# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.070152866840363*${_u_distance} variable latticeconst_converted equal 6.070152866840363*1 lattice fcc ${latticeconst_converted} lattice fcc 6.07015286684036 Lattice spacing in x,y,z = 6.07015 6.07015 6.07015 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (60.7015 60.7015 60.7015) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000998974 secs variable mass_converted equal 87.62*${_u_mass} variable mass_converted equal 87.62*1 kim_interactions Sr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_004 pair_coeff * * Sr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 87.62 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 223665.440515879 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 223665.440515879/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 223665.440515879/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 223665.440515879/(1*1*${_u_distance}) variable V0_metal equal 223665.440515879/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 223665.440515879*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 223665.440515879 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5961 ghost atom cutoff = 20.5961 binsize = 10.298, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6760.5459 -6760.5459 -6922.4167 -6922.4167 313.15 313.15 223665.44 223665.44 773.01722 773.01722 1000 -6578.9647 -6578.9647 -6741.8263 -6741.8263 315.06699 315.06699 229434.02 229434.02 -150.21062 -150.21062 Loop time of 124.113 on 1 procs for 1000 steps with 4000 atoms Performance: 0.696 ns/day, 34.476 hours/ns, 8.057 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.55 | 122.55 | 122.55 | 0.0 | 98.74 Neigh | 0.98522 | 0.98522 | 0.98522 | 0.0 | 0.79 Comm | 0.19262 | 0.19262 | 0.19262 | 0.0 | 0.16 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.34426 | 0.34426 | 0.34426 | 0.0 | 0.28 Other | | 0.04349 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54394e+06 ave 2.54394e+06 max 2.54394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2543940 Ave neighs/atom = 635.985 Neighbor list builds = 7 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6578.9647 -6578.9647 -6741.8263 -6741.8263 315.06699 315.06699 229434.02 229434.02 -150.21062 -150.21062 2000 -6587.2123 -6587.2123 -6752.5511 -6752.5511 319.85912 319.85912 229010.26 229010.26 -54.484569 -54.484569 Loop time of 112.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.382 hours/ns, 8.852 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.65 | 111.65 | 111.65 | 0.0 | 98.82 Neigh | 0.89447 | 0.89447 | 0.89447 | 0.0 | 0.79 Comm | 0.11994 | 0.11994 | 0.11994 | 0.0 | 0.11 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.2706 | 0.2706 | 0.2706 | 0.0 | 0.24 Other | | 0.04398 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54386e+06 ave 2.54386e+06 max 2.54386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2543862 Ave neighs/atom = 635.966 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6587.2123 -6587.2123 -6752.5511 -6752.5511 319.85912 319.85912 229010.26 229010.26 -54.484569 -54.484569 3000 -6595.1343 -6595.1343 -6761.1106 -6761.1106 321.09249 321.09249 228723.52 228723.52 9.4709738 9.4709738 Loop time of 127.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.484 hours/ns, 7.828 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.28 | 126.28 | 126.28 | 0.0 | 98.86 Neigh | 0.91071 | 0.91071 | 0.91071 | 0.0 | 0.71 Comm | 0.22283 | 0.22283 | 0.22283 | 0.0 | 0.17 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.28218 | 0.28218 | 0.28218 | 0.0 | 0.22 Other | | 0.04409 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54784e+06 ave 2.54784e+06 max 2.54784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547836 Ave neighs/atom = 636.959 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6595.1343 -6595.1343 -6761.1106 -6761.1106 321.09249 321.09249 228723.52 228723.52 9.4709738 9.4709738 4000 -6602.3479 -6602.3479 -6758.2924 -6758.2924 301.68526 301.68526 228643.97 228643.97 26.877917 26.877917 Loop time of 120.876 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.577 hours/ns, 8.273 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.46 | 119.46 | 119.46 | 0.0 | 98.83 Neigh | 0.91116 | 0.91116 | 0.91116 | 0.0 | 0.75 Comm | 0.16465 | 0.16465 | 0.16465 | 0.0 | 0.14 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.29379 | 0.29379 | 0.29379 | 0.0 | 0.24 Other | | 0.04272 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54938e+06 ave 2.54938e+06 max 2.54938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549376 Ave neighs/atom = 637.344 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6602.3479 -6602.3479 -6758.2924 -6758.2924 301.68526 301.68526 228643.97 228643.97 26.877917 26.877917 5000 -6588.5067 -6588.5067 -6751.3533 -6751.3533 315.0379 315.0379 228925.52 228925.52 1.5272553 1.5272553 Loop time of 123.892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.414 hours/ns, 8.072 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.52 | 122.52 | 122.52 | 0.0 | 98.89 Neigh | 0.8648 | 0.8648 | 0.8648 | 0.0 | 0.70 Comm | 0.17964 | 0.17964 | 0.17964 | 0.0 | 0.15 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.29596 | 0.29596 | 0.29596 | 0.0 | 0.24 Other | | 0.03066 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54442e+06 ave 2.54442e+06 max 2.54442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2544420 Ave neighs/atom = 636.105 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 319.510429450118, Press = -58.1094905044882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6588.5067 -6588.5067 -6751.3533 -6751.3533 315.0379 315.0379 228925.52 228925.52 1.5272553 1.5272553 6000 -6599.0242 -6599.0242 -6755.532 -6755.532 302.775 302.775 228584.07 228584.07 87.542062 87.542062 Loop time of 111.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.938 hours/ns, 8.979 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.99 | 109.99 | 109.99 | 0.0 | 98.76 Neigh | 0.89193 | 0.89193 | 0.89193 | 0.0 | 0.80 Comm | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.13 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.3001 | 0.3001 | 0.3001 | 0.0 | 0.27 Other | | 0.04426 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55041e+06 ave 2.55041e+06 max 2.55041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550408 Ave neighs/atom = 637.602 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.846327946187, Press = 4.3962375651411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6599.0242 -6599.0242 -6755.532 -6755.532 302.775 302.775 228584.07 228584.07 87.542062 87.542062 7000 -6585.3291 -6585.3291 -6754.4267 -6754.4267 327.13084 327.13084 229426.32 229426.32 -257.58873 -257.58873 Loop time of 118.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.965 hours/ns, 8.427 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.24 | 117.24 | 117.24 | 0.0 | 98.79 Neigh | 0.96901 | 0.96901 | 0.96901 | 0.0 | 0.82 Comm | 0.12821 | 0.12821 | 0.12821 | 0.0 | 0.11 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29205 | 0.29205 | 0.29205 | 0.0 | 0.25 Other | | 0.04394 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54184e+06 ave 2.54184e+06 max 2.54184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2541836 Ave neighs/atom = 635.459 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.248576032212, Press = -4.34493643609878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6585.3291 -6585.3291 -6754.4267 -6754.4267 327.13084 327.13084 229426.32 229426.32 -257.58873 -257.58873 8000 -6594.7949 -6594.7949 -6756.1651 -6756.1651 312.18158 312.18158 228144.72 228144.72 322.35509 322.35509 Loop time of 122.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.091 hours/ns, 8.148 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.05 | 121.05 | 121.05 | 0.0 | 98.63 Neigh | 1.2071 | 1.2071 | 1.2071 | 0.0 | 0.98 Comm | 0.16722 | 0.16722 | 0.16722 | 0.0 | 0.14 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.27542 | 0.27542 | 0.27542 | 0.0 | 0.22 Other | | 0.03051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55111e+06 ave 2.55111e+06 max 2.55111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551110 Ave neighs/atom = 637.778 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.396146661253, Press = -0.448688549064489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6594.7949 -6594.7949 -6756.1651 -6756.1651 312.18158 312.18158 228144.72 228144.72 322.35509 322.35509 9000 -6590.7033 -6590.7033 -6752.0871 -6752.0871 312.20809 312.20809 229223 229223 -170.9185 -170.9185 Loop time of 114.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.816 hours/ns, 8.731 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.29 | 113.29 | 113.29 | 0.0 | 98.91 Neigh | 0.7362 | 0.7362 | 0.7362 | 0.0 | 0.64 Comm | 0.13793 | 0.13793 | 0.13793 | 0.0 | 0.12 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.34048 | 0.34048 | 0.34048 | 0.0 | 0.30 Other | | 0.03069 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55214e+06 ave 2.55214e+06 max 2.55214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552136 Ave neighs/atom = 638.034 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.429008491324, Press = 1.36507516150892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6590.7033 -6590.7033 -6752.0871 -6752.0871 312.20809 312.20809 229223 229223 -170.9185 -170.9185 10000 -6592.4197 -6592.4197 -6754.6772 -6754.6772 313.89816 313.89816 228764.34 228764.34 31.200981 31.200981 Loop time of 113.219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.450 hours/ns, 8.832 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.83 | 111.83 | 111.83 | 0.0 | 98.78 Neigh | 0.85406 | 0.85406 | 0.85406 | 0.0 | 0.75 Comm | 0.18927 | 0.18927 | 0.18927 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30472 | 0.30472 | 0.30472 | 0.0 | 0.27 Other | | 0.03615 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54405e+06 ave 2.54405e+06 max 2.54405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2544046 Ave neighs/atom = 636.011 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.298022055825, Press = -1.475301155186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6592.4197 -6592.4197 -6754.6772 -6754.6772 313.89816 313.89816 228764.34 228764.34 31.200981 31.200981 11000 -6590.7342 -6590.7342 -6754.3779 -6754.3779 316.57989 316.57989 228771.55 228771.55 42.469763 42.469763 Loop time of 132.472 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.798 hours/ns, 7.549 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.69 | 130.69 | 130.69 | 0.0 | 98.65 Neigh | 1.229 | 1.229 | 1.229 | 0.0 | 0.93 Comm | 0.18951 | 0.18951 | 0.18951 | 0.0 | 0.14 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.3245 | 0.3245 | 0.3245 | 0.0 | 0.24 Other | | 0.04356 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54778e+06 ave 2.54778e+06 max 2.54778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547780 Ave neighs/atom = 636.945 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.445881534108, Press = 0.5364569985275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6590.7342 -6590.7342 -6754.3779 -6754.3779 316.57989 316.57989 228771.55 228771.55 42.469763 42.469763 12000 -6584.8944 -6584.8944 -6751.0408 -6751.0408 321.42145 321.42145 229158.16 229158.16 -105.05891 -105.05891 Loop time of 109.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.442 hours/ns, 9.125 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.4 | 108.4 | 108.4 | 0.0 | 98.91 Neigh | 0.75325 | 0.75325 | 0.75325 | 0.0 | 0.69 Comm | 0.13352 | 0.13352 | 0.13352 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27605 | 0.27605 | 0.27605 | 0.0 | 0.25 Other | | 0.03097 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54435e+06 ave 2.54435e+06 max 2.54435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2544348 Ave neighs/atom = 636.087 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.433377117983, Press = -0.587688647858885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6584.8944 -6584.8944 -6751.0408 -6751.0408 321.42145 321.42145 229158.16 229158.16 -105.05891 -105.05891 13000 -6592.7259 -6592.7259 -6756.9439 -6756.9439 317.69089 317.69089 228197.02 228197.02 302.36555 302.36555 Loop time of 122.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.958 hours/ns, 8.180 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.98 | 120.98 | 120.98 | 0.0 | 98.97 Neigh | 0.75736 | 0.75736 | 0.75736 | 0.0 | 0.62 Comm | 0.14019 | 0.14019 | 0.14019 | 0.0 | 0.11 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.3217 | 0.3217 | 0.3217 | 0.0 | 0.26 Other | | 0.04385 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54185e+06 ave 2.54185e+06 max 2.54185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2541848 Ave neighs/atom = 635.462 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.609812156583, Press = -0.44026919537808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6592.7259 -6592.7259 -6756.9439 -6756.9439 317.69089 317.69089 228197.02 228197.02 302.36555 302.36555 14000 -6590.1598 -6590.1598 -6754.0558 -6754.0558 317.06789 317.06789 229167.79 229167.79 -160.44531 -160.44531 Loop time of 111.703 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.029 hours/ns, 8.952 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.5 | 110.5 | 110.5 | 0.0 | 98.92 Neigh | 0.74065 | 0.74065 | 0.74065 | 0.0 | 0.66 Comm | 0.16208 | 0.16208 | 0.16208 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27021 | 0.27021 | 0.27021 | 0.0 | 0.24 Other | | 0.03061 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55009e+06 ave 2.55009e+06 max 2.55009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550092 Ave neighs/atom = 637.523 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.498809681581, Press = 1.4574496239821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6590.1598 -6590.1598 -6754.0558 -6754.0558 317.06789 317.06789 229167.79 229167.79 -160.44531 -160.44531 15000 -6594.3465 -6594.3465 -6753.4454 -6753.4454 307.78759 307.78759 228837.64 228837.64 -12.360861 -12.360861 Loop time of 114.381 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.772 hours/ns, 8.743 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.11 | 113.11 | 113.11 | 0.0 | 98.89 Neigh | 0.75868 | 0.75868 | 0.75868 | 0.0 | 0.66 Comm | 0.17187 | 0.17187 | 0.17187 | 0.0 | 0.15 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.28187 | 0.28187 | 0.28187 | 0.0 | 0.25 Other | | 0.05658 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54538e+06 ave 2.54538e+06 max 2.54538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545382 Ave neighs/atom = 636.346 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.551355212636, Press = -0.745802145908602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6594.3465 -6594.3465 -6753.4454 -6753.4454 307.78759 307.78759 228837.64 228837.64 -12.360861 -12.360861 16000 -6593.1273 -6593.1273 -6753.7634 -6753.7634 310.76126 310.76126 228564.03 228564.03 131.92331 131.92331 Loop time of 110.405 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.668 hours/ns, 9.058 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.23 | 109.23 | 109.23 | 0.0 | 98.93 Neigh | 0.70688 | 0.70688 | 0.70688 | 0.0 | 0.64 Comm | 0.17237 | 0.17237 | 0.17237 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25438 | 0.25438 | 0.25438 | 0.0 | 0.23 Other | | 0.04274 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54916e+06 ave 2.54916e+06 max 2.54916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549164 Ave neighs/atom = 637.291 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.372718909854, Press = 0.388058267868877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6593.1273 -6593.1273 -6753.7634 -6753.7634 310.76126 310.76126 228564.03 228564.03 131.92331 131.92331 17000 -6594.8888 -6594.8888 -6755.2289 -6755.2289 310.18877 310.18877 229104.59 229104.59 -153.3608 -153.3608 Loop time of 102.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.527 hours/ns, 9.737 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.23 | 101.23 | 101.23 | 0.0 | 98.57 Neigh | 1.0086 | 1.0086 | 1.0086 | 0.0 | 0.98 Comm | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.15 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.28277 | 0.28277 | 0.28277 | 0.0 | 0.28 Other | | 0.03072 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54477e+06 ave 2.54477e+06 max 2.54477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2544774 Ave neighs/atom = 636.193 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.366901571688, Press = -0.0699735199824302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6594.8888 -6594.8888 -6755.2289 -6755.2289 310.18877 310.18877 229104.59 229104.59 -153.3608 -153.3608 18000 -6593.1291 -6593.1291 -6753.6384 -6753.6384 310.51621 310.51621 228621.36 228621.36 105.79677 105.79677 Loop time of 110.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.603 hours/ns, 9.077 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.89 | 108.89 | 108.89 | 0.0 | 98.84 Neigh | 0.82081 | 0.82081 | 0.82081 | 0.0 | 0.75 Comm | 0.17393 | 0.17393 | 0.17393 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25576 | 0.25576 | 0.25576 | 0.0 | 0.23 Other | | 0.03049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54485e+06 ave 2.54485e+06 max 2.54485e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2544846 Ave neighs/atom = 636.212 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.355363753475, Press = -0.275713113857419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6593.1291 -6593.1291 -6753.6384 -6753.6384 310.51621 310.51621 228621.36 228621.36 105.79677 105.79677 19000 -6591.1612 -6591.1612 -6752.8398 -6752.8398 312.77826 312.77826 228794.86 228794.86 31.057315 31.057315 Loop time of 111.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 31.003 hours/ns, 8.960 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.17 | 110.17 | 110.17 | 0.0 | 98.71 Neigh | 0.90265 | 0.90265 | 0.90265 | 0.0 | 0.81 Comm | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.14 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.33557 | 0.33557 | 0.33557 | 0.0 | 0.30 Other | | 0.04406 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54691e+06 ave 2.54691e+06 max 2.54691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546906 Ave neighs/atom = 636.726 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.37486365267, Press = 0.0865193066879047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6591.1612 -6591.1612 -6752.8398 -6752.8398 312.77826 312.77826 228794.86 228794.86 31.057315 31.057315 20000 -6599.2708 -6599.2708 -6755.6337 -6755.6337 302.49475 302.49475 228707.25 228707.25 21.439381 21.439381 Loop time of 108.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.021 hours/ns, 9.253 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.76 | 106.76 | 106.76 | 0.0 | 98.79 Neigh | 0.83213 | 0.83213 | 0.83213 | 0.0 | 0.77 Comm | 0.14878 | 0.14878 | 0.14878 | 0.0 | 0.14 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.30007 | 0.30007 | 0.30007 | 0.0 | 0.28 Other | | 0.03119 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5464e+06 ave 2.5464e+06 max 2.5464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546402 Ave neighs/atom = 636.601 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.379588186069, Press = -0.292563415882464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6599.2708 -6599.2708 -6755.6337 -6755.6337 302.49475 302.49475 228707.25 228707.25 21.439381 21.439381 21000 -6591.411 -6591.411 -6752.8202 -6752.8202 312.25704 312.25704 228799.46 228799.46 37.267075 37.267075 Loop time of 102.305 on 1 procs for 1000 steps with 4000 atoms Performance: 0.845 ns/day, 28.418 hours/ns, 9.775 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.08 | 101.08 | 101.08 | 0.0 | 98.80 Neigh | 0.76751 | 0.76751 | 0.76751 | 0.0 | 0.75 Comm | 0.1342 | 0.1342 | 0.1342 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28649 | 0.28649 | 0.28649 | 0.0 | 0.28 Other | | 0.03673 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54852e+06 ave 2.54852e+06 max 2.54852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548516 Ave neighs/atom = 637.129 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.282342213828, Press = 0.266084140818978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6591.411 -6591.411 -6752.8202 -6752.8202 312.25704 312.25704 228799.46 228799.46 37.267075 37.267075 22000 -6595.9942 -6595.9942 -6756.6228 -6756.6228 310.74684 310.74684 229237.77 229237.77 -232.27884 -232.27884 Loop time of 93.7221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.034 hours/ns, 10.670 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.561 | 92.561 | 92.561 | 0.0 | 98.76 Neigh | 0.75197 | 0.75197 | 0.75197 | 0.0 | 0.80 Comm | 0.13285 | 0.13285 | 0.13285 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24501 | 0.24501 | 0.24501 | 0.0 | 0.26 Other | | 0.03117 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54202e+06 ave 2.54202e+06 max 2.54202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2542018 Ave neighs/atom = 635.505 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.316126567416, Press = -0.541104325887196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6595.9942 -6595.9942 -6756.6228 -6756.6228 310.74684 310.74684 229237.77 229237.77 -232.27884 -232.27884 23000 -6591.3792 -6591.3792 -6750.486 -6750.486 307.80301 307.80301 228300.22 228300.22 300.08513 300.08513 Loop time of 98.1488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.264 hours/ns, 10.189 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.908 | 96.908 | 96.908 | 0.0 | 98.74 Neigh | 0.83062 | 0.83062 | 0.83062 | 0.0 | 0.85 Comm | 0.13465 | 0.13465 | 0.13465 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24472 | 0.24472 | 0.24472 | 0.0 | 0.25 Other | | 0.03103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54816e+06 ave 2.54816e+06 max 2.54816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548158 Ave neighs/atom = 637.039 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 228832.646313714 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0