# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.463848382234573*${_u_distance} variable latticeconst_converted equal 5.463848382234573*1 lattice diamond ${latticeconst_converted} lattice diamond 5.46384838223457 Lattice spacing in x,y,z = 5.4638484 5.4638484 5.4638484 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.638484 54.638484 54.638484) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.015 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== variable kim_periodic equal 1 pair_style adp pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXh18TsU/Si_Au_Al.adp.txt Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 163115.757941018 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 163115.757941018/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 163115.757941018/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 163115.757941018/(1*1*${_u_distance}) variable V0_metal equal 163115.757941018/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 163115.757941018*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 163115.757941018 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36538.076 -36538.076 -36799.82 -36799.82 253.15 253.15 163115.76 163115.76 1713.9718 1713.9718 1000 -36250.857 -36250.857 -36517.322 -36517.322 257.71509 257.71509 162619.24 162619.24 1232.474 1232.474 Loop time of 77.6894 on 1 procs for 1000 steps with 8000 atoms Performance: 1.112 ns/day, 21.580 hours/ns, 12.872 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.574 | 76.574 | 76.574 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18661 | 0.18661 | 0.18661 | 0.0 | 0.24 Output | 7.87e-05 | 7.87e-05 | 7.87e-05 | 0.0 | 0.00 Modify | 0.85597 | 0.85597 | 0.85597 | 0.0 | 1.10 Other | | 0.07224 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488000.0 ave 488000 max 488000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488000 Ave neighs/atom = 61.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36250.857 -36250.857 -36517.322 -36517.322 257.71509 257.71509 162619.24 162619.24 1232.474 1232.474 2000 -36278.789 -36278.789 -36537.148 -36537.148 249.87521 249.87521 162935.4 162935.4 -180.43352 -180.43352 Loop time of 67.7013 on 1 procs for 1000 steps with 8000 atoms Performance: 1.276 ns/day, 18.806 hours/ns, 14.771 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.771 | 66.771 | 66.771 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11985 | 0.11985 | 0.11985 | 0.0 | 0.18 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.69641 | 0.69641 | 0.69641 | 0.0 | 1.03 Other | | 0.1141 | | | 0.17 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9647.00 ave 9647 max 9647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482294.0 ave 482294 max 482294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482294 Ave neighs/atom = 60.286750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36278.789 -36278.789 -36537.148 -36537.148 249.87521 249.87521 162935.4 162935.4 -180.43352 -180.43352 3000 -36263.477 -36263.477 -36531.768 -36531.768 259.48091 259.48091 162801.36 162801.36 371.72426 371.72426 Loop time of 74.9866 on 1 procs for 1000 steps with 8000 atoms Performance: 1.152 ns/day, 20.830 hours/ns, 13.336 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.953 | 73.953 | 73.953 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 0.16 Output | 5.44e-05 | 5.44e-05 | 5.44e-05 | 0.0 | 0.00 Modify | 0.80611 | 0.80611 | 0.80611 | 0.0 | 1.08 Other | | 0.1087 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9598.00 ave 9598 max 9598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482320.0 ave 482320 max 482320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482320 Ave neighs/atom = 60.290000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36263.477 -36263.477 -36531.768 -36531.768 259.48091 259.48091 162801.36 162801.36 371.72426 371.72426 4000 -36272.78 -36272.78 -36535.022 -36535.022 253.63097 253.63097 162749.03 162749.03 264.19796 264.19796 Loop time of 75.6731 on 1 procs for 1000 steps with 8000 atoms Performance: 1.142 ns/day, 21.020 hours/ns, 13.215 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.735 | 74.735 | 74.735 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11511 | 0.11511 | 0.11511 | 0.0 | 0.15 Output | 6.27e-05 | 6.27e-05 | 6.27e-05 | 0.0 | 0.00 Modify | 0.741 | 0.741 | 0.741 | 0.0 | 0.98 Other | | 0.08231 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9662.00 ave 9662 max 9662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482416.0 ave 482416 max 482416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482416 Ave neighs/atom = 60.302000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36272.78 -36272.78 -36535.022 -36535.022 253.63097 253.63097 162749.03 162749.03 264.19796 264.19796 5000 -36269.968 -36269.968 -36532.995 -36532.995 254.3899 254.3899 162937.02 162937.02 -466.26524 -466.26524 Loop time of 78.5385 on 1 procs for 1000 steps with 8000 atoms Performance: 1.100 ns/day, 21.816 hours/ns, 12.733 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.492 | 77.492 | 77.492 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.19 Output | 5.47e-05 | 5.47e-05 | 5.47e-05 | 0.0 | 0.00 Modify | 0.84766 | 0.84766 | 0.84766 | 0.0 | 1.08 Other | | 0.04813 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9706.00 ave 9706 max 9706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482203.0 ave 482203 max 482203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482203 Ave neighs/atom = 60.275375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.019529376903, Press = 192.785800178166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36269.968 -36269.968 -36532.995 -36532.995 254.3899 254.3899 162937.02 162937.02 -466.26524 -466.26524 6000 -36268.61 -36268.61 -36532.855 -36532.855 255.56772 255.56772 162767.53 162767.53 141.01544 141.01544 Loop time of 63.8313 on 1 procs for 1000 steps with 8000 atoms Performance: 1.354 ns/day, 17.731 hours/ns, 15.666 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.981 | 62.981 | 62.981 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11973 | 0.11973 | 0.11973 | 0.0 | 0.19 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.68396 | 0.68396 | 0.68396 | 0.0 | 1.07 Other | | 0.04694 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9629.00 ave 9629 max 9629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 481682.0 ave 481682 max 481682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481682 Ave neighs/atom = 60.210250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.813927206447, Press = 1.89854708505613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36268.61 -36268.61 -36532.855 -36532.855 255.56772 255.56772 162767.53 162767.53 141.01544 141.01544 7000 -36273.893 -36273.893 -36534.581 -36534.581 252.12801 252.12801 162911.21 162911.21 -424.34594 -424.34594 Loop time of 48.6107 on 1 procs for 1000 steps with 8000 atoms Performance: 1.777 ns/day, 13.503 hours/ns, 20.572 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.74 | 47.74 | 47.74 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11474 | 0.11474 | 0.11474 | 0.0 | 0.24 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.66118 | 0.66118 | 0.66118 | 0.0 | 1.36 Other | | 0.09431 | | | 0.19 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9703.00 ave 9703 max 9703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482049.0 ave 482049 max 482049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482049 Ave neighs/atom = 60.256125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.153205922635, Press = 1.69189442727442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36273.893 -36273.893 -36534.581 -36534.581 252.12801 252.12801 162911.21 162911.21 -424.34594 -424.34594 8000 -36266.762 -36266.762 -36530.979 -36530.979 255.54105 255.54105 162866.54 162866.54 -272.7709 -272.7709 Loop time of 48.6624 on 1 procs for 1000 steps with 8000 atoms Performance: 1.775 ns/day, 13.517 hours/ns, 20.550 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.927 | 47.927 | 47.927 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096449 | 0.096449 | 0.096449 | 0.0 | 0.20 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.55035 | 0.55035 | 0.55035 | 0.0 | 1.13 Other | | 0.08886 | | | 0.18 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9612.00 ave 9612 max 9612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 481783.0 ave 481783 max 481783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481783 Ave neighs/atom = 60.222875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.094932642413, Press = 4.64101342249892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36266.762 -36266.762 -36530.979 -36530.979 255.54105 255.54105 162866.54 162866.54 -272.7709 -272.7709 9000 -36274.878 -36274.878 -36533.366 -36533.366 250.00065 250.00065 162753.92 162753.92 457.05026 457.05026 Loop time of 43.057 on 1 procs for 1000 steps with 8000 atoms Performance: 2.007 ns/day, 11.960 hours/ns, 23.225 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.491 | 42.491 | 42.491 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084237 | 0.084237 | 0.084237 | 0.0 | 0.20 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.4438 | 0.4438 | 0.4438 | 0.0 | 1.03 Other | | 0.03802 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9609.00 ave 9609 max 9609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 481748.0 ave 481748 max 481748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481748 Ave neighs/atom = 60.218500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.118362444832, Press = 2.1974544062644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36274.878 -36274.878 -36533.366 -36533.366 250.00065 250.00065 162753.92 162753.92 457.05026 457.05026 10000 -36267.277 -36267.277 -36532.006 -36532.006 256.03646 256.03646 162854.96 162854.96 -20.563465 -20.563465 Loop time of 47.9697 on 1 procs for 1000 steps with 8000 atoms Performance: 1.801 ns/day, 13.325 hours/ns, 20.846 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.259 | 47.259 | 47.259 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 0.26 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.50827 | 0.50827 | 0.50827 | 0.0 | 1.06 Other | | 0.07855 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9679.00 ave 9679 max 9679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482414.0 ave 482414 max 482414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482414 Ave neighs/atom = 60.301750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.141891045255, Press = 1.92707088167799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36267.277 -36267.277 -36532.006 -36532.006 256.03646 256.03646 162854.96 162854.96 -20.563465 -20.563465 11000 -36270.087 -36270.087 -36529.73 -36529.73 251.11757 251.11757 162725.67 162725.67 414.34547 414.34547 Loop time of 45.2758 on 1 procs for 1000 steps with 8000 atoms Performance: 1.908 ns/day, 12.577 hours/ns, 22.087 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.468 | 44.468 | 44.468 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11493 | 0.11493 | 0.11493 | 0.0 | 0.25 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.56432 | 0.56432 | 0.56432 | 0.0 | 1.25 Other | | 0.1285 | | | 0.28 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9687.00 ave 9687 max 9687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482024.0 ave 482024 max 482024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482024 Ave neighs/atom = 60.253000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.140196562726, Press = 4.12057267299832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36270.087 -36270.087 -36529.73 -36529.73 251.11757 251.11757 162725.67 162725.67 414.34547 414.34547 12000 -36265.972 -36265.972 -36527.877 -36527.877 253.30509 253.30509 162836.75 162836.75 -80.037122 -80.037122 Loop time of 48.6568 on 1 procs for 1000 steps with 8000 atoms Performance: 1.776 ns/day, 13.516 hours/ns, 20.552 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.986 | 47.986 | 47.986 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 0.23 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.51893 | 0.51893 | 0.51893 | 0.0 | 1.07 Other | | 0.03763 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9701.00 ave 9701 max 9701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482151.0 ave 482151 max 482151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482151 Ave neighs/atom = 60.268875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.342531673934, Press = 0.41983904431528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36265.972 -36265.972 -36527.877 -36527.877 253.30509 253.30509 162836.75 162836.75 -80.037122 -80.037122 13000 -36267.89 -36267.89 -36532.046 -36532.046 255.48212 255.48212 162989.72 162989.72 -619.00319 -619.00319 Loop time of 48.6515 on 1 procs for 1000 steps with 8000 atoms Performance: 1.776 ns/day, 13.514 hours/ns, 20.554 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.809 | 47.809 | 47.809 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094027 | 0.094027 | 0.094027 | 0.0 | 0.19 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.67048 | 0.67048 | 0.67048 | 0.0 | 1.38 Other | | 0.07836 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9651.00 ave 9651 max 9651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 481866.0 ave 481866 max 481866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481866 Ave neighs/atom = 60.233250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.304153434405, Press = 1.06155988584665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36267.89 -36267.89 -36532.046 -36532.046 255.48212 255.48212 162989.72 162989.72 -619.00319 -619.00319 14000 -36274.094 -36274.094 -36532.368 -36532.368 249.79335 249.79335 162874.61 162874.61 -96.184192 -96.184192 Loop time of 44.6802 on 1 procs for 1000 steps with 8000 atoms Performance: 1.934 ns/day, 12.411 hours/ns, 22.381 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.921 | 43.921 | 43.921 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16436 | 0.16436 | 0.16436 | 0.0 | 0.37 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.53688 | 0.53688 | 0.53688 | 0.0 | 1.20 Other | | 0.05837 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9619.00 ave 9619 max 9619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 481653.0 ave 481653 max 481653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481653 Ave neighs/atom = 60.206625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175576782533, Press = 1.71755587353065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36274.094 -36274.094 -36532.368 -36532.368 249.79335 249.79335 162874.61 162874.61 -96.184192 -96.184192 15000 -36269.216 -36269.216 -36530.366 -36530.366 252.57431 252.57431 162772.32 162772.32 404.19235 404.19235 Loop time of 42.0348 on 1 procs for 1000 steps with 8000 atoms Performance: 2.055 ns/day, 11.676 hours/ns, 23.790 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.37 | 41.37 | 41.37 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073279 | 0.073279 | 0.073279 | 0.0 | 0.17 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.53146 | 0.53146 | 0.53146 | 0.0 | 1.26 Other | | 0.06006 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572.00 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482093.0 ave 482093 max 482093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482093 Ave neighs/atom = 60.261625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.118921998535, Press = 1.38158557901114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36269.216 -36269.216 -36530.366 -36530.366 252.57431 252.57431 162772.32 162772.32 404.19235 404.19235 16000 -36265.468 -36265.468 -36528.478 -36528.478 254.37408 254.37408 162801.9 162801.9 199.11014 199.11014 Loop time of 39.4222 on 1 procs for 1000 steps with 8000 atoms Performance: 2.192 ns/day, 10.951 hours/ns, 25.366 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.853 | 38.853 | 38.853 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072986 | 0.072986 | 0.072986 | 0.0 | 0.19 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.41841 | 0.41841 | 0.41841 | 0.0 | 1.06 Other | | 0.07756 | | | 0.20 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9631.00 ave 9631 max 9631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482375.0 ave 482375 max 482375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482375 Ave neighs/atom = 60.296875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.110569207101, Press = -1.65856848643022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36265.468 -36265.468 -36528.478 -36528.478 254.37408 254.37408 162801.9 162801.9 199.11014 199.11014 17000 -36271.289 -36271.289 -36531.548 -36531.548 251.71303 251.71303 162977.87 162977.87 -603.91569 -603.91569 Loop time of 40.2343 on 1 procs for 1000 steps with 8000 atoms Performance: 2.147 ns/day, 11.176 hours/ns, 24.854 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.622 | 39.622 | 39.622 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093869 | 0.093869 | 0.093869 | 0.0 | 0.23 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.4638 | 0.4638 | 0.4638 | 0.0 | 1.15 Other | | 0.05435 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9666.00 ave 9666 max 9666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 481943.0 ave 481943 max 481943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481943 Ave neighs/atom = 60.242875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.098608062441, Press = 1.43791783337994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36271.289 -36271.289 -36531.548 -36531.548 251.71303 251.71303 162977.87 162977.87 -603.91569 -603.91569 18000 -36268.022 -36268.022 -36528.941 -36528.941 252.35136 252.35136 162775.97 162775.97 323.01309 323.01309 Loop time of 39.5694 on 1 procs for 1000 steps with 8000 atoms Performance: 2.184 ns/day, 10.991 hours/ns, 25.272 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.032 | 39.032 | 39.032 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073066 | 0.073066 | 0.073066 | 0.0 | 0.18 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.41623 | 0.41623 | 0.41623 | 0.0 | 1.05 Other | | 0.04797 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9622.00 ave 9622 max 9622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 481728.0 ave 481728 max 481728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481728 Ave neighs/atom = 60.216000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.127231559102, Press = 1.52800478324694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36268.022 -36268.022 -36528.941 -36528.941 252.35136 252.35136 162775.97 162775.97 323.01309 323.01309 19000 -36277.333 -36277.333 -36536.043 -36536.043 250.21558 250.21558 162864.19 162864.19 -163.26257 -163.26257 Loop time of 35.2749 on 1 procs for 1000 steps with 8000 atoms Performance: 2.449 ns/day, 9.799 hours/ns, 28.349 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.825 | 34.825 | 34.825 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073287 | 0.073287 | 0.073287 | 0.0 | 0.21 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.33943 | 0.33943 | 0.33943 | 0.0 | 0.96 Other | | 0.0376 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9689.00 ave 9689 max 9689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482070.0 ave 482070 max 482070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482070 Ave neighs/atom = 60.258750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.065537784492, Press = -0.363737698973248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36277.333 -36277.333 -36536.043 -36536.043 250.21558 250.21558 162864.19 162864.19 -163.26257 -163.26257 20000 -36265.246 -36265.246 -36529.38 -36529.38 255.45993 255.45993 162904.52 162904.52 -360.04518 -360.04518 Loop time of 35.2893 on 1 procs for 1000 steps with 8000 atoms Performance: 2.448 ns/day, 9.803 hours/ns, 28.337 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.815 | 34.815 | 34.815 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073089 | 0.073089 | 0.073089 | 0.0 | 0.21 Output | 5.93e-05 | 5.93e-05 | 5.93e-05 | 0.0 | 0.00 Modify | 0.36331 | 0.36331 | 0.36331 | 0.0 | 1.03 Other | | 0.03794 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9619.00 ave 9619 max 9619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482125.0 ave 482125 max 482125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482125 Ave neighs/atom = 60.265625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.06481563306, Press = 0.654237597722316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36265.246 -36265.246 -36529.38 -36529.38 255.45993 255.45993 162904.52 162904.52 -360.04518 -360.04518 21000 -36266.897 -36266.897 -36529.481 -36529.481 253.96172 253.96172 162805.17 162805.17 156.81755 156.81755 Loop time of 32.713 on 1 procs for 1000 steps with 8000 atoms Performance: 2.641 ns/day, 9.087 hours/ns, 30.569 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.214 | 32.214 | 32.214 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073654 | 0.073654 | 0.073654 | 0.0 | 0.23 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.36759 | 0.36759 | 0.36759 | 0.0 | 1.12 Other | | 0.05769 | | | 0.18 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9590.00 ave 9590 max 9590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 481696.0 ave 481696 max 481696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481696 Ave neighs/atom = 60.212000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.060762585215, Press = 1.13614966455835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36266.897 -36266.897 -36529.481 -36529.481 253.96172 253.96172 162805.17 162805.17 156.81755 156.81755 22000 -36275.357 -36275.357 -36535.365 -36535.365 251.46997 251.46997 162739.52 162739.52 356.31747 356.31747 Loop time of 35.7398 on 1 procs for 1000 steps with 8000 atoms Performance: 2.417 ns/day, 9.928 hours/ns, 27.980 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.207 | 35.207 | 35.207 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073368 | 0.073368 | 0.073368 | 0.0 | 0.21 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.41446 | 0.41446 | 0.41446 | 0.0 | 1.16 Other | | 0.04471 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9675.00 ave 9675 max 9675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482019.0 ave 482019 max 482019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482019 Ave neighs/atom = 60.252375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.021366266157, Press = -0.242279595002713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36275.357 -36275.357 -36535.365 -36535.365 251.46997 251.46997 162739.52 162739.52 356.31747 356.31747 23000 -36269.671 -36269.671 -36529.493 -36529.493 251.29022 251.29022 162995.66 162995.66 -812.90583 -812.90583 Loop time of 33.8175 on 1 procs for 1000 steps with 8000 atoms Performance: 2.555 ns/day, 9.394 hours/ns, 29.570 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.324 | 33.324 | 33.324 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073727 | 0.073727 | 0.073727 | 0.0 | 0.22 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.38117 | 0.38117 | 0.38117 | 0.0 | 1.13 Other | | 0.03816 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9726.00 ave 9726 max 9726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482309.0 ave 482309 max 482309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482309 Ave neighs/atom = 60.288625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.997091553186, Press = 0.601883074855181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36269.671 -36269.671 -36529.493 -36529.493 251.29022 251.29022 162995.66 162995.66 -812.90583 -812.90583 24000 -36270.473 -36270.473 -36531.807 -36531.807 252.75256 252.75256 162752.4 162752.4 337.3 337.3 Loop time of 30.6256 on 1 procs for 1000 steps with 8000 atoms Performance: 2.821 ns/day, 8.507 hours/ns, 32.652 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.161 | 30.161 | 30.161 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072872 | 0.072872 | 0.072872 | 0.0 | 0.24 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.35404 | 0.35404 | 0.35404 | 0.0 | 1.16 Other | | 0.03774 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9622.00 ave 9622 max 9622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 481495.0 ave 481495 max 481495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481495 Ave neighs/atom = 60.186875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.942495543111, Press = 1.19542551903884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36270.473 -36270.473 -36531.807 -36531.807 252.75256 252.75256 162752.4 162752.4 337.3 337.3 25000 -36273.113 -36273.113 -36533.333 -36533.333 251.67489 251.67489 162808.67 162808.67 39.300504 39.300504 Loop time of 31.2957 on 1 procs for 1000 steps with 8000 atoms Performance: 2.761 ns/day, 8.693 hours/ns, 31.953 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.829 | 30.829 | 30.829 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073488 | 0.073488 | 0.073488 | 0.0 | 0.23 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.35518 | 0.35518 | 0.35518 | 0.0 | 1.13 Other | | 0.03759 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9723.00 ave 9723 max 9723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482184.0 ave 482184 max 482184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482184 Ave neighs/atom = 60.273000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 162834.277453389 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0