# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.0419338792562485*${_u_distance} variable latticeconst_converted equal 4.0419338792562485*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04193387925625 Lattice spacing in x,y,z = 4.0419339 4.0419339 4.0419339 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.419339 40.419339 40.419339) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.002 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000 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 66034.0013456933 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66034.0013456933/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66034.0013456933/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66034.0013456933/(1*1*${_u_distance}) variable V0_metal equal 66034.0013456933/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66034.0013456933*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66034.0013456933 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13329.168 -13329.168 -13480.701 -13480.701 293.15 293.15 66034.001 66034.001 2451.0863 2451.0863 1000 -13151.192 -13151.192 -13311.867 -13311.867 310.83773 310.83773 67651.845 67651.845 597.61812 597.61812 Loop time of 48.7306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.773 ns/day, 13.536 hours/ns, 20.521 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.498 | 48.498 | 48.498 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028314 | 0.028314 | 0.028314 | 0.0 | 0.06 Output | 5.21e-05 | 5.21e-05 | 5.21e-05 | 0.0 | 0.00 Modify | 0.18628 | 0.18628 | 0.18628 | 0.0 | 0.38 Other | | 0.01842 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13151.192 -13151.192 -13311.867 -13311.867 310.83773 310.83773 67651.845 67651.845 597.61812 597.61812 2000 -13172.917 -13172.917 -13321.568 -13321.568 287.57533 287.57533 67606.447 67606.447 -1.0018216 -1.0018216 Loop time of 52.4409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.648 ns/day, 14.567 hours/ns, 19.069 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.177 | 52.177 | 52.177 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029652 | 0.029652 | 0.029652 | 0.0 | 0.06 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.21556 | 0.21556 | 0.21556 | 0.0 | 0.41 Other | | 0.01844 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034.00 ave 4034 max 4034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214492.0 ave 214492 max 214492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214492 Ave neighs/atom = 53.623000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13172.917 -13172.917 -13321.568 -13321.568 287.57533 287.57533 67606.447 67606.447 -1.0018216 -1.0018216 3000 -13158.074 -13158.074 -13310.435 -13310.435 294.75317 294.75317 67681.892 67681.892 236.2195 236.2195 Loop time of 52.2943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.526 hours/ns, 19.123 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.014 | 52.014 | 52.014 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050841 | 0.050841 | 0.050841 | 0.0 | 0.10 Output | 5.2e-05 | 5.2e-05 | 5.2e-05 | 0.0 | 0.00 Modify | 0.21036 | 0.21036 | 0.21036 | 0.0 | 0.40 Other | | 0.01873 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054.00 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214758.0 ave 214758 max 214758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214758 Ave neighs/atom = 53.689500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13158.074 -13158.074 -13310.435 -13310.435 294.75317 294.75317 67681.892 67681.892 236.2195 236.2195 4000 -13170.302 -13170.302 -13319.134 -13319.134 287.92601 287.92601 67616.822 67616.822 257.02628 257.02628 Loop time of 52.592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.609 hours/ns, 19.014 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.348 | 52.348 | 52.348 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029208 | 0.029208 | 0.029208 | 0.0 | 0.06 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.19185 | 0.19185 | 0.19185 | 0.0 | 0.36 Other | | 0.02341 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4053.00 ave 4053 max 4053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214530.0 ave 214530 max 214530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214530 Ave neighs/atom = 53.632500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13170.302 -13170.302 -13319.134 -13319.134 287.92601 287.92601 67616.822 67616.822 257.02628 257.02628 5000 -13160.858 -13160.858 -13315.695 -13315.695 299.54169 299.54169 67682.28 67682.28 -257.7584 -257.7584 Loop time of 54.0303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.008 hours/ns, 18.508 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.749 | 53.749 | 53.749 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029274 | 0.029274 | 0.029274 | 0.0 | 0.05 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.23041 | 0.23041 | 0.23041 | 0.0 | 0.43 Other | | 0.02131 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4025.00 ave 4025 max 4025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214634.0 ave 214634 max 214634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214634 Ave neighs/atom = 53.658500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.381844338918, Press = -306.030851915341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13160.858 -13160.858 -13315.695 -13315.695 299.54169 299.54169 67682.28 67682.28 -257.7584 -257.7584 6000 -13168.567 -13168.567 -13317.452 -13317.452 288.02952 288.02952 67699.885 67699.885 -635.71863 -635.71863 Loop time of 50.4471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.013 hours/ns, 19.823 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.201 | 50.201 | 50.201 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028914 | 0.028914 | 0.028914 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.19829 | 0.19829 | 0.19829 | 0.0 | 0.39 Other | | 0.01844 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4028.00 ave 4028 max 4028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214456.0 ave 214456 max 214456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214456 Ave neighs/atom = 53.614000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.071885607015, Press = -16.8341114591784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13168.567 -13168.567 -13317.452 -13317.452 288.02952 288.02952 67699.885 67699.885 -635.71863 -635.71863 7000 -13162.112 -13162.112 -13315.965 -13315.965 297.63781 297.63781 67788.328 67788.328 -1446.3565 -1446.3565 Loop time of 51.9011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.417 hours/ns, 19.267 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.618 | 51.618 | 51.618 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071403 | 0.071403 | 0.071403 | 0.0 | 0.14 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.19282 | 0.19282 | 0.19282 | 0.0 | 0.37 Other | | 0.01837 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4001.00 ave 4001 max 4001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214566.0 ave 214566 max 214566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214566 Ave neighs/atom = 53.641500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.320364415471, Press = -9.45737697393384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13162.112 -13162.112 -13315.965 -13315.965 297.63781 297.63781 67788.328 67788.328 -1446.3565 -1446.3565 8000 -13164.712 -13164.712 -13316.206 -13316.206 293.0766 293.0766 67786.03 67786.03 -1284.5989 -1284.5989 Loop time of 52.3613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.545 hours/ns, 19.098 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.126 | 52.126 | 52.126 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029143 | 0.029143 | 0.029143 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18783 | 0.18783 | 0.18783 | 0.0 | 0.36 Other | | 0.01867 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4051.00 ave 4051 max 4051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214618.0 ave 214618 max 214618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214618 Ave neighs/atom = 53.654500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.097300006548, Press = 2.94609375571862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13164.712 -13164.712 -13316.206 -13316.206 293.0766 293.0766 67786.03 67786.03 -1284.5989 -1284.5989 9000 -13164.113 -13164.113 -13317.632 -13317.632 296.99208 296.99208 67691.625 67691.625 -478.17447 -478.17447 Loop time of 53.5313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.870 hours/ns, 18.681 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.254 | 53.254 | 53.254 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04887 | 0.04887 | 0.04887 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.21016 | 0.21016 | 0.21016 | 0.0 | 0.39 Other | | 0.01844 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3993.00 ave 3993 max 3993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214408.0 ave 214408 max 214408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214408 Ave neighs/atom = 53.602000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.562982611783, Press = 2.12176387433036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13164.113 -13164.113 -13317.632 -13317.632 296.99208 296.99208 67691.625 67691.625 -478.17447 -478.17447 10000 -13168.618 -13168.618 -13317.253 -13317.253 287.54525 287.54525 67664.679 67664.679 -111.72036 -111.72036 Loop time of 52.1802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.495 hours/ns, 19.164 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.904 | 51.904 | 51.904 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03091 | 0.03091 | 0.03091 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.19617 | 0.19617 | 0.19617 | 0.0 | 0.38 Other | | 0.04871 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4016.00 ave 4016 max 4016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214590.0 ave 214590 max 214590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214590 Ave neighs/atom = 53.647500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.630536901607, Press = -1.37294929348694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13168.618 -13168.618 -13317.253 -13317.253 287.54525 287.54525 67664.679 67664.679 -111.72036 -111.72036 11000 -13160.264 -13160.264 -13313.376 -13313.376 296.20545 296.20545 67689.854 67689.854 -185.18916 -185.18916 Loop time of 54.2646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.074 hours/ns, 18.428 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.039 | 54.039 | 54.039 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029236 | 0.029236 | 0.029236 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.17754 | 0.17754 | 0.17754 | 0.0 | 0.33 Other | | 0.01852 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4031.00 ave 4031 max 4031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214616.0 ave 214616 max 214616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214616 Ave neighs/atom = 53.654000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.607113473317, Press = -1.25536617928686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13160.264 -13160.264 -13313.376 -13313.376 296.20545 296.20545 67689.854 67689.854 -185.18916 -185.18916 12000 -13165.833 -13165.833 -13318.77 -13318.77 295.86622 295.86622 67623.913 67623.913 55.17971 55.17971 Loop time of 52.8234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.673 hours/ns, 18.931 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.56 | 52.56 | 52.56 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048987 | 0.048987 | 0.048987 | 0.0 | 0.09 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.19565 | 0.19565 | 0.19565 | 0.0 | 0.37 Other | | 0.0184 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4029.00 ave 4029 max 4029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214576.0 ave 214576 max 214576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214576 Ave neighs/atom = 53.644000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.712768608076, Press = -4.92979753061492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13165.833 -13165.833 -13318.77 -13318.77 295.86622 295.86622 67623.913 67623.913 55.17971 55.17971 13000 -13163.917 -13163.917 -13317.01 -13317.01 296.17021 296.17021 67604.888 67604.888 546.73918 546.73918 Loop time of 51.5002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.678 ns/day, 14.306 hours/ns, 19.417 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.244 | 51.244 | 51.244 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029028 | 0.029028 | 0.029028 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.20915 | 0.20915 | 0.20915 | 0.0 | 0.41 Other | | 0.01842 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4040.00 ave 4040 max 4040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214712.0 ave 214712 max 214712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214712 Ave neighs/atom = 53.678000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.638610957149, Press = -6.2401448778438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13163.917 -13163.917 -13317.01 -13317.01 296.17021 296.17021 67604.888 67604.888 546.73918 546.73918 14000 -13168.01 -13168.01 -13317.784 -13317.784 289.74874 289.74874 67619.679 67619.679 543.89984 543.89984 Loop time of 50.8722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.131 hours/ns, 19.657 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.609 | 50.609 | 50.609 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028481 | 0.028481 | 0.028481 | 0.0 | 0.06 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.2165 | 0.2165 | 0.2165 | 0.0 | 0.43 Other | | 0.01829 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4021.00 ave 4021 max 4021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214668.0 ave 214668 max 214668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214668 Ave neighs/atom = 53.667000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.434629821047, Press = -6.04487920489756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13168.01 -13168.01 -13317.784 -13317.784 289.74874 289.74874 67619.679 67619.679 543.89984 543.89984 15000 -13164.789 -13164.789 -13315.67 -13315.67 291.88957 291.88957 67660.92 67660.92 -47.832193 -47.832193 Loop time of 52.7134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.643 hours/ns, 18.971 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.498 | 52.498 | 52.498 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02919 | 0.02919 | 0.02919 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16827 | 0.16827 | 0.16827 | 0.0 | 0.32 Other | | 0.01832 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4017.00 ave 4017 max 4017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214678.0 ave 214678 max 214678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214678 Ave neighs/atom = 53.669500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.198938352934, Press = -4.95218393840839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13164.789 -13164.789 -13315.67 -13315.67 291.88957 291.88957 67660.92 67660.92 -47.832193 -47.832193 16000 -13167.495 -13167.495 -13316.866 -13316.866 288.96822 288.96822 67668.682 67668.682 -180.70156 -180.70156 Loop time of 53.6578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.905 hours/ns, 18.637 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.401 | 53.401 | 53.401 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029113 | 0.029113 | 0.029113 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.20947 | 0.20947 | 0.20947 | 0.0 | 0.39 Other | | 0.01825 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4039.00 ave 4039 max 4039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214532.0 ave 214532 max 214532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214532 Ave neighs/atom = 53.633000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.163894579669, Press = -4.04018917832701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13167.495 -13167.495 -13316.866 -13316.866 288.96822 288.96822 67668.682 67668.682 -180.70156 -180.70156 17000 -13162.816 -13162.816 -13315.895 -13315.895 296.14071 296.14071 67693.473 67693.473 -209.04981 -209.04981 Loop time of 51.5562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.321 hours/ns, 19.396 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.321 | 51.321 | 51.321 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028959 | 0.028959 | 0.028959 | 0.0 | 0.06 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.18772 | 0.18772 | 0.18772 | 0.0 | 0.36 Other | | 0.01849 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4023.00 ave 4023 max 4023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214586.0 ave 214586 max 214586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214586 Ave neighs/atom = 53.646500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.997719406591, Press = -3.15045416750268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13162.816 -13162.816 -13315.895 -13315.895 296.14071 296.14071 67693.473 67693.473 -209.04981 -209.04981 18000 -13167.113 -13167.113 -13315.961 -13315.961 287.95699 287.95699 67660.533 67660.533 -215.27832 -215.27832 Loop time of 52.865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.685 hours/ns, 18.916 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.627 | 52.627 | 52.627 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050705 | 0.050705 | 0.050705 | 0.0 | 0.10 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16862 | 0.16862 | 0.16862 | 0.0 | 0.32 Other | | 0.01847 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4028.00 ave 4028 max 4028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214532.0 ave 214532 max 214532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214532 Ave neighs/atom = 53.633000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.019417329648, Press = -2.33361139383138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13167.113 -13167.113 -13315.961 -13315.961 287.95699 287.95699 67660.533 67660.533 -215.27832 -215.27832 19000 -13162.177 -13162.177 -13315.459 -13315.459 296.53459 296.53459 67714.928 67714.928 -591.04502 -591.04502 Loop time of 51.7272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.369 hours/ns, 19.332 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.469 | 51.469 | 51.469 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02905 | 0.02905 | 0.02905 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.19595 | 0.19595 | 0.19595 | 0.0 | 0.38 Other | | 0.03299 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060.00 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214552.0 ave 214552 max 214552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214552 Ave neighs/atom = 53.638000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.132266706385, Press = -2.32692763420368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13162.177 -13162.177 -13315.459 -13315.459 296.53459 296.53459 67714.928 67714.928 -591.04502 -591.04502 20000 -13169.642 -13169.642 -13315.481 -13315.481 282.13632 282.13632 67656.919 67656.919 116.44386 116.44386 Loop time of 51.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.233 hours/ns, 19.517 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.023 | 51.023 | 51.023 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02884 | 0.02884 | 0.02884 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16791 | 0.16791 | 0.16791 | 0.0 | 0.33 Other | | 0.01843 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3968.00 ave 3968 max 3968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214492.0 ave 214492 max 214492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214492 Ave neighs/atom = 53.623000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.108788168222, Press = -0.606257015909392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13169.642 -13169.642 -13315.481 -13315.481 282.13632 282.13632 67656.919 67656.919 116.44386 116.44386 21000 -13165.043 -13165.043 -13316.535 -13316.535 293.06996 293.06996 67748.687 67748.687 -1174.6145 -1174.6145 Loop time of 52.1605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.489 hours/ns, 19.172 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.908 | 51.908 | 51.908 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028967 | 0.028967 | 0.028967 | 0.0 | 0.06 Output | 7.15e-05 | 7.15e-05 | 7.15e-05 | 0.0 | 0.00 Modify | 0.20489 | 0.20489 | 0.20489 | 0.0 | 0.39 Other | | 0.01848 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042.00 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214600.0 ave 214600 max 214600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214600 Ave neighs/atom = 53.650000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.058427433512, Press = -1.7319467395548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13165.043 -13165.043 -13316.535 -13316.535 293.06996 293.06996 67748.687 67748.687 -1174.6145 -1174.6145 22000 -13166.707 -13166.707 -13315.675 -13315.675 288.18893 288.18893 67779.433 67779.433 -1240.442 -1240.442 Loop time of 54.4159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.116 hours/ns, 18.377 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.091 | 54.091 | 54.091 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06933 | 0.06933 | 0.06933 | 0.0 | 0.13 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.23499 | 0.23499 | 0.23499 | 0.0 | 0.43 Other | | 0.02005 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4015.00 ave 4015 max 4015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214512.0 ave 214512 max 214512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214512 Ave neighs/atom = 53.628000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.955417870975, Press = -0.475229939252022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13166.707 -13166.707 -13315.675 -13315.675 288.18893 288.18893 67779.433 67779.433 -1240.442 -1240.442 23000 -13169.088 -13169.088 -13317.344 -13317.344 286.8128 286.8128 67711.258 67711.258 -744.05639 -744.05639 Loop time of 52.32 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.533 hours/ns, 19.113 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.037 | 52.037 | 52.037 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029513 | 0.029513 | 0.029513 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.23546 | 0.23546 | 0.23546 | 0.0 | 0.45 Other | | 0.01844 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4057.00 ave 4057 max 4057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214418.0 ave 214418 max 214418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214418 Ave neighs/atom = 53.604500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.971268172595, Press = 0.884904029581124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13169.088 -13169.088 -13317.344 -13317.344 286.8128 286.8128 67711.258 67711.258 -744.05639 -744.05639 24000 -13164.046 -13164.046 -13316.514 -13316.514 294.95951 294.95951 67705.983 67705.983 -681.11542 -681.11542 Loop time of 54.293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.081 hours/ns, 18.419 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.014 | 54.014 | 54.014 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028894 | 0.028894 | 0.028894 | 0.0 | 0.05 Output | 5.2e-05 | 5.2e-05 | 5.2e-05 | 0.0 | 0.00 Modify | 0.23169 | 0.23169 | 0.23169 | 0.0 | 0.43 Other | | 0.01857 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4029.00 ave 4029 max 4029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214534.0 ave 214534 max 214534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214534 Ave neighs/atom = 53.633500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.895086793913, Press = 0.209858174831519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13164.046 -13164.046 -13316.514 -13316.514 294.95951 294.95951 67705.983 67705.983 -681.11542 -681.11542 25000 -13169.723 -13169.723 -13320.128 -13320.128 290.9673 290.9673 67644.774 67644.774 -74.38891 -74.38891 Loop time of 53.4122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.618 ns/day, 14.837 hours/ns, 18.722 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.175 | 53.175 | 53.175 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029458 | 0.029458 | 0.029458 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18898 | 0.18898 | 0.18898 | 0.0 | 0.35 Other | | 0.01866 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4037.00 ave 4037 max 4037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214472.0 ave 214472 max 214472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214472 Ave neighs/atom = 53.618000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.852597064691, Press = -0.161801645287901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13169.723 -13169.723 -13320.128 -13320.128 290.9673 290.9673 67644.774 67644.774 -74.38891 -74.38891 26000 -13163.848 -13163.848 -13318.074 -13318.074 298.36035 298.36035 67641.473 67641.473 44.080075 44.080075 Loop time of 53.0383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.733 hours/ns, 18.854 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.82 | 52.82 | 52.82 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029033 | 0.029033 | 0.029033 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.17048 | 0.17048 | 0.17048 | 0.0 | 0.32 Other | | 0.01842 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4017.00 ave 4017 max 4017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214686.0 ave 214686 max 214686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214686 Ave neighs/atom = 53.671500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.816226037575, Press = 0.696671921110382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13163.848 -13163.848 -13318.074 -13318.074 298.36035 298.36035 67641.473 67641.473 44.080075 44.080075 27000 -13167.025 -13167.025 -13314.805 -13314.805 285.89028 285.89028 67610.606 67610.606 770.21686 770.21686 Loop time of 50.4388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.011 hours/ns, 19.826 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.222 | 50.222 | 50.222 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029074 | 0.029074 | 0.029074 | 0.0 | 0.06 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.16935 | 0.16935 | 0.16935 | 0.0 | 0.34 Other | | 0.01835 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214718.0 ave 214718 max 214718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214718 Ave neighs/atom = 53.679500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.808094862813, Press = 0.276019051100262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13167.025 -13167.025 -13314.805 -13314.805 285.89028 285.89028 67610.606 67610.606 770.21686 770.21686 28000 -13165.113 -13165.113 -13317.66 -13317.66 295.11426 295.11426 67602.992 67602.992 645.85894 645.85894 Loop time of 48.5402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.483 hours/ns, 20.601 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.304 | 48.304 | 48.304 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029074 | 0.029074 | 0.029074 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18821 | 0.18821 | 0.18821 | 0.0 | 0.39 Other | | 0.01865 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4051.00 ave 4051 max 4051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214646.0 ave 214646 max 214646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214646 Ave neighs/atom = 53.661500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.810055900858, Press = -0.691938386130793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13165.113 -13165.113 -13317.66 -13317.66 295.11426 295.11426 67602.992 67602.992 645.85894 645.85894 29000 -13159.753 -13159.753 -13316.66 -13316.66 303.54729 303.54729 67576.495 67576.495 1338.8522 1338.8522 Loop time of 49.0456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.762 ns/day, 13.624 hours/ns, 20.389 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.829 | 48.829 | 48.829 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029431 | 0.029431 | 0.029431 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.1689 | 0.1689 | 0.1689 | 0.0 | 0.34 Other | | 0.01831 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4037.00 ave 4037 max 4037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214762.0 ave 214762 max 214762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214762 Ave neighs/atom = 53.690500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.87805117659, Press = -1.15956085597823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13159.753 -13159.753 -13316.66 -13316.66 303.54729 303.54729 67576.495 67576.495 1338.8522 1338.8522 30000 -13166.39 -13166.39 -13317.381 -13317.381 292.10285 292.10285 67579.024 67579.024 922.61533 922.61533 Loop time of 48.2379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.399 hours/ns, 20.731 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.002 | 48.002 | 48.002 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029302 | 0.029302 | 0.029302 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18765 | 0.18765 | 0.18765 | 0.0 | 0.39 Other | | 0.01852 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4053.00 ave 4053 max 4053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214600.0 ave 214600 max 214600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214600 Ave neighs/atom = 53.650000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.923665880002, Press = -0.805801257145267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13166.39 -13166.39 -13317.381 -13317.381 292.10285 292.10285 67579.024 67579.024 922.61533 922.61533 31000 -13162.983 -13162.983 -13317.169 -13317.169 298.28271 298.28271 67650.961 67650.961 325.90272 325.90272 Loop time of 47.7213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.811 ns/day, 13.256 hours/ns, 20.955 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.506 | 47.506 | 47.506 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029065 | 0.029065 | 0.029065 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16771 | 0.16771 | 0.16771 | 0.0 | 0.35 Other | | 0.01894 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4049.00 ave 4049 max 4049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214704.0 ave 214704 max 214704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214704 Ave neighs/atom = 53.676000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.978746504583, Press = -1.20652413634096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13162.983 -13162.983 -13317.169 -13317.169 298.28271 298.28271 67650.961 67650.961 325.90272 325.90272 32000 -13165.305 -13165.305 -13317.512 -13317.512 294.45318 294.45318 67729.234 67729.234 -855.06631 -855.06631 Loop time of 48.6375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.510 hours/ns, 20.560 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.401 | 48.401 | 48.401 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028949 | 0.028949 | 0.028949 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18863 | 0.18863 | 0.18863 | 0.0 | 0.39 Other | | 0.01867 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4011.00 ave 4011 max 4011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214544.0 ave 214544 max 214544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214544 Ave neighs/atom = 53.636000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.002797465249, Press = -1.26700856083108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13165.305 -13165.305 -13317.512 -13317.512 294.45318 294.45318 67729.234 67729.234 -855.06631 -855.06631 33000 -13165.692 -13165.692 -13317.635 -13317.635 293.94441 293.94441 67779.838 67779.838 -1448.9251 -1448.9251 Loop time of 46.071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.797 hours/ns, 21.706 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.848 | 45.848 | 45.848 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029582 | 0.029582 | 0.029582 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.16977 | 0.16977 | 0.16977 | 0.0 | 0.37 Other | | 0.02378 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042.00 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214552.0 ave 214552 max 214552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214552 Ave neighs/atom = 53.638000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.939924784729, Press = -1.32770047493192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13165.692 -13165.692 -13317.635 -13317.635 293.94441 293.94441 67779.838 67779.838 -1448.9251 -1448.9251 34000 -13166.23 -13166.23 -13315.384 -13315.384 288.54991 288.54991 67746.314 67746.314 -983.15695 -983.15695 Loop time of 44.7752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.438 hours/ns, 22.334 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.56 | 44.56 | 44.56 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028575 | 0.028575 | 0.028575 | 0.0 | 0.06 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16857 | 0.16857 | 0.16857 | 0.0 | 0.38 Other | | 0.01827 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3977.00 ave 3977 max 3977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214558.0 ave 214558 max 214558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214558 Ave neighs/atom = 53.639500 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 67659.3660700611 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0