 0.39235 | 0.39235 | 0.0 | 0.96 Other | | 0.02932 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898706 ave 898706 max 898706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898706 Ave neighs/atom = 224.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.81836716985, Press = 3.07690429238059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10533.777 -10533.777 -10665.204 -10665.204 254.25529 254.25529 67770.722 67770.722 239.44079 239.44079 16000 -10533.9 -10533.9 -10667.839 -10667.839 259.11496 259.11496 67770.184 67770.184 158.77897 158.77897 Loop time of 36.3585 on 1 procs for 1000 steps with 4000 atoms Performance: 2.376 ns/day, 10.100 hours/ns, 27.504 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.925 | 35.925 | 35.925 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084655 | 0.084655 | 0.084655 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.30385 | 0.30385 | 0.30385 | 0.0 | 0.84 Other | | 0.04538 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898974 ave 898974 max 898974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898974 Ave neighs/atom = 224.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.788383502795, Press = 5.13517110362071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10533.9 -10533.9 -10667.839 -10667.839 259.11496 259.11496 67770.184 67770.184 158.77897 158.77897 17000 -10534.492 -10534.492 -10665.332 -10665.332 253.11854 253.11854 67775.589 67775.589 204.10251 204.10251 Loop time of 36.8772 on 1 procs for 1000 steps with 4000 atoms Performance: 2.343 ns/day, 10.244 hours/ns, 27.117 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.304 | 36.304 | 36.304 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14265 | 0.14265 | 0.14265 | 0.0 | 0.39 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.40316 | 0.40316 | 0.40316 | 0.0 | 1.09 Other | | 0.02682 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898726 ave 898726 max 898726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898726 Ave neighs/atom = 224.681 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.873720342767, Press = 4.13674443300402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10534.492 -10534.492 -10665.332 -10665.332 253.11854 253.11854 67775.589 67775.589 204.10251 204.10251 18000 -10538.586 -10538.586 -10668.542 -10668.542 251.40891 251.40891 67783.322 67783.322 -90.261088 -90.261088 Loop time of 32.3729 on 1 procs for 1000 steps with 4000 atoms Performance: 2.669 ns/day, 8.992 hours/ns, 30.890 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.95 | 31.95 | 31.95 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071766 | 0.071766 | 0.071766 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32413 | 0.32413 | 0.32413 | 0.0 | 1.00 Other | | 0.02732 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898892 ave 898892 max 898892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898892 Ave neighs/atom = 224.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.828811470184, Press = 1.79076284190856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10538.586 -10538.586 -10668.542 -10668.542 251.40891 251.40891 67783.322 67783.322 -90.261088 -90.261088 19000 -10530.215 -10530.215 -10664.556 -10664.556 259.89194 259.89194 67829.558 67829.558 -244.95718 -244.95718 Loop time of 33.3324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.592 ns/day, 9.259 hours/ns, 30.001 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.857 | 32.857 | 32.857 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12003 | 0.12003 | 0.12003 | 0.0 | 0.36 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32866 | 0.32866 | 0.32866 | 0.0 | 0.99 Other | | 0.02705 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898444 ave 898444 max 898444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898444 Ave neighs/atom = 224.611 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.856854942886, Press = 1.69838969301033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10530.215 -10530.215 -10664.556 -10664.556 259.89194 259.89194 67829.558 67829.558 -244.95718 -244.95718 20000 -10537.306 -10537.306 -10665.533 -10665.533 248.06414 248.06414 67824.583 67824.583 -367.70198 -367.70198 Loop time of 31.3398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.757 ns/day, 8.705 hours/ns, 31.908 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.893 | 30.893 | 30.893 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084484 | 0.084484 | 0.084484 | 0.0 | 0.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33526 | 0.33526 | 0.33526 | 0.0 | 1.07 Other | | 0.02708 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898546 ave 898546 max 898546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898546 Ave neighs/atom = 224.637 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.941098904141, Press = 2.10165651038608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10537.306 -10537.306 -10665.533 -10665.533 248.06414 248.06414 67824.583 67824.583 -367.70198 -367.70198 21000 -10537.025 -10537.025 -10668.742 -10668.742 254.81622 254.81622 67833.725 67833.725 -574.02717 -574.02717 Loop time of 33.4223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.284 hours/ns, 29.920 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.041 | 33.041 | 33.041 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084806 | 0.084806 | 0.084806 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26521 | 0.26521 | 0.26521 | 0.0 | 0.79 Other | | 0.03102 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898588 ave 898588 max 898588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898588 Ave neighs/atom = 224.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.960077132789, Press = 1.10958250217097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10537.025 -10537.025 -10668.742 -10668.742 254.81622 254.81622 67833.725 67833.725 -574.02717 -574.02717 22000 -10535.838 -10535.838 -10666.759 -10666.759 253.27515 253.27515 67847.245 67847.245 -631.70274 -631.70274 Loop time of 34.9268 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.702 hours/ns, 28.631 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.411 | 34.411 | 34.411 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13605 | 0.13605 | 0.13605 | 0.0 | 0.39 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33075 | 0.33075 | 0.33075 | 0.0 | 0.95 Other | | 0.04885 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898516 ave 898516 max 898516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898516 Ave neighs/atom = 224.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.922669282144, Press = 0.407220858261798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10535.838 -10535.838 -10666.759 -10666.759 253.27515 253.27515 67847.245 67847.245 -631.70274 -631.70274 23000 -10536.524 -10536.524 -10667.149 -10667.149 252.70387 252.70387 67870.751 67870.751 -850.46413 -850.46413 Loop time of 35.1454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.458 ns/day, 9.763 hours/ns, 28.453 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.67 | 34.67 | 34.67 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11086 | 0.11086 | 0.11086 | 0.0 | 0.32 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3243 | 0.3243 | 0.3243 | 0.0 | 0.92 Other | | 0.04045 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898316 ave 898316 max 898316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898316 Ave neighs/atom = 224.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.931012457326, Press = 0.440195618639829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10536.524 -10536.524 -10667.149 -10667.149 252.70387 252.70387 67870.751 67870.751 -850.46413 -850.46413 24000 -10532.911 -10532.911 -10663.826 -10663.826 253.26448 253.26448 67940.423 67940.423 -1379.0634 -1379.0634 Loop time of 32.3367 on 1 procs for 1000 steps with 4000 atoms Performance: 2.672 ns/day, 8.982 hours/ns, 30.925 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.915 | 31.915 | 31.915 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083344 | 0.083344 | 0.083344 | 0.0 | 0.26 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.29894 | 0.29894 | 0.29894 | 0.0 | 0.92 Other | | 0.03982 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898160 ave 898160 max 898160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898160 Ave neighs/atom = 224.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.980583792277, Press = 0.567993067095856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10532.911 -10532.911 -10663.826 -10663.826 253.26448 253.26448 67940.423 67940.423 -1379.0634 -1379.0634 25000 -10535.532 -10535.532 -10666.475 -10666.475 253.31855 253.31855 68009.838 68009.838 -2221.0548 -2221.0548 Loop time of 32.1354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.689 ns/day, 8.926 hours/ns, 31.118 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.72 | 31.72 | 31.72 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083887 | 0.083887 | 0.083887 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28586 | 0.28586 | 0.28586 | 0.0 | 0.89 Other | | 0.04518 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897768 ave 897768 max 897768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897768 Ave neighs/atom = 224.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.096616303407, Press = 0.651845091201874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10535.532 -10535.532 -10666.475 -10666.475 253.31855 253.31855 68009.838 68009.838 -2221.0548 -2221.0548 26000 -10534.773 -10534.773 -10665.272 -10665.272 252.45861 252.45861 67901.617 67901.617 -1085.4203 -1085.4203 Loop time of 34.1385 on 1 procs for 1000 steps with 4000 atoms Performance: 2.531 ns/day, 9.483 hours/ns, 29.292 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.682 | 33.682 | 33.682 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086082 | 0.086082 | 0.086082 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.34266 | 0.34266 | 0.34266 | 0.0 | 1.00 Other | | 0.02723 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897662 ave 897662 max 897662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897662 Ave neighs/atom = 224.416 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.08156001608, Press = 0.797143617325606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10534.773 -10534.773 -10665.272 -10665.272 252.45861 252.45861 67901.617 67901.617 -1085.4203 -1085.4203 27000 -10535.759 -10535.759 -10663.781 -10663.781 247.66829 247.66829 67858.733 67858.733 -584.2543 -584.2543 Loop time of 30.3624 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.434 hours/ns, 32.936 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.961 | 29.961 | 29.961 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084151 | 0.084151 | 0.084151 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28968 | 0.28968 | 0.28968 | 0.0 | 0.95 Other | | 0.02713 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898082 ave 898082 max 898082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898082 Ave neighs/atom = 224.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.090664109472, Press = 0.977504587801437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10535.759 -10535.759 -10663.781 -10663.781 247.66829 247.66829 67858.733 67858.733 -584.2543 -584.2543 28000 -10539.148 -10539.148 -10667.23 -10667.23 247.7834 247.7834 67828.774 67828.774 -521.89773 -521.89773 Loop time of 30.6998 on 1 procs for 1000 steps with 4000 atoms Performance: 2.814 ns/day, 8.528 hours/ns, 32.574 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.312 | 30.312 | 30.312 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092941 | 0.092941 | 0.092941 | 0.0 | 0.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.26843 | 0.26843 | 0.26843 | 0.0 | 0.87 Other | | 0.0268 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898328 ave 898328 max 898328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898328 Ave neighs/atom = 224.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.086132861556, Press = 0.565757907193993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10539.148 -10539.148 -10667.23 -10667.23 247.7834 247.7834 67828.774 67828.774 -521.89773 -521.89773 29000 -10536.274 -10536.274 -10667.568 -10667.568 253.99728 253.99728 67844.872 67844.872 -627.76042 -627.76042 Loop time of 29.9335 on 1 procs for 1000 steps with 4000 atoms Performance: 2.886 ns/day, 8.315 hours/ns, 33.407 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.518 | 29.518 | 29.518 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075817 | 0.075817 | 0.075817 | 0.0 | 0.25 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.29938 | 0.29938 | 0.29938 | 0.0 | 1.00 Other | | 0.04043 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898472 ave 898472 max 898472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898472 Ave neighs/atom = 224.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.129931208116, Press = 0.236094285105011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10536.274 -10536.274 -10667.568 -10667.568 253.99728 253.99728 67844.872 67844.872 -627.76042 -627.76042 30000 -10532.224 -10532.224 -10664.857 -10664.857 256.58672 256.58672 67838.697 67838.697 -429.7739 -429.7739 Loop time of 29.979 on 1 procs for 1000 steps with 4000 atoms Performance: 2.882 ns/day, 8.327 hours/ns, 33.357 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.602 | 29.602 | 29.602 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085724 | 0.085724 | 0.085724 | 0.0 | 0.29 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26287 | 0.26287 | 0.26287 | 0.0 | 0.88 Other | | 0.02878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898538 ave 898538 max 898538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898538 Ave neighs/atom = 224.635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.160944329656, Press = 0.507189372173152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10532.224 -10532.224 -10664.857 -10664.857 256.58672 256.58672 67838.697 67838.697 -429.7739 -429.7739 31000 -10537.642 -10537.642 -10667.691 -10667.691 251.5896 251.5896 67807.468 67807.468 -284.33944 -284.33944 Loop time of 29.6467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.914 ns/day, 8.235 hours/ns, 33.731 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.29 | 29.29 | 29.29 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084628 | 0.084628 | 0.084628 | 0.0 | 0.29 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.2321 | 0.2321 | 0.2321 | 0.0 | 0.78 Other | | 0.03998 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898340 ave 898340 max 898340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898340 Ave neighs/atom = 224.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195380587648, Press = 0.391910965270218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10537.642 -10537.642 -10667.691 -10667.691 251.5896 251.5896 67807.468 67807.468 -284.33944 -284.33944 32000 -10536.289 -10536.289 -10664.296 -10664.296 247.63842 247.63842 67820.414 67820.414 -296.10856 -296.10856 Loop time of 29.0866 on 1 procs for 1000 steps with 4000 atoms Performance: 2.970 ns/day, 8.080 hours/ns, 34.380 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.687 | 28.687 | 28.687 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08359 | 0.08359 | 0.08359 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.26006 | 0.26006 | 0.26006 | 0.0 | 0.89 Other | | 0.05604 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898530 ave 898530 max 898530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898530 Ave neighs/atom = 224.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.20154487256, Press = 0.278677690617248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10536.289 -10536.289 -10664.296 -10664.296 247.63842 247.63842 67820.414 67820.414 -296.10856 -296.10856 33000 -10536.095 -10536.095 -10665.686 -10665.686 250.70202 250.70202 67840.741 67840.741 -465.38756 -465.38756 Loop time of 27.8927 on 1 procs for 1000 steps with 4000 atoms Performance: 3.098 ns/day, 7.748 hours/ns, 35.852 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.484 | 27.484 | 27.484 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084245 | 0.084245 | 0.084245 | 0.0 | 0.30 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.29709 | 0.29709 | 0.29709 | 0.0 | 1.07 Other | | 0.02736 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898364 ave 898364 max 898364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898364 Ave neighs/atom = 224.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191036175466, Press = 0.327373125115562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10536.095 -10536.095 -10665.686 -10665.686 250.70202 250.70202 67840.741 67840.741 -465.38756 -465.38756 34000 -10540.109 -10540.109 -10669.071 -10669.071 249.48559 249.48559 67793.262 67793.262 -213.12242 -213.12242 Loop time of 27.6655 on 1 procs for 1000 steps with 4000 atoms Performance: 3.123 ns/day, 7.685 hours/ns, 36.146 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.333 | 27.333 | 27.333 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071523 | 0.071523 | 0.071523 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2337 | 0.2337 | 0.2337 | 0.0 | 0.84 Other | | 0.02751 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898484 ave 898484 max 898484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898484 Ave neighs/atom = 224.621 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.153641784291, Press = 0.291321685727044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10540.109 -10540.109 -10669.071 -10669.071 249.48559 249.48559 67793.262 67793.262 -213.12242 -213.12242 35000 -10533.851 -10533.851 -10667.325 -10667.325 258.21302 258.21302 67799.278 67799.278 -79.089273 -79.089273 Loop time of 26.4132 on 1 procs for 1000 steps with 4000 atoms Performance: 3.271 ns/day, 7.337 hours/ns, 37.860 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.071 | 26.071 | 26.071 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070821 | 0.070821 | 0.070821 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24401 | 0.24401 | 0.24401 | 0.0 | 0.92 Other | | 0.02721 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898778 ave 898778 max 898778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898778 Ave neighs/atom = 224.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.114666311102, Press = 0.630647553459189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10533.851 -10533.851 -10667.325 -10667.325 258.21302 258.21302 67799.278 67799.278 -79.089273 -79.089273 36000 -10538.469 -10538.469 -10668.261 -10668.261 251.09099 251.09099 67801.67 67801.67 -208.26697 -208.26697 Loop time of 27.9498 on 1 procs for 1000 steps with 4000 atoms Performance: 3.091 ns/day, 7.764 hours/ns, 35.778 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.596 | 27.596 | 27.596 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08395 | 0.08395 | 0.08395 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24303 | 0.24303 | 0.24303 | 0.0 | 0.87 Other | | 0.02716 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898748 ave 898748 max 898748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898748 Ave neighs/atom = 224.687 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.094643307729, Press = 0.867138992671367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10538.469 -10538.469 -10668.261 -10668.261 251.09099 251.09099 67801.67 67801.67 -208.26697 -208.26697 37000 -10538.025 -10538.025 -10669.316 -10669.316 253.9929 253.9929 67792.123 67792.123 -222.04975 -222.04975 Loop time of 28.8492 on 1 procs for 1000 steps with 4000 atoms Performance: 2.995 ns/day, 8.014 hours/ns, 34.663 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.502 | 28.502 | 28.502 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07194 | 0.07194 | 0.07194 | 0.0 | 0.25 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.24729 | 0.24729 | 0.24729 | 0.0 | 0.86 Other | | 0.0275 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898912 ave 898912 max 898912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898912 Ave neighs/atom = 224.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.105893812822, Press = 0.579381736652277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10538.025 -10538.025 -10669.316 -10669.316 253.9929 253.9929 67792.123 67792.123 -222.04975 -222.04975 38000 -10539.917 -10539.917 -10667.833 -10667.833 247.46183 247.46183 67788.655 67788.655 -139.92896 -139.92896 Loop time of 28.998 on 1 procs for 1000 steps with 4000 atoms Performance: 2.980 ns/day, 8.055 hours/ns, 34.485 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.65 | 28.65 | 28.65 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071011 | 0.071011 | 0.071011 | 0.0 | 0.24 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.24345 | 0.24345 | 0.24345 | 0.0 | 0.84 Other | | 0.03395 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898716 ave 898716 max 898716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898716 Ave neighs/atom = 224.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.060640983502, Press = 0.720704693549929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10539.917 -10539.917 -10667.833 -10667.833 247.46183 247.46183 67788.655 67788.655 -139.92896 -139.92896 39000 -10537.254 -10537.254 -10667.833 -10667.833 252.61348 252.61348 67823.657 67823.657 -447.16342 -447.16342 Loop time of 28.7391 on 1 procs for 1000 steps with 4000 atoms Performance: 3.006 ns/day, 7.983 hours/ns, 34.796 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.39 | 28.39 | 28.39 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079241 | 0.079241 | 0.079241 | 0.0 | 0.28 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.24191 | 0.24191 | 0.24191 | 0.0 | 0.84 Other | | 0.02789 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898776 ave 898776 max 898776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898776 Ave neighs/atom = 224.694 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.046169756654, Press = 0.608699729760343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10537.254 -10537.254 -10667.833 -10667.833 252.61348 252.61348 67823.657 67823.657 -447.16342 -447.16342 40000 -10536.245 -10536.245 -10666.175 -10666.175 251.35891 251.35891 67908.919 67908.919 -1236.0698 -1236.0698 Loop time of 27.3867 on 1 procs for 1000 steps with 4000 atoms Performance: 3.155 ns/day, 7.607 hours/ns, 36.514 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.043 | 27.043 | 27.043 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0716 | 0.0716 | 0.0716 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24166 | 0.24166 | 0.24166 | 0.0 | 0.88 Other | | 0.03045 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898346 ave 898346 max 898346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898346 Ave neighs/atom = 224.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.018646869891, Press = 1.06749319158699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10536.245 -10536.245 -10666.175 -10666.175 251.35891 251.35891 67908.919 67908.919 -1236.0698 -1236.0698 41000 -10536.547 -10536.547 -10665.944 -10665.944 250.32612 250.32612 67895.032 67895.032 -1100.556 -1100.556 Loop time of 27.4495 on 1 procs for 1000 steps with 4000 atoms Performance: 3.148 ns/day, 7.625 hours/ns, 36.431 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.094 | 27.094 | 27.094 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071074 | 0.071074 | 0.071074 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.24462 | 0.24462 | 0.24462 | 0.0 | 0.89 Other | | 0.03994 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898046 ave 898046 max 898046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898046 Ave neighs/atom = 224.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.020016659211, Press = 0.786711546193223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10536.547 -10536.547 -10665.944 -10665.944 250.32612 250.32612 67895.032 67895.032 -1100.556 -1100.556 42000 -10535.259 -10535.259 -10665.071 -10665.071 251.12986 251.12986 67863.006 67863.006 -718.646 -718.646 Loop time of 25.8977 on 1 procs for 1000 steps with 4000 atoms Performance: 3.336 ns/day, 7.194 hours/ns, 38.614 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.557 | 25.557 | 25.557 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081093 | 0.081093 | 0.081093 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23219 | 0.23219 | 0.23219 | 0.0 | 0.90 Other | | 0.02703 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898088 ave 898088 max 898088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898088 Ave neighs/atom = 224.522 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.001951216893, Press = 0.683334687785313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10535.259 -10535.259 -10665.071 -10665.071 251.12986 251.12986 67863.006 67863.006 -718.646 -718.646 43000 -10535.824 -10535.824 -10668.225 -10668.225 256.13831 256.13831 67818.718 67818.718 -412.56846 -412.56846 Loop time of 26.1719 on 1 procs for 1000 steps with 4000 atoms Performance: 3.301 ns/day, 7.270 hours/ns, 38.209 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.837 | 25.837 | 25.837 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070509 | 0.070509 | 0.070509 | 0.0 | 0.27 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.2312 | 0.2312 | 0.2312 | 0.0 | 0.88 Other | | 0.03296 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898224 ave 898224 max 898224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898224 Ave neighs/atom = 224.556 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.990446633975, Press = 0.445235269696951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10535.824 -10535.824 -10668.225 -10668.225 256.13831 256.13831 67818.718 67818.718 -412.56846 -412.56846 44000 -10533 -10533 -10662.329 -10662.329 250.19649 250.19649 67861.331 67861.331 -553.02086 -553.02086 Loop time of 25.2286 on 1 procs for 1000 steps with 4000 atoms Performance: 3.425 ns/day, 7.008 hours/ns, 39.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.899 | 24.899 | 24.899 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070851 | 0.070851 | 0.070851 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23163 | 0.23163 | 0.23163 | 0.0 | 0.92 Other | | 0.02698 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898456 ave 898456 max 898456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898456 Ave neighs/atom = 224.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.972766246173, Press = 0.307402975269024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10533 -10533 -10662.329 -10662.329 250.19649 250.19649 67861.331 67861.331 -553.02086 -553.02086 45000 -10537.17 -10537.17 -10667.177 -10667.177 251.50676 251.50676 67986.415 67986.415 -2073.504 -2073.504 Loop time of 25.3721 on 1 procs for 1000 steps with 4000 atoms Performance: 3.405 ns/day, 7.048 hours/ns, 39.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.04 | 25.04 | 25.04 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071003 | 0.071003 | 0.071003 | 0.0 | 0.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23388 | 0.23388 | 0.23388 | 0.0 | 0.92 Other | | 0.02736 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898628 ave 898628 max 898628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898628 Ave neighs/atom = 224.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.007436536336, Press = 0.39554441056256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10537.17 -10537.17 -10667.177 -10667.177 251.50676 251.50676 67986.415 67986.415 -2073.504 -2073.504 46000 -10533.036 -10533.036 -10664.094 -10664.094 253.53963 253.53963 67912.843 67912.843 -1144.2853 -1144.2853 Loop time of 24.9252 on 1 procs for 1000 steps with 4000 atoms Performance: 3.466 ns/day, 6.924 hours/ns, 40.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.598 | 24.598 | 24.598 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070279 | 0.070279 | 0.070279 | 0.0 | 0.28 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.22985 | 0.22985 | 0.22985 | 0.0 | 0.92 Other | | 0.02683 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897698 ave 897698 max 897698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897698 Ave neighs/atom = 224.424 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.032799040764, Press = 0.314993186133695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10533.036 -10533.036 -10664.094 -10664.094 253.53963 253.53963 67912.843 67912.843 -1144.2853 -1144.2853 47000 -10538.291 -10538.291 -10666.798 -10666.798 248.60583 248.60583 67852.933 67852.933 -747.40277 -747.40277 Loop time of 25.4544 on 1 procs for 1000 steps with 4000 atoms Performance: 3.394 ns/day, 7.071 hours/ns, 39.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.121 | 25.121 | 25.121 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071916 | 0.071916 | 0.071916 | 0.0 | 0.28 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23421 | 0.23421 | 0.23421 | 0.0 | 0.92 Other | | 0.02728 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897944 ave 897944 max 897944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897944 Ave neighs/atom = 224.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.035186740071, Press = 0.281265058040663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10538.291 -10538.291 -10666.798 -10666.798 248.60583 248.60583 67852.933 67852.933 -747.40277 -747.40277 48000 -10535.136 -10535.136 -10665.566 -10665.566 252.32481 252.32481 67858.742 67858.742 -613.35003 -613.35003 Loop time of 25.2989 on 1 procs for 1000 steps with 4000 atoms Performance: 3.415 ns/day, 7.027 hours/ns, 39.527 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.967 | 24.967 | 24.967 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070997 | 0.070997 | 0.070997 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23372 | 0.23372 | 0.23372 | 0.0 | 0.92 Other | | 0.02758 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898328 ave 898328 max 898328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898328 Ave neighs/atom = 224.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.010591440601, Press = 0.276277863035577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10535.136 -10535.136 -10665.566 -10665.566 252.32481 252.32481 67858.742 67858.742 -613.35003 -613.35003 49000 -10540.489 -10540.489 -10668.11 -10668.11 246.89095 246.89095 67843.159 67843.159 -671.84667 -671.84667 Loop time of 25.2813 on 1 procs for 1000 steps with 4000 atoms Performance: 3.418 ns/day, 7.023 hours/ns, 39.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.948 | 24.948 | 24.948 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071914 | 0.071914 | 0.071914 | 0.0 | 0.28 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.23386 | 0.23386 | 0.23386 | 0.0 | 0.93 Other | | 0.02729 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898452 ave 898452 max 898452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898452 Ave neighs/atom = 224.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.004453161756, Press = 0.237167721130315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10540.489 -10540.489 -10668.11 -10668.11 246.89095 246.89095 67843.159 67843.159 -671.84667 -671.84667 50000 -10535.212 -10535.212 -10667.104 -10667.104 255.15402 255.15402 67886.009 67886.009 -1032.4042 -1032.4042 Loop time of 25.2926 on 1 procs for 1000 steps with 4000 atoms Performance: 3.416 ns/day, 7.026 hours/ns, 39.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.964 | 24.964 | 24.964 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07042 | 0.07042 | 0.07042 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23143 | 0.23143 | 0.23143 | 0.0 | 0.92 Other | | 0.02711 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898364 ave 898364 max 898364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898364 Ave neighs/atom = 224.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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