# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850997865200043*${_u_distance} variable latticeconst_converted equal 2.850997865200043*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099786520004 Lattice spacing in x,y,z = 2.8509979 2.8509979 2.8509979 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.509979 28.509979 28.509979) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.4489947895 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4489947895/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4489947895/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4489947895/(1*1*${_u_distance}) variable V0_metal equal 23173.4489947895/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4489947895*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4489947895 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8473.9162 -8473.9162 -8559.9991 -8559.9991 333.15 333.15 23173.449 23173.449 3967.7707 3967.7707 1000 -8395.2718 -8395.2718 -8482.7471 -8482.7471 338.53852 338.53852 23511.046 23511.046 -424.78763 -424.78763 Loop time of 45.5806 on 1 procs for 1000 steps with 2000 atoms Performance: 1.896 ns/day, 12.661 hours/ns, 21.939 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.335 | 45.335 | 45.335 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065676 | 0.065676 | 0.065676 | 0.0 | 0.14 Output | 7.4e-05 | 7.4e-05 | 7.4e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.33 Other | | 0.03085 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8395.2718 -8395.2718 -8482.7471 -8482.7471 338.53852 338.53852 23511.046 23511.046 -424.78763 -424.78763 2000 -8388.915 -8388.915 -8477.212 -8477.212 341.71825 341.71825 23542.111 23542.111 -1179.6447 -1179.6447 Loop time of 47.306 on 1 procs for 1000 steps with 2000 atoms Performance: 1.826 ns/day, 13.141 hours/ns, 21.139 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.11 | 47.11 | 47.11 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045723 | 0.045723 | 0.045723 | 0.0 | 0.10 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.13914 | 0.13914 | 0.13914 | 0.0 | 0.29 Other | | 0.0109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214828.0 ave 214828 max 214828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214828 Ave neighs/atom = 107.41400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8388.915 -8388.915 -8477.212 -8477.212 341.71825 341.71825 23542.111 23542.111 -1179.6447 -1179.6447 3000 -8395.9748 -8395.9748 -8478.4693 -8478.4693 319.26203 319.26203 23521.585 23521.585 -274.47527 -274.47527 Loop time of 45.975 on 1 procs for 1000 steps with 2000 atoms Performance: 1.879 ns/day, 12.771 hours/ns, 21.751 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.834 | 45.834 | 45.834 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025479 | 0.025479 | 0.025479 | 0.0 | 0.06 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.10489 | 0.10489 | 0.10489 | 0.0 | 0.23 Other | | 0.01096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214004.0 ave 214004 max 214004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214004 Ave neighs/atom = 107.00200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8395.9748 -8395.9748 -8478.4693 -8478.4693 319.26203 319.26203 23521.585 23521.585 -274.47527 -274.47527 4000 -8390.427 -8390.427 -8476.0716 -8476.0716 331.45324 331.45324 23530.265 23530.265 39.653182 39.653182 Loop time of 45.0143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.919 ns/day, 12.504 hours/ns, 22.215 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.737 | 44.737 | 44.737 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047418 | 0.047418 | 0.047418 | 0.0 | 0.11 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.19827 | 0.19827 | 0.19827 | 0.0 | 0.44 Other | | 0.03104 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214352.0 ave 214352 max 214352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214352 Ave neighs/atom = 107.17600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8390.427 -8390.427 -8476.0716 -8476.0716 331.45324 331.45324 23530.265 23530.265 39.653182 39.653182 5000 -8392.2557 -8392.2557 -8479.8489 -8479.8489 338.99441 338.99441 23520.532 23520.532 -86.972937 -86.972937 Loop time of 48.6521 on 1 procs for 1000 steps with 2000 atoms Performance: 1.776 ns/day, 13.514 hours/ns, 20.554 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.53 | 48.53 | 48.53 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025504 | 0.025504 | 0.025504 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.085572 | 0.085572 | 0.085572 | 0.0 | 0.18 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214102.0 ave 214102 max 214102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214102 Ave neighs/atom = 107.05100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 328.701611690088, Press = 581.83490254025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8392.2557 -8392.2557 -8479.8489 -8479.8489 338.99441 338.99441 23520.532 23520.532 -86.972937 -86.972937 6000 -8394.1093 -8394.1093 -8477.7545 -8477.7545 323.7154 323.7154 23493.331 23493.331 2266.2134 2266.2134 Loop time of 42.8698 on 1 procs for 1000 steps with 2000 atoms Performance: 2.015 ns/day, 11.908 hours/ns, 23.326 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.721 | 42.721 | 42.721 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046004 | 0.046004 | 0.046004 | 0.0 | 0.11 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.091582 | 0.091582 | 0.091582 | 0.0 | 0.21 Other | | 0.0109 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214836.0 ave 214836 max 214836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214836 Ave neighs/atom = 107.41800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.513653326539, Press = 52.3726564914536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8394.1093 -8394.1093 -8477.7545 -8477.7545 323.7154 323.7154 23493.331 23493.331 2266.2134 2266.2134 7000 -8391.976 -8391.976 -8479.2955 -8479.2955 337.93514 337.93514 23476.198 23476.198 3590.6526 3590.6526 Loop time of 44.3722 on 1 procs for 1000 steps with 2000 atoms Performance: 1.947 ns/day, 12.326 hours/ns, 22.537 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.217 | 44.217 | 44.217 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025414 | 0.025414 | 0.025414 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11906 | 0.11906 | 0.11906 | 0.0 | 0.27 Other | | 0.01096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214960.0 ave 214960 max 214960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214960 Ave neighs/atom = 107.48000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.40591064326, Press = -11.0811270996559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8391.976 -8391.976 -8479.2955 -8479.2955 337.93514 337.93514 23476.198 23476.198 3590.6526 3590.6526 8000 -8396.761 -8396.761 -8481.1355 -8481.1355 326.53799 326.53799 23523.493 23523.493 -738.95358 -738.95358 Loop time of 42.7267 on 1 procs for 1000 steps with 2000 atoms Performance: 2.022 ns/day, 11.869 hours/ns, 23.405 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.54 | 42.54 | 42.54 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02581 | 0.02581 | 0.02581 | 0.0 | 0.06 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.12972 | 0.12972 | 0.12972 | 0.0 | 0.30 Other | | 0.031 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215304.0 ave 215304 max 215304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215304 Ave neighs/atom = 107.65200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.629079185334, Press = -21.2402750821264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8396.761 -8396.761 -8481.1355 -8481.1355 326.53799 326.53799 23523.493 23523.493 -738.95358 -738.95358 9000 -8391.7021 -8391.7021 -8475.8691 -8475.8691 325.73488 325.73488 23548.603 23548.603 -1291.7042 -1291.7042 Loop time of 47.1072 on 1 procs for 1000 steps with 2000 atoms Performance: 1.834 ns/day, 13.085 hours/ns, 21.228 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.95 | 46.95 | 46.95 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027716 | 0.027716 | 0.027716 | 0.0 | 0.06 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.11422 | 0.11422 | 0.11422 | 0.0 | 0.24 Other | | 0.01539 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214818.0 ave 214818 max 214818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214818 Ave neighs/atom = 107.40900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.322687907289, Press = 2.28621069124654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8391.7021 -8391.7021 -8475.8691 -8475.8691 325.73488 325.73488 23548.603 23548.603 -1291.7042 -1291.7042 10000 -8392.9902 -8392.9902 -8477.9618 -8477.9618 328.84872 328.84872 23524.535 23524.535 239.04664 239.04664 Loop time of 46.3676 on 1 procs for 1000 steps with 2000 atoms Performance: 1.863 ns/day, 12.880 hours/ns, 21.567 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.2 | 46.2 | 46.2 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025875 | 0.025875 | 0.025875 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11135 | 0.11135 | 0.11135 | 0.0 | 0.24 Other | | 0.03057 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214192.0 ave 214192 max 214192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214192 Ave neighs/atom = 107.09600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.597366822871, Press = 12.9666316135302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8392.9902 -8392.9902 -8477.9618 -8477.9618 328.84872 328.84872 23524.535 23524.535 239.04664 239.04664 11000 -8388.6387 -8388.6387 -8478.3243 -8478.3243 347.09243 347.09243 23533.401 23533.401 -410.44105 -410.44105 Loop time of 51.2044 on 1 procs for 1000 steps with 2000 atoms Performance: 1.687 ns/day, 14.223 hours/ns, 19.530 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.998 | 50.998 | 50.998 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08627 | 0.08627 | 0.08627 | 0.0 | 0.17 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.1096 | 0.1096 | 0.1096 | 0.0 | 0.21 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214728.0 ave 214728 max 214728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214728 Ave neighs/atom = 107.36400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.96617763727, Press = 7.40663857646652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8388.6387 -8388.6387 -8478.3243 -8478.3243 347.09243 347.09243 23533.401 23533.401 -410.44105 -410.44105 12000 -8392.3099 -8392.3099 -8478.2605 -8478.2605 332.63739 332.63739 23490.68 23490.68 2451.4054 2451.4054 Loop time of 42.9919 on 1 procs for 1000 steps with 2000 atoms Performance: 2.010 ns/day, 11.942 hours/ns, 23.260 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.776 | 42.776 | 42.776 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.1597 | 0.1597 | 0.1597 | 0.0 | 0.37 Other | | 0.03082 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214572.0 ave 214572 max 214572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214572 Ave neighs/atom = 107.28600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.335908014665, Press = 15.4709864558852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8392.3099 -8392.3099 -8478.2605 -8478.2605 332.63739 332.63739 23490.68 23490.68 2451.4054 2451.4054 13000 -8391.5775 -8391.5775 -8478.6912 -8478.6912 337.13918 337.13918 23474.995 23474.995 3614.7226 3614.7226 Loop time of 41.9323 on 1 procs for 1000 steps with 2000 atoms Performance: 2.060 ns/day, 11.648 hours/ns, 23.848 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.725 | 41.725 | 41.725 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045567 | 0.045567 | 0.045567 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.29 Other | | 0.04114 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214994.0 ave 214994 max 214994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214994 Ave neighs/atom = 107.49700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.78866906535, Press = -2.22844064104358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8391.5775 -8391.5775 -8478.6912 -8478.6912 337.13918 337.13918 23474.995 23474.995 3614.7226 3614.7226 14000 -8392.319 -8392.319 -8478.2587 -8478.2587 332.5957 332.5957 23529.141 23529.141 -383.78398 -383.78398 Loop time of 38.8374 on 1 procs for 1000 steps with 2000 atoms Performance: 2.225 ns/day, 10.788 hours/ns, 25.748 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.65 | 38.65 | 38.65 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047445 | 0.047445 | 0.047445 | 0.0 | 0.12 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12949 | 0.12949 | 0.12949 | 0.0 | 0.33 Other | | 0.0109 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214994.0 ave 214994 max 214994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214994 Ave neighs/atom = 107.49700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.511681282101, Press = -4.38705683863595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8392.319 -8392.319 -8478.2587 -8478.2587 332.5957 332.5957 23529.141 23529.141 -383.78398 -383.78398 15000 -8394.1166 -8394.1166 -8479.3335 -8479.3335 329.79812 329.79812 23543.888 23543.888 -1772.3479 -1772.3479 Loop time of 40.4549 on 1 procs for 1000 steps with 2000 atoms Performance: 2.136 ns/day, 11.237 hours/ns, 24.719 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.234 | 40.234 | 40.234 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051884 | 0.051884 | 0.051884 | 0.0 | 0.13 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13746 | 0.13746 | 0.13746 | 0.0 | 0.34 Other | | 0.03111 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214394.0 ave 214394 max 214394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214394 Ave neighs/atom = 107.19700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.412225641299, Press = 1.47024174631908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8394.1166 -8394.1166 -8479.3335 -8479.3335 329.79812 329.79812 23543.888 23543.888 -1772.3479 -1772.3479 16000 -8390.1928 -8390.1928 -8479.011 -8479.011 343.73552 343.73552 23543.032 23543.032 -1340.7364 -1340.7364 Loop time of 40.3897 on 1 procs for 1000 steps with 2000 atoms Performance: 2.139 ns/day, 11.219 hours/ns, 24.759 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.123 | 40.123 | 40.123 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045827 | 0.045827 | 0.045827 | 0.0 | 0.11 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.19022 | 0.19022 | 0.19022 | 0.0 | 0.47 Other | | 0.03104 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214366.0 ave 214366 max 214366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214366 Ave neighs/atom = 107.18300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.372200475168, Press = 6.04422841061104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8390.1928 -8390.1928 -8479.011 -8479.011 343.73552 343.73552 23543.032 23543.032 -1340.7364 -1340.7364 17000 -8394.5612 -8394.5612 -8478.826 -8478.826 326.11363 326.11363 23490.852 23490.852 2369.3452 2369.3452 Loop time of 41.1544 on 1 procs for 1000 steps with 2000 atoms Performance: 2.099 ns/day, 11.432 hours/ns, 24.299 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.988 | 40.988 | 40.988 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025669 | 0.025669 | 0.025669 | 0.0 | 0.06 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.12976 | 0.12976 | 0.12976 | 0.0 | 0.32 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214678.0 ave 214678 max 214678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214678 Ave neighs/atom = 107.33900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.671676391178, Press = 5.56057278727177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8394.5612 -8394.5612 -8478.826 -8478.826 326.11363 326.11363 23490.852 23490.852 2369.3452 2369.3452 18000 -8392.5037 -8392.5037 -8479.3086 -8479.3086 335.94376 335.94376 23457.678 23457.678 4835.8233 4835.8233 Loop time of 41.5411 on 1 procs for 1000 steps with 2000 atoms Performance: 2.080 ns/day, 11.539 hours/ns, 24.073 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.333 | 41.333 | 41.333 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03698 | 0.03698 | 0.03698 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.13982 | 0.13982 | 0.13982 | 0.0 | 0.34 Other | | 0.03115 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215042.0 ave 215042 max 215042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215042 Ave neighs/atom = 107.52100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.662336056532, Press = -1.9267616552734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8392.5037 -8392.5037 -8479.3086 -8479.3086 335.94376 335.94376 23457.678 23457.678 4835.8233 4835.8233 19000 -8397.0085 -8397.0085 -8481.4816 -8481.4816 326.91975 326.91975 23514.479 23514.479 -176.08763 -176.08763 Loop time of 41.2283 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.452 hours/ns, 24.255 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.061 | 41.061 | 41.061 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025813 | 0.025813 | 0.025813 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.32 Other | | 0.01103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215416.0 ave 215416 max 215416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215416 Ave neighs/atom = 107.70800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.623004485404, Press = -3.0858968188859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8397.0085 -8397.0085 -8481.4816 -8481.4816 326.91975 326.91975 23514.479 23514.479 -176.08763 -176.08763 20000 -8391.2818 -8391.2818 -8477.65 -8477.65 334.25373 334.25373 23552.785 23552.785 -1986.8028 -1986.8028 Loop time of 45.5928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.895 ns/day, 12.665 hours/ns, 21.933 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.436 | 45.436 | 45.436 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045959 | 0.045959 | 0.045959 | 0.0 | 0.10 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.098752 | 0.098752 | 0.098752 | 0.0 | 0.22 Other | | 0.01217 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214962.0 ave 214962 max 214962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214962 Ave neighs/atom = 107.48100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.492055995689, Press = 1.56286635337128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8391.2818 -8391.2818 -8477.65 -8477.65 334.25373 334.25373 23552.785 23552.785 -1986.8028 -1986.8028 21000 -8393.9755 -8393.9755 -8479.952 -8479.952 332.73813 332.73813 23531.921 23531.921 -1096.0591 -1096.0591 Loop time of 40.5846 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.274 hours/ns, 24.640 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.413 | 40.413 | 40.413 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025526 | 0.025526 | 0.025526 | 0.0 | 0.06 Output | 6.14e-05 | 6.14e-05 | 6.14e-05 | 0.0 | 0.00 Modify | 0.13463 | 0.13463 | 0.13463 | 0.0 | 0.33 Other | | 0.01093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214224.0 ave 214224 max 214224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214224 Ave neighs/atom = 107.11200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.348301001091, Press = 5.40042010942007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8393.9755 -8393.9755 -8479.952 -8479.952 332.73813 332.73813 23531.921 23531.921 -1096.0591 -1096.0591 22000 -8393.6738 -8393.6738 -8478.8109 -8478.8109 329.48967 329.48967 23514.87 23514.87 635.12399 635.12399 Loop time of 38.7947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.227 ns/day, 10.776 hours/ns, 25.777 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.607 | 38.607 | 38.607 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045611 | 0.045611 | 0.045611 | 0.0 | 0.12 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.11127 | 0.11127 | 0.11127 | 0.0 | 0.29 Other | | 0.03081 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214510.0 ave 214510 max 214510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214510 Ave neighs/atom = 107.25500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.438012314045, Press = 4.06283402947805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8393.6738 -8393.6738 -8478.8109 -8478.8109 329.48967 329.48967 23514.87 23514.87 635.12399 635.12399 23000 -8390.5703 -8390.5703 -8477.8665 -8477.8665 337.84547 337.84547 23494.353 23494.353 2500.1953 2500.1953 Loop time of 39.4071 on 1 procs for 1000 steps with 2000 atoms Performance: 2.192 ns/day, 10.946 hours/ns, 25.376 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.24 | 39.24 | 39.24 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025562 | 0.025562 | 0.025562 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.13086 | 0.13086 | 0.13086 | 0.0 | 0.33 Other | | 0.01111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214876.0 ave 214876 max 214876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214876 Ave neighs/atom = 107.43800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.402264610334, Press = 2.59811145095333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8390.5703 -8390.5703 -8477.8665 -8477.8665 337.84547 337.84547 23494.353 23494.353 2500.1953 2500.1953 24000 -8396.0426 -8396.0426 -8480.8569 -8480.8569 328.24024 328.24024 23489.477 23489.477 1958.526 1958.526 Loop time of 41.1788 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.439 hours/ns, 24.284 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.984 | 40.984 | 40.984 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033808 | 0.033808 | 0.033808 | 0.0 | 0.08 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 0.36 Other | | 0.01091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214942.0 ave 214942 max 214942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214942 Ave neighs/atom = 107.47100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.331564258424, Press = -1.8688202089352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8396.0426 -8396.0426 -8480.8569 -8480.8569 328.24024 328.24024 23489.477 23489.477 1958.526 1958.526 25000 -8391.1238 -8391.1238 -8478.1777 -8478.1777 336.9074 336.9074 23551.824 23551.824 -1933.7852 -1933.7852 Loop time of 38.2945 on 1 procs for 1000 steps with 2000 atoms Performance: 2.256 ns/day, 10.637 hours/ns, 26.113 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.128 | 38.128 | 38.128 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025631 | 0.025631 | 0.025631 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12986 | 0.12986 | 0.12986 | 0.0 | 0.34 Other | | 0.01093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215162.0 ave 215162 max 215162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215162 Ave neighs/atom = 107.58100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.33322426176, Press = -2.716150652223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8391.1238 -8391.1238 -8478.1777 -8478.1777 336.9074 336.9074 23551.824 23551.824 -1933.7852 -1933.7852 26000 -8390.3509 -8390.3509 -8475.6158 -8475.6158 329.98411 329.98411 23557.512 23557.512 -1803.3318 -1803.3318 Loop time of 40.6525 on 1 procs for 1000 steps with 2000 atoms Performance: 2.125 ns/day, 11.292 hours/ns, 24.599 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.386 | 40.386 | 40.386 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 0.26 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.37 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214514.0 ave 214514 max 214514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214514 Ave neighs/atom = 107.25700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.301065153608, Press = 2.40197723343952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8390.3509 -8390.3509 -8475.6158 -8475.6158 329.98411 329.98411 23557.512 23557.512 -1803.3318 -1803.3318 27000 -8394.9433 -8394.9433 -8478.76 -8478.76 324.37922 324.37922 23515.356 23515.356 409.02345 409.02345 Loop time of 40.8765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.355 hours/ns, 24.464 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.69 | 40.69 | 40.69 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045769 | 0.045769 | 0.045769 | 0.0 | 0.11 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12956 | 0.12956 | 0.12956 | 0.0 | 0.32 Other | | 0.01093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213912.0 ave 213912 max 213912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213912 Ave neighs/atom = 106.95600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.246557894056, Press = 2.88187463505517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8394.9433 -8394.9433 -8478.76 -8478.76 324.37922 324.37922 23515.356 23515.356 409.02345 409.02345 28000 -8390.1208 -8390.1208 -8478.0919 -8478.0919 340.45729 340.45729 23519.363 23519.363 587.56358 587.56358 Loop time of 38.1396 on 1 procs for 1000 steps with 2000 atoms Performance: 2.265 ns/day, 10.594 hours/ns, 26.219 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.008 | 38.008 | 38.008 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02883 | 0.02883 | 0.02883 | 0.0 | 0.08 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.091196 | 0.091196 | 0.091196 | 0.0 | 0.24 Other | | 0.01134 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214792.0 ave 214792 max 214792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214792 Ave neighs/atom = 107.39600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.313022142337, Press = 1.81267395846064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8390.1208 -8390.1208 -8478.0919 -8478.0919 340.45729 340.45729 23519.363 23519.363 587.56358 587.56358 29000 -8392.4212 -8392.4212 -8479.199 -8479.199 335.83889 335.83889 23506.92 23506.92 1110.7028 1110.7028 Loop time of 32.4675 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.019 hours/ns, 30.800 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.341 | 32.341 | 32.341 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025731 | 0.025731 | 0.025731 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.089685 | 0.089685 | 0.089685 | 0.0 | 0.28 Other | | 0.01099 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214446.0 ave 214446 max 214446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214446 Ave neighs/atom = 107.22300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.37273153981, Press = 2.10101819971381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8392.4212 -8392.4212 -8479.199 -8479.199 335.83889 335.83889 23506.92 23506.92 1110.7028 1110.7028 30000 -8390.9479 -8390.9479 -8476.3631 -8476.3631 330.56563 330.56563 23490.905 23490.905 3081.1935 3081.1935 Loop time of 33.3925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.587 ns/day, 9.276 hours/ns, 29.947 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.266 | 33.266 | 33.266 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025669 | 0.025669 | 0.025669 | 0.0 | 0.08 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.089575 | 0.089575 | 0.089575 | 0.0 | 0.27 Other | | 0.01095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214768.0 ave 214768 max 214768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214768 Ave neighs/atom = 107.38400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.538674274783, Press = -0.97957474679296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8390.9479 -8390.9479 -8476.3631 -8476.3631 330.56563 330.56563 23490.905 23490.905 3081.1935 3081.1935 31000 -8390.5163 -8390.5163 -8477.8498 -8477.8498 337.98974 337.98974 23540 23540 -960.26171 -960.26171 Loop time of 32.9183 on 1 procs for 1000 steps with 2000 atoms Performance: 2.625 ns/day, 9.144 hours/ns, 30.378 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.731 | 32.731 | 32.731 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025527 | 0.025527 | 0.025527 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.46 Other | | 0.01091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215038.0 ave 215038 max 215038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215038 Ave neighs/atom = 107.51900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.528198421739, Press = -3.94785995476952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8390.5163 -8390.5163 -8477.8498 -8477.8498 337.98974 337.98974 23540 23540 -960.26171 -960.26171 32000 -8394.4143 -8394.4143 -8481.0731 -8481.0731 335.37853 335.37853 23562.058 23562.058 -3509.2803 -3509.2803 Loop time of 31.0756 on 1 procs for 1000 steps with 2000 atoms Performance: 2.780 ns/day, 8.632 hours/ns, 32.180 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.923 | 30.923 | 30.923 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 0.08 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.1165 | 0.1165 | 0.1165 | 0.0 | 0.37 Other | | 0.01085 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214546.0 ave 214546 max 214546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214546 Ave neighs/atom = 107.27300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.467519541422, Press = 0.490181597307246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8394.4143 -8394.4143 -8481.0731 -8481.0731 335.37853 335.37853 23562.058 23562.058 -3509.2803 -3509.2803 33000 -8392.2915 -8392.2915 -8478.3845 -8478.3845 333.18889 333.18889 23536.574 23536.574 -1020.3518 -1020.3518 Loop time of 31.7903 on 1 procs for 1000 steps with 2000 atoms Performance: 2.718 ns/day, 8.831 hours/ns, 31.456 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.662 | 31.662 | 31.662 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025667 | 0.025667 | 0.025667 | 0.0 | 0.08 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.091613 | 0.091613 | 0.091613 | 0.0 | 0.29 Other | | 0.01117 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214474.0 ave 214474 max 214474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214474 Ave neighs/atom = 107.23700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.466696558389, Press = 2.41437557913721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8392.2915 -8392.2915 -8478.3845 -8478.3845 333.18889 333.18889 23536.574 23536.574 -1020.3518 -1020.3518 34000 -8388.8361 -8388.8361 -8476.6799 -8476.6799 339.96458 339.96458 23517.157 23517.157 964.56842 964.56842 Loop time of 31.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 2.743 ns/day, 8.751 hours/ns, 31.743 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.355 | 31.355 | 31.355 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.11103 | 0.11103 | 0.11103 | 0.0 | 0.35 Other | | 0.01099 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214554.0 ave 214554 max 214554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214554 Ave neighs/atom = 107.27700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.502317768317, Press = 2.81670509914871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8388.8361 -8388.8361 -8476.6799 -8476.6799 339.96458 339.96458 23517.157 23517.157 964.56842 964.56842 35000 -8395.163 -8395.163 -8480.6876 -8480.6876 330.98915 330.98915 23492.204 23492.204 1669.5519 1669.5519 Loop time of 31.9578 on 1 procs for 1000 steps with 2000 atoms Performance: 2.704 ns/day, 8.877 hours/ns, 31.291 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.831 | 31.831 | 31.831 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025582 | 0.025582 | 0.025582 | 0.0 | 0.08 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.090644 | 0.090644 | 0.090644 | 0.0 | 0.28 Other | | 0.01094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214440.0 ave 214440 max 214440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214440 Ave neighs/atom = 107.22000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.534888833729, Press = 1.31206474621238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8395.163 -8395.163 -8480.6876 -8480.6876 330.98915 330.98915 23492.204 23492.204 1669.5519 1669.5519 36000 -8389.5405 -8389.5405 -8477.5686 -8477.5686 340.67751 340.67751 23510.808 23510.808 1197.9035 1197.9035 Loop time of 32.9294 on 1 procs for 1000 steps with 2000 atoms Performance: 2.624 ns/day, 9.147 hours/ns, 30.368 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.803 | 32.803 | 32.803 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025837 | 0.025837 | 0.025837 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.09001 | 0.09001 | 0.09001 | 0.0 | 0.27 Other | | 0.01092 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215112.0 ave 215112 max 215112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215112 Ave neighs/atom = 107.55600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.524466081896, Press = -2.25307366565583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8389.5405 -8389.5405 -8477.5686 -8477.5686 340.67751 340.67751 23510.808 23510.808 1197.9035 1197.9035 37000 -8392.8156 -8392.8156 -8476.8248 -8476.8248 325.12454 325.12454 23560.955 23560.955 -2549.7101 -2549.7101 Loop time of 32.9857 on 1 procs for 1000 steps with 2000 atoms Performance: 2.619 ns/day, 9.163 hours/ns, 30.316 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.859 | 32.859 | 32.859 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025517 | 0.025517 | 0.025517 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.090038 | 0.090038 | 0.090038 | 0.0 | 0.27 Other | | 0.01102 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214632.0 ave 214632 max 214632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214632 Ave neighs/atom = 107.31600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.473519955526, Press = -2.38220580345894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8392.8156 -8392.8156 -8476.8248 -8476.8248 325.12454 325.12454 23560.955 23560.955 -2549.7101 -2549.7101 38000 -8391.6252 -8391.6252 -8478.0177 -8478.0177 334.34796 334.34796 23572.908 23572.908 -3524.2831 -3524.2831 Loop time of 31.437 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.732 hours/ns, 31.810 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.291 | 31.291 | 31.291 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025525 | 0.025525 | 0.025525 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089578 | 0.089578 | 0.089578 | 0.0 | 0.28 Other | | 0.03091 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214100.0 ave 214100 max 214100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214100 Ave neighs/atom = 107.05000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.453507370209, Press = 1.29358006071966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8391.6252 -8391.6252 -8478.0177 -8478.0177 334.34796 334.34796 23572.908 23572.908 -3524.2831 -3524.2831 39000 -8391.1242 -8391.1242 -8477.6741 -8477.6741 334.95714 334.95714 23532.258 23532.258 -473.72122 -473.72122 Loop time of 30.9493 on 1 procs for 1000 steps with 2000 atoms Performance: 2.792 ns/day, 8.597 hours/ns, 32.311 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.783 | 30.783 | 30.783 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025419 | 0.025419 | 0.025419 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.12982 | 0.12982 | 0.12982 | 0.0 | 0.42 Other | | 0.01094 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214080.0 ave 214080 max 214080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214080 Ave neighs/atom = 107.04000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.398584251113, Press = 3.2410546706958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8391.1242 -8391.1242 -8477.6741 -8477.6741 334.95714 334.95714 23532.258 23532.258 -473.72122 -473.72122 40000 -8394.194 -8394.194 -8478.8275 -8478.8275 327.54067 327.54067 23489.285 23489.285 2432.2082 2432.2082 Loop time of 33.2441 on 1 procs for 1000 steps with 2000 atoms Performance: 2.599 ns/day, 9.234 hours/ns, 30.081 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.076 | 33.076 | 33.076 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.1309 | 0.1309 | 0.1309 | 0.0 | 0.39 Other | | 0.01128 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214330.0 ave 214330 max 214330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214330 Ave neighs/atom = 107.16500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.40024638428, Press = 1.62241999014175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8394.194 -8394.194 -8478.8275 -8478.8275 327.54067 327.54067 23489.285 23489.285 2432.2082 2432.2082 41000 -8391.7511 -8391.7511 -8476.8596 -8476.8596 329.37901 329.37901 23510.644 23510.644 1385.3105 1385.3105 Loop time of 33.4121 on 1 procs for 1000 steps with 2000 atoms Performance: 2.586 ns/day, 9.281 hours/ns, 29.929 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.24 | 33.24 | 33.24 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026704 | 0.026704 | 0.026704 | 0.0 | 0.08 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.13398 | 0.13398 | 0.13398 | 0.0 | 0.40 Other | | 0.01165 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215030.0 ave 215030 max 215030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215030 Ave neighs/atom = 107.51500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.504218422919, Press = 0.511068382947687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8391.7511 -8391.7511 -8476.8596 -8476.8596 329.37901 329.37901 23510.644 23510.644 1385.3105 1385.3105 42000 -8389.7596 -8389.7596 -8477.3011 -8477.3011 338.79482 338.79482 23529.907 23529.907 -241.98503 -241.98503 Loop time of 33.2314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.600 ns/day, 9.231 hours/ns, 30.092 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.082 | 33.082 | 33.082 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026249 | 0.026249 | 0.026249 | 0.0 | 0.08 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.11234 | 0.11234 | 0.11234 | 0.0 | 0.34 Other | | 0.01118 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214718.0 ave 214718 max 214718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214718 Ave neighs/atom = 107.35900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.54382443323, Press = 0.961791003159713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8389.7596 -8389.7596 -8477.3011 -8477.3011 338.79482 338.79482 23529.907 23529.907 -241.98503 -241.98503 43000 -8393.3424 -8393.3424 -8479.7634 -8479.7634 334.45841 334.45841 23527.704 23527.704 -443.07064 -443.07064 Loop time of 32.4156 on 1 procs for 1000 steps with 2000 atoms Performance: 2.665 ns/day, 9.004 hours/ns, 30.849 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.217 | 32.217 | 32.217 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065863 | 0.065863 | 0.065863 | 0.0 | 0.20 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11133 | 0.11133 | 0.11133 | 0.0 | 0.34 Other | | 0.02182 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214430.0 ave 214430 max 214430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214430 Ave neighs/atom = 107.21500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.645855857171, Press = 0.629086872309785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8393.3424 -8393.3424 -8479.7634 -8479.7634 334.45841 334.45841 23527.704 23527.704 -443.07064 -443.07064 44000 -8389.4367 -8389.4367 -8475.9951 -8475.9951 334.98973 334.98973 23537.893 23537.893 -564.39097 -564.39097 Loop time of 33.4695 on 1 procs for 1000 steps with 2000 atoms Performance: 2.581 ns/day, 9.297 hours/ns, 29.878 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.341 | 33.341 | 33.341 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025601 | 0.025601 | 0.025601 | 0.0 | 0.08 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.092443 | 0.092443 | 0.092443 | 0.0 | 0.28 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214906.0 ave 214906 max 214906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214906 Ave neighs/atom = 107.45300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.690145283058, Press = 0.334124246906711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8389.4367 -8389.4367 -8475.9951 -8475.9951 334.98973 334.98973 23537.893 23537.893 -564.39097 -564.39097 45000 -8392.7544 -8392.7544 -8480.0069 -8480.0069 337.67604 337.67604 23525.592 23525.592 -407.50839 -407.50839 Loop time of 32.6262 on 1 procs for 1000 steps with 2000 atoms Performance: 2.648 ns/day, 9.063 hours/ns, 30.650 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.48 | 32.48 | 32.48 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025541 | 0.025541 | 0.025541 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.10984 | 0.10984 | 0.10984 | 0.0 | 0.34 Other | | 0.011 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214236.0 ave 214236 max 214236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214236 Ave neighs/atom = 107.11800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.747786947873, Press = 0.760264056159193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8392.7544 -8392.7544 -8480.0069 -8480.0069 337.67604 337.67604 23525.592 23525.592 -407.50839 -407.50839 46000 -8392.103 -8392.103 -8478.9725 -8478.9725 336.19403 336.19403 23525.119 23525.119 -266.12929 -266.12929 Loop time of 32.7355 on 1 procs for 1000 steps with 2000 atoms Performance: 2.639 ns/day, 9.093 hours/ns, 30.548 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.587 | 32.587 | 32.587 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02663 | 0.02663 | 0.02663 | 0.0 | 0.08 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.090918 | 0.090918 | 0.090918 | 0.0 | 0.28 Other | | 0.03096 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214756.0 ave 214756 max 214756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214756 Ave neighs/atom = 107.37800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.83986964379, Press = -0.122702541159671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8392.103 -8392.103 -8478.9725 -8478.9725 336.19403 336.19403 23525.119 23525.119 -266.12929 -266.12929 47000 -8390.1381 -8390.1381 -8477.6343 -8477.6343 338.61928 338.61928 23576.946 23576.946 -3654.0841 -3654.0841 Loop time of 32.6111 on 1 procs for 1000 steps with 2000 atoms Performance: 2.649 ns/day, 9.059 hours/ns, 30.664 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.459 | 32.459 | 32.459 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025546 | 0.025546 | 0.025546 | 0.0 | 0.08 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11411 | 0.11411 | 0.11411 | 0.0 | 0.35 Other | | 0.01195 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214568.0 ave 214568 max 214568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214568 Ave neighs/atom = 107.28400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.859686156885, Press = 0.294554090639245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8390.1381 -8390.1381 -8477.6343 -8477.6343 338.61928 338.61928 23576.946 23576.946 -3654.0841 -3654.0841 48000 -8390.0926 -8390.0926 -8477.8923 -8477.8923 339.79419 339.79419 23560.418 23560.418 -2617.922 -2617.922 Loop time of 31.7141 on 1 procs for 1000 steps with 2000 atoms Performance: 2.724 ns/day, 8.809 hours/ns, 31.532 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.567 | 31.567 | 31.567 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 0.08 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.1105 | 0.1105 | 0.1105 | 0.0 | 0.35 Other | | 0.01106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214220.0 ave 214220 max 214220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214220 Ave neighs/atom = 107.11000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.888631395301, Press = 2.31321439161652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8390.0926 -8390.0926 -8477.8923 -8477.8923 339.79419 339.79419 23560.418 23560.418 -2617.922 -2617.922 49000 -8395.9301 -8395.9301 -8479.4264 -8479.4264 323.13932 323.13932 23506.313 23506.313 971.92771 971.92771 Loop time of 31.6696 on 1 procs for 1000 steps with 2000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.576 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.543 | 31.543 | 31.543 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 0.08 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.090157 | 0.090157 | 0.090157 | 0.0 | 0.28 Other | | 0.01083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214150.0 ave 214150 max 214150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214150 Ave neighs/atom = 107.07500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.83982474117, Press = 1.87230125195197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8395.9301 -8395.9301 -8479.4264 -8479.4264 323.13932 323.13932 23506.313 23506.313 971.92771 971.92771 50000 -8394.2663 -8394.2663 -8479.348 -8479.348 329.27482 329.27482 23508.601 23508.601 729.43595 729.43595 Loop time of 34.0765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.535 ns/day, 9.466 hours/ns, 29.346 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.895 | 33.895 | 33.895 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040966 | 0.040966 | 0.040966 | 0.0 | 0.12 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.11009 | 0.11009 | 0.11009 | 0.0 | 0.32 Other | | 0.03091 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214880.0 ave 214880 max 214880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214880 Ave neighs/atom = 107.44000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.838042512869, Press = 0.852702134788486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8394.2663 -8394.2663 -8479.348 -8479.348 329.27482 329.27482 23508.601 23508.601 729.43595 729.43595 51000 -8388.3932 -8388.3932 -8476.7492 -8476.7492 341.94697 341.94697 23529.143 23529.143 347.44957 347.44957 Loop time of 33.0456 on 1 procs for 1000 steps with 2000 atoms Performance: 2.615 ns/day, 9.179 hours/ns, 30.261 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.897 | 32.897 | 32.897 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.34 Other | | 0.01103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214660.0 ave 214660 max 214660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214660 Ave neighs/atom = 107.33000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.900947584012, Press = 0.129393904745982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8388.3932 -8388.3932 -8476.7492 -8476.7492 341.94697 341.94697 23529.143 23529.143 347.44957 347.44957 52000 -8392.5609 -8392.5609 -8478.9998 -8478.9998 334.52739 334.52739 23525.883 23525.883 -266.60392 -266.60392 Loop time of 34.569 on 1 procs for 1000 steps with 2000 atoms Performance: 2.499 ns/day, 9.602 hours/ns, 28.928 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.421 | 34.421 | 34.421 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046439 | 0.046439 | 0.046439 | 0.0 | 0.13 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.090401 | 0.090401 | 0.090401 | 0.0 | 0.26 Other | | 0.01103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214486.0 ave 214486 max 214486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214486 Ave neighs/atom = 107.24300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.947220553586, Press = 0.206325470835348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8392.5609 -8392.5609 -8478.9998 -8478.9998 334.52739 334.52739 23525.883 23525.883 -266.60392 -266.60392 53000 -8395.2209 -8395.2209 -8480.4299 -8480.4299 329.76752 329.76752 23517.941 23517.941 -71.461179 -71.461179 Loop time of 30.6308 on 1 procs for 1000 steps with 2000 atoms Performance: 2.821 ns/day, 8.509 hours/ns, 32.647 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.504 | 30.504 | 30.504 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025844 | 0.025844 | 0.025844 | 0.0 | 0.08 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.090118 | 0.090118 | 0.090118 | 0.0 | 0.29 Other | | 0.0111 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214682.0 ave 214682 max 214682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214682 Ave neighs/atom = 107.34100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.968410720788, Press = 0.495076295839931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8395.2209 -8395.2209 -8480.4299 -8480.4299 329.76752 329.76752 23517.941 23517.941 -71.461179 -71.461179 54000 -8389.9594 -8389.9594 -8477.5282 -8477.5282 338.90042 338.90042 23524.453 23524.453 217.1676 217.1676 Loop time of 29.2971 on 1 procs for 1000 steps with 2000 atoms Performance: 2.949 ns/day, 8.138 hours/ns, 34.133 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.169 | 29.169 | 29.169 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025663 | 0.025663 | 0.025663 | 0.0 | 0.09 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.091095 | 0.091095 | 0.091095 | 0.0 | 0.31 Other | | 0.01097 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214824.0 ave 214824 max 214824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214824 Ave neighs/atom = 107.41200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.981714835712, Press = 0.443128063224107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8389.9594 -8389.9594 -8477.5282 -8477.5282 338.90042 338.90042 23524.453 23524.453 217.1676 217.1676 55000 -8391.592 -8391.592 -8478.913 -8478.913 337.94126 337.94126 23529.928 23529.928 -384.44726 -384.44726 Loop time of 30.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 2.791 ns/day, 8.599 hours/ns, 32.303 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.81 | 30.81 | 30.81 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025945 | 0.025945 | 0.025945 | 0.0 | 0.08 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.11005 | 0.11005 | 0.11005 | 0.0 | 0.36 Other | | 0.01096 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214662.0 ave 214662 max 214662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214662 Ave neighs/atom = 107.33100 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 23524.53509769 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0