# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.634428912401205*${_u_distance} variable latticeconst_converted equal 5.634428912401205*1 lattice fcc ${latticeconst_converted} lattice fcc 5.63442891240121 Lattice spacing in x,y,z = 5.63443 5.63443 5.63443 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.3443 56.3443 56.3443) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0220971 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 kim_interactions Kr #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Kr__MO_984281096460_004 pair_coeff * * Kr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 178875.026769171 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(1*1*${_u_distance}) variable V0_metal equal 178875.026769171/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 178875.026769171*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 178875.026769171 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -324.63234 -324.63234 -465.82667 -465.82667 273.15 273.15 178875.03 178875.03 843.11401 843.11401 1000 -171.24339 -171.24339 -302.74194 -302.74194 254.39288 254.39288 235183.36 235183.36 1037.3298 1037.3298 Loop time of 61.8481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.180 hours/ns, 16.169 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 | 60.259 | 60.259 | 60.259 | 0.0 | 97.43 Neigh | 1.1129 | 1.1129 | 1.1129 | 0.0 | 1.80 Comm | 0.14239 | 0.14239 | 0.14239 | 0.0 | 0.23 Output | 0.013098 | 0.013098 | 0.013098 | 0.0 | 0.02 Modify | 0.27996 | 0.27996 | 0.27996 | 0.0 | 0.45 Other | | 0.04083 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10799 ave 10799 max 10799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.29824e+06 ave 1.29824e+06 max 1.29824e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1298236 Ave neighs/atom = 324.559 Neighbor list builds = 12 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -171.24339 -171.24339 -302.74194 -302.74194 254.39288 254.39288 235183.36 235183.36 1037.3298 1037.3298 2000 -91.206626 -91.206626 -232.19717 -232.19717 272.75577 272.75577 299168.52 299168.52 470.78761 470.78761 Loop time of 50.6131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.707 ns/day, 14.059 hours/ns, 19.758 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.017 | 49.017 | 49.017 | 0.0 | 96.85 Neigh | 0.9146 | 0.9146 | 0.9146 | 0.0 | 1.81 Comm | 0.18893 | 0.18893 | 0.18893 | 0.0 | 0.37 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.42193 | 0.42193 | 0.42193 | 0.0 | 0.83 Other | | 0.07095 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01799e+06 ave 1.01799e+06 max 1.01799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1017988 Ave neighs/atom = 254.497 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -91.206626 -91.206626 -232.19717 -232.19717 272.75577 272.75577 299168.52 299168.52 470.78761 470.78761 3000 -55.750871 -55.750871 -195.71709 -195.71709 270.77414 270.77414 352987.11 352987.11 285.82694 285.82694 Loop time of 42.6284 on 1 procs for 1000 steps with 4000 atoms Performance: 2.027 ns/day, 11.841 hours/ns, 23.459 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.467 | 41.467 | 41.467 | 0.0 | 97.28 Neigh | 0.65712 | 0.65712 | 0.65712 | 0.0 | 1.54 Comm | 0.095039 | 0.095039 | 0.095039 | 0.0 | 0.22 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.36598 | 0.36598 | 0.36598 | 0.0 | 0.86 Other | | 0.04337 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8782 ave 8782 max 8782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 857732 ave 857732 max 857732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 857732 Ave neighs/atom = 214.433 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -55.750871 -55.750871 -195.71709 -195.71709 270.77414 270.77414 352987.11 352987.11 285.82694 285.82694 4000 -26.828429 -26.828429 -170.08619 -170.08619 277.14186 277.14186 406114.8 406114.8 207.12107 207.12107 Loop time of 35.1908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.455 ns/day, 9.775 hours/ns, 28.417 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.049 | 34.049 | 34.049 | 0.0 | 96.76 Neigh | 0.62707 | 0.62707 | 0.62707 | 0.0 | 1.78 Comm | 0.16489 | 0.16489 | 0.16489 | 0.0 | 0.47 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.3056 | 0.3056 | 0.3056 | 0.0 | 0.87 Other | | 0.04402 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8305 ave 8305 max 8305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 744188 ave 744188 max 744188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744188 Ave neighs/atom = 186.047 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -26.828429 -26.828429 -170.08619 -170.08619 277.14186 277.14186 406114.8 406114.8 207.12107 207.12107 5000 -9.1571844 -9.1571844 -150.6758 -150.6758 273.77737 273.77737 462514.11 462514.11 170.54704 170.54704 Loop time of 33.0486 on 1 procs for 1000 steps with 4000 atoms Performance: 2.614 ns/day, 9.180 hours/ns, 30.258 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.163 | 32.163 | 32.163 | 0.0 | 97.32 Neigh | 0.44737 | 0.44737 | 0.44737 | 0.0 | 1.35 Comm | 0.089751 | 0.089751 | 0.089751 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32307 | 0.32307 | 0.32307 | 0.0 | 0.98 Other | | 0.0258 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7834 ave 7834 max 7834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 650478 ave 650478 max 650478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650478 Ave neighs/atom = 162.619 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.61277405471, Press = 172.919907794387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -9.1571844 -9.1571844 -150.6758 -150.6758 273.77737 273.77737 462514.11 462514.11 170.54704 170.54704 6000 7.8368557 7.8368557 -134.03439 -134.03439 274.45954 274.45954 524595.01 524595.01 151.30418 151.30418 Loop time of 22.461 on 1 procs for 1000 steps with 4000 atoms Performance: 3.847 ns/day, 6.239 hours/ns, 44.522 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.692 | 21.692 | 21.692 | 0.0 | 96.58 Neigh | 0.37147 | 0.37147 | 0.37147 | 0.0 | 1.65 Comm | 0.095312 | 0.095312 | 0.095312 | 0.0 | 0.42 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.26421 | 0.26421 | 0.26421 | 0.0 | 1.18 Other | | 0.03803 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7468 ave 7468 max 7468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576850 ave 576850 max 576850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576850 Ave neighs/atom = 144.213 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.259594040996, Press = 158.367321387728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 7.8368557 7.8368557 -134.03439 -134.03439 274.45954 274.45954 524595.01 524595.01 151.30418 151.30418 7000 22.072115 22.072115 -118.69355 -118.69355 272.32072 272.32072 596530.86 596530.86 126.84665 126.84665 Loop time of 20.9605 on 1 procs for 1000 steps with 4000 atoms Performance: 4.122 ns/day, 5.822 hours/ns, 47.709 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.232 | 20.232 | 20.232 | 0.0 | 96.52 Neigh | 0.27644 | 0.27644 | 0.27644 | 0.0 | 1.32 Comm | 0.086325 | 0.086325 | 0.086325 | 0.0 | 0.41 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.33025 | 0.33025 | 0.33025 | 0.0 | 1.58 Other | | 0.0359 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508590 ave 508590 max 508590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508590 Ave neighs/atom = 127.147 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.19510245824, Press = 150.805535199279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 22.072115 22.072115 -118.69355 -118.69355 272.32072 272.32072 596530.86 596530.86 126.84665 126.84665 8000 34.107799 34.107799 -105.25782 -105.25782 269.61224 269.61224 673842.13 673842.13 110.68315 110.68315 Loop time of 22.2332 on 1 procs for 1000 steps with 4000 atoms Performance: 3.886 ns/day, 6.176 hours/ns, 44.978 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.352 | 21.352 | 21.352 | 0.0 | 96.04 Neigh | 0.30436 | 0.30436 | 0.30436 | 0.0 | 1.37 Comm | 0.13527 | 0.13527 | 0.13527 | 0.0 | 0.61 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.40007 | 0.40007 | 0.40007 | 0.0 | 1.80 Other | | 0.04133 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6639 ave 6639 max 6639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 450984 ave 450984 max 450984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450984 Ave neighs/atom = 112.746 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.085903740351, Press = 139.840037926724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 34.107799 34.107799 -105.25782 -105.25782 269.61224 269.61224 673842.13 673842.13 110.68315 110.68315 9000 49.623783 49.623783 -92.184472 -92.184472 274.33768 274.33768 771261.4 771261.4 124.50558 124.50558 Loop time of 16.279 on 1 procs for 1000 steps with 4000 atoms Performance: 5.307 ns/day, 4.522 hours/ns, 61.429 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.593 | 15.593 | 15.593 | 0.0 | 95.78 Neigh | 0.31529 | 0.31529 | 0.31529 | 0.0 | 1.94 Comm | 0.085251 | 0.085251 | 0.085251 | 0.0 | 0.52 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25893 | 0.25893 | 0.25893 | 0.0 | 1.59 Other | | 0.02681 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6252 ave 6252 max 6252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 394212 ave 394212 max 394212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394212 Ave neighs/atom = 98.553 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.080309029489, Press = 135.498012519916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 49.623783 49.623783 -92.184472 -92.184472 274.33768 274.33768 771261.4 771261.4 124.50558 124.50558 10000 58.431145 58.431145 -82.00453 -82.00453 271.68233 271.68233 883458.6 883458.6 103.24499 103.24499 Loop time of 16.2371 on 1 procs for 1000 steps with 4000 atoms Performance: 5.321 ns/day, 4.510 hours/ns, 61.587 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.528 | 15.528 | 15.528 | 0.0 | 95.63 Neigh | 0.29566 | 0.29566 | 0.29566 | 0.0 | 1.82 Comm | 0.083987 | 0.083987 | 0.083987 | 0.0 | 0.52 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.29282 | 0.29282 | 0.29282 | 0.0 | 1.80 Other | | 0.03696 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5959 ave 5959 max 5959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343812 ave 343812 max 343812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343812 Ave neighs/atom = 85.953 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.12078929479, Press = 130.193584355227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 58.431145 58.431145 -82.00453 -82.00453 271.68233 271.68233 883458.6 883458.6 103.24499 103.24499 11000 67.419451 67.419451 -72.248479 -72.248479 270.19708 270.19708 1019240.1 1019240.1 99.495645 99.495645 Loop time of 13.3282 on 1 procs for 1000 steps with 4000 atoms Performance: 6.483 ns/day, 3.702 hours/ns, 75.029 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.698 | 12.698 | 12.698 | 0.0 | 95.27 Neigh | 0.28194 | 0.28194 | 0.28194 | 0.0 | 2.12 Comm | 0.055266 | 0.055266 | 0.055266 | 0.0 | 0.41 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2693 | 0.2693 | 0.2693 | 0.0 | 2.02 Other | | 0.02393 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 301344 ave 301344 max 301344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301344 Ave neighs/atom = 75.336 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.20903714457, Press = 125.879849694886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 67.419451 67.419451 -72.248479 -72.248479 270.19708 270.19708 1019240.1 1019240.1 99.495645 99.495645 12000 76.511978 76.511978 -63.620739 -63.620739 271.09624 271.09624 1176798.4 1176798.4 86.610993 86.610993 Loop time of 11.4785 on 1 procs for 1000 steps with 4000 atoms Performance: 7.527 ns/day, 3.188 hours/ns, 87.119 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.791 | 10.791 | 10.791 | 0.0 | 94.01 Neigh | 0.27041 | 0.27041 | 0.27041 | 0.0 | 2.36 Comm | 0.067436 | 0.067436 | 0.067436 | 0.0 | 0.59 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32689 | 0.32689 | 0.32689 | 0.0 | 2.85 Other | | 0.02262 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5307 ave 5307 max 5307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260666 ave 260666 max 260666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260666 Ave neighs/atom = 65.1665 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.115401982759, Press = 121.054935482278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 76.511978 76.511978 -63.620739 -63.620739 271.09624 271.09624 1176798.4 1176798.4 86.610993 86.610993 13000 88.173493 88.173493 -56.54573 -56.54573 279.96915 279.96915 1365236 1365236 82.087009 82.087009 Loop time of 9.26798 on 1 procs for 1000 steps with 4000 atoms Performance: 9.322 ns/day, 2.574 hours/ns, 107.898 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6514 | 8.6514 | 8.6514 | 0.0 | 93.35 Neigh | 0.24679 | 0.24679 | 0.24679 | 0.0 | 2.66 Comm | 0.062475 | 0.062475 | 0.062475 | 0.0 | 0.67 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28479 | 0.28479 | 0.28479 | 0.0 | 3.07 Other | | 0.02249 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5028 ave 5028 max 5028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225936 ave 225936 max 225936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225936 Ave neighs/atom = 56.484 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.032663114354, Press = 116.527207567322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 88.173493 88.173493 -56.54573 -56.54573 279.96915 279.96915 1365236 1365236 82.087009 82.087009 14000 89.686218 89.686218 -49.930608 -49.930608 270.09822 270.09822 1587404.2 1587404.2 70.314172 70.314172 Loop time of 9.85452 on 1 procs for 1000 steps with 4000 atoms Performance: 8.768 ns/day, 2.737 hours/ns, 101.476 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1405 | 9.1405 | 9.1405 | 0.0 | 92.75 Neigh | 0.27595 | 0.27595 | 0.27595 | 0.0 | 2.80 Comm | 0.075074 | 0.075074 | 0.075074 | 0.0 | 0.76 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32825 | 0.32825 | 0.32825 | 0.0 | 3.33 Other | | 0.03465 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4692 ave 4692 max 4692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193584 ave 193584 max 193584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193584 Ave neighs/atom = 48.396 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.012051508184, Press = 111.966963714588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 89.686218 89.686218 -49.930608 -49.930608 270.09822 270.09822 1587404.2 1587404.2 70.314172 70.314172 15000 96.611679 96.611679 -44.140863 -44.140863 272.29534 272.29534 1853617.2 1853617.2 62.184959 62.184959 Loop time of 9.29689 on 1 procs for 1000 steps with 4000 atoms Performance: 9.293 ns/day, 2.582 hours/ns, 107.563 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4543 | 8.4543 | 8.4543 | 0.0 | 90.94 Neigh | 0.3375 | 0.3375 | 0.3375 | 0.0 | 3.63 Comm | 0.059174 | 0.059174 | 0.059174 | 0.0 | 0.64 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.40588 | 0.40588 | 0.40588 | 0.0 | 4.37 Other | | 0.04 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4382 ave 4382 max 4382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167380 ave 167380 max 167380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167380 Ave neighs/atom = 41.845 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.985777743016, Press = 107.642536346229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 96.611679 96.611679 -44.140863 -44.140863 272.29534 272.29534 1853617.2 1853617.2 62.184959 62.184959 16000 102.50871 102.50871 -36.805137 -36.805137 269.51208 269.51208 2162582.4 2162582.4 55.536181 55.536181 Loop time of 6.17448 on 1 procs for 1000 steps with 4000 atoms Performance: 13.993 ns/day, 1.715 hours/ns, 161.957 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.602 | 5.602 | 5.602 | 0.0 | 90.73 Neigh | 0.20777 | 0.20777 | 0.20777 | 0.0 | 3.36 Comm | 0.081593 | 0.081593 | 0.081593 | 0.0 | 1.32 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.26127 | 0.26127 | 0.26127 | 0.0 | 4.23 Other | | 0.02184 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143576 ave 143576 max 143576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143576 Ave neighs/atom = 35.894 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.905463463984, Press = 103.239649964801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 102.50871 102.50871 -36.805137 -36.805137 269.51208 269.51208 2162582.4 2162582.4 55.536181 55.536181 17000 109.88058 109.88058 -31.663103 -31.663103 273.82585 273.82585 2530413.1 2530413.1 49.391945 49.391945 Loop time of 5.10101 on 1 procs for 1000 steps with 4000 atoms Performance: 16.938 ns/day, 1.417 hours/ns, 196.040 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.596 | 4.596 | 4.596 | 0.0 | 90.10 Neigh | 0.18769 | 0.18769 | 0.18769 | 0.0 | 3.68 Comm | 0.040399 | 0.040399 | 0.040399 | 0.0 | 0.79 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.25543 | 0.25543 | 0.25543 | 0.0 | 5.01 Other | | 0.02137 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3868 ave 3868 max 3868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123114 ave 123114 max 123114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123114 Ave neighs/atom = 30.7785 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.914785110366, Press = 99.0193615400117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 109.88058 109.88058 -31.663103 -31.663103 273.82585 273.82585 2530413.1 2530413.1 49.391945 49.391945 18000 112.81258 112.81258 -27.795075 -27.795075 272.01504 272.01504 2970041.4 2970041.4 43.417233 43.417233 Loop time of 5.05029 on 1 procs for 1000 steps with 4000 atoms Performance: 17.108 ns/day, 1.403 hours/ns, 198.009 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4858 | 4.4858 | 4.4858 | 0.0 | 88.82 Neigh | 0.20739 | 0.20739 | 0.20739 | 0.0 | 4.11 Comm | 0.06741 | 0.06741 | 0.06741 | 0.0 | 1.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25564 | 0.25564 | 0.25564 | 0.0 | 5.06 Other | | 0.03402 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3607 ave 3607 max 3607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105458 ave 105458 max 105458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105458 Ave neighs/atom = 26.3645 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.826580531178, Press = 95.0008704089561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 112.81258 112.81258 -27.795075 -27.795075 272.01504 272.01504 2970041.4 2970041.4 43.417233 43.417233 19000 116.86654 116.86654 -23.863904 -23.863904 272.25258 272.25258 3489056.3 3489056.3 37.610937 37.610937 Loop time of 4.40013 on 1 procs for 1000 steps with 4000 atoms Performance: 19.636 ns/day, 1.222 hours/ns, 227.266 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8635 | 3.8635 | 3.8635 | 0.0 | 87.80 Neigh | 0.18354 | 0.18354 | 0.18354 | 0.0 | 4.17 Comm | 0.048456 | 0.048456 | 0.048456 | 0.0 | 1.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28386 | 0.28386 | 0.28386 | 0.0 | 6.45 Other | | 0.02072 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90214 ave 90214 max 90214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90214 Ave neighs/atom = 22.5535 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.739620845747, Press = 91.1227206824655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 116.86654 116.86654 -23.863904 -23.863904 272.25258 272.25258 3489056.3 3489056.3 37.610937 37.610937 20000 120.12229 120.12229 -20.9756 -20.9756 272.96345 272.96345 4103896.7 4103896.7 33.078657 33.078657 Loop time of 3.89248 on 1 procs for 1000 steps with 4000 atoms Performance: 22.197 ns/day, 1.081 hours/ns, 256.905 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3627 | 3.3627 | 3.3627 | 0.0 | 86.39 Neigh | 0.17009 | 0.17009 | 0.17009 | 0.0 | 4.37 Comm | 0.033742 | 0.033742 | 0.033742 | 0.0 | 0.87 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.30636 | 0.30636 | 0.30636 | 0.0 | 7.87 Other | | 0.0195 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3168 ave 3168 max 3168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77030 ave 77030 max 77030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77030 Ave neighs/atom = 19.2575 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.681453346741, Press = 87.4078131258983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 120.12229 120.12229 -20.9756 -20.9756 272.96345 272.96345 4103896.7 4103896.7 33.078657 33.078657 21000 124.0612 124.0612 -17.794382 -17.794382 274.42923 274.42923 4836516.6 4836516.6 28.09031 28.09031 Loop time of 3.91492 on 1 procs for 1000 steps with 4000 atoms Performance: 22.069 ns/day, 1.087 hours/ns, 255.433 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3342 | 3.3342 | 3.3342 | 0.0 | 85.17 Neigh | 0.19136 | 0.19136 | 0.19136 | 0.0 | 4.89 Comm | 0.053616 | 0.053616 | 0.053616 | 0.0 | 1.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30156 | 0.30156 | 0.30156 | 0.0 | 7.70 Other | | 0.0342 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65930 ave 65930 max 65930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65930 Ave neighs/atom = 16.4825 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.724231506289, Press = 83.88279218494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 124.0612 124.0612 -17.794382 -17.794382 274.42923 274.42923 4836516.6 4836516.6 28.09031 28.09031 22000 126.77654 126.77654 -15.426948 -15.426948 275.1023 275.1023 5695421.6 5695421.6 23.802116 23.802116 Loop time of 2.92542 on 1 procs for 1000 steps with 4000 atoms Performance: 29.534 ns/day, 0.813 hours/ns, 341.832 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.495 | 2.495 | 2.495 | 0.0 | 85.29 Neigh | 0.15222 | 0.15222 | 0.15222 | 0.0 | 5.20 Comm | 0.029795 | 0.029795 | 0.029795 | 0.0 | 1.02 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.22975 | 0.22975 | 0.22975 | 0.0 | 7.85 Other | | 0.01864 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2733 ave 2733 max 2733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56014 ave 56014 max 56014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56014 Ave neighs/atom = 14.0035 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.762882817579, Press = 80.4998834349488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 126.77654 126.77654 -15.426948 -15.426948 275.1023 275.1023 5695421.6 5695421.6 23.802116 23.802116 23000 126.39362 126.39362 -13.171555 -13.171555 269.9983 269.9983 6708868.7 6708868.7 20.223363 20.223363 Loop time of 2.68773 on 1 procs for 1000 steps with 4000 atoms Performance: 32.146 ns/day, 0.747 hours/ns, 372.062 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2451 | 2.2451 | 2.2451 | 0.0 | 83.53 Neigh | 0.12619 | 0.12619 | 0.12619 | 0.0 | 4.70 Comm | 0.044207 | 0.044207 | 0.044207 | 0.0 | 1.64 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25174 | 0.25174 | 0.25174 | 0.0 | 9.37 Other | | 0.0204 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47552 ave 47552 max 47552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47552 Ave neighs/atom = 11.888 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.783741491624, Press = 77.2857580019444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 126.39362 126.39362 -13.171555 -13.171555 269.9983 269.9983 6708868.7 6708868.7 20.223363 20.223363 24000 129.13912 129.13912 -11.299848 -11.299848 271.6887 271.6887 7898460.9 7898460.9 17.526049 17.526049 Loop time of 2.5681 on 1 procs for 1000 steps with 4000 atoms Performance: 33.644 ns/day, 0.713 hours/ns, 389.393 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0709 | 2.0709 | 2.0709 | 0.0 | 80.64 Neigh | 0.14965 | 0.14965 | 0.14965 | 0.0 | 5.83 Comm | 0.065527 | 0.065527 | 0.065527 | 0.0 | 2.55 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.2632 | 0.2632 | 0.2632 | 0.0 | 10.25 Other | | 0.01876 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2444 ave 2444 max 2444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40498 ave 40498 max 40498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40498 Ave neighs/atom = 10.1245 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.732370119943, Press = 74.2378022191511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 129.13912 129.13912 -11.299848 -11.299848 271.6887 271.6887 7898460.9 7898460.9 17.526049 17.526049 25000 132.25539 132.25539 -9.6381568 -9.6381568 274.5027 274.5027 9316197.1 9316197.1 15.191731 15.191731 Loop time of 2.01384 on 1 procs for 1000 steps with 4000 atoms Performance: 42.903 ns/day, 0.559 hours/ns, 496.565 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5611 | 1.5611 | 1.5611 | 0.0 | 77.52 Neigh | 0.12107 | 0.12107 | 0.12107 | 0.0 | 6.01 Comm | 0.039801 | 0.039801 | 0.039801 | 0.0 | 1.98 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27492 | 0.27492 | 0.27492 | 0.0 | 13.65 Other | | 0.01695 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2302 ave 2302 max 2302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34478 ave 34478 max 34478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34478 Ave neighs/atom = 8.6195 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.808460612674, Press = 71.3688805297991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.31 | 10.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 132.25539 132.25539 -9.6381568 -9.6381568 274.5027 274.5027 9316197.1 9316197.1 15.191731 15.191731 26000 135.87566 135.87566 -8.0773035 -8.0773035 278.48677 278.48677 10984529 10984529 13.236919 13.236919 Loop time of 3.52368 on 1 procs for 1000 steps with 4000 atoms Performance: 24.520 ns/day, 0.979 hours/ns, 283.794 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7726 | 2.7726 | 2.7726 | 0.0 | 78.68 Neigh | 0.21487 | 0.21487 | 0.21487 | 0.0 | 6.10 Comm | 0.05978 | 0.05978 | 0.05978 | 0.0 | 1.70 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44429 | 0.44429 | 0.44429 | 0.0 | 12.61 Other | | 0.03214 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29440 ave 29440 max 29440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29440 Ave neighs/atom = 7.36 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.803435002434, Press = 68.6555845030196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.32 | 10.32 | 10.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 135.87566 135.87566 -8.0773035 -8.0773035 278.48677 278.48677 10984529 10984529 13.236919 13.236919 27000 135.86397 135.86397 -6.8219439 -6.8219439 276.03558 276.03558 12940151 12940151 11.257139 11.257139 Loop time of 1.94081 on 1 procs for 1000 steps with 4000 atoms Performance: 44.518 ns/day, 0.539 hours/ns, 515.250 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5561 | 1.5561 | 1.5561 | 0.0 | 80.18 Neigh | 0.093337 | 0.093337 | 0.093337 | 0.0 | 4.81 Comm | 0.025708 | 0.025708 | 0.025708 | 0.0 | 1.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24393 | 0.24393 | 0.24393 | 0.0 | 12.57 Other | | 0.02172 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2023 ave 2023 max 2023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 6.2475 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.789840641933, Press = 66.0904361768835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 135.86397 135.86397 -6.8219439 -6.8219439 276.03558 276.03558 12940151 12940151 11.257139 11.257139 28000 131.02975 131.02975 -6.0910653 -6.0910653 265.26952 265.26952 15262469 15262469 9.4115547 9.4115547 Loop time of 1.41472 on 1 procs for 1000 steps with 4000 atoms Performance: 61.072 ns/day, 0.393 hours/ns, 706.852 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 75.48 Neigh | 0.084058 | 0.084058 | 0.084058 | 0.0 | 5.94 Comm | 0.023519 | 0.023519 | 0.023519 | 0.0 | 1.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22188 | 0.22188 | 0.22188 | 0.0 | 15.68 Other | | 0.01747 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1905 ave 1905 max 1905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21152 ave 21152 max 21152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21152 Ave neighs/atom = 5.288 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.761856791995, Press = 63.6763120706463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 131.02975 131.02975 -6.0910653 -6.0910653 265.26952 265.26952 15262469 15262469 9.4115547 9.4115547 29000 136.20921 136.20921 -5.462574 -5.462574 274.07367 274.07367 17979250 17979250 8.015047 8.015047 Loop time of 1.26764 on 1 procs for 1000 steps with 4000 atoms Performance: 68.158 ns/day, 0.352 hours/ns, 788.867 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93498 | 0.93498 | 0.93498 | 0.0 | 73.76 Neigh | 0.077783 | 0.077783 | 0.077783 | 0.0 | 6.14 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 1.71 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.21666 | 0.21666 | 0.21666 | 0.0 | 17.09 Other | | 0.0165 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1803 ave 1803 max 1803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17944 ave 17944 max 17944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17944 Ave neighs/atom = 4.486 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.759848049766, Press = 61.396422306721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.39 | 10.39 | 10.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 136.20921 136.20921 -5.462574 -5.462574 274.07367 274.07367 17979250 17979250 8.015047 8.015047 30000 137.01815 137.01815 -4.503961 -4.503961 273.78411 273.78411 21196178 21196178 6.9500416 6.9500416 Loop time of 1.26605 on 1 procs for 1000 steps with 4000 atoms Performance: 68.244 ns/day, 0.352 hours/ns, 789.857 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91404 | 0.91404 | 0.91404 | 0.0 | 72.20 Neigh | 0.075595 | 0.075595 | 0.075595 | 0.0 | 5.97 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 1.69 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23871 | 0.23871 | 0.23871 | 0.0 | 18.85 Other | | 0.01632 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1718 ave 1718 max 1718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15176 ave 15176 max 15176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15176 Ave neighs/atom = 3.794 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.773562226694, Press = 59.2491288277639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 137.01815 137.01815 -4.503961 -4.503961 273.78411 273.78411 21196178 21196178 6.9500416 6.9500416 31000 137.14533 137.14533 -3.8412033 -3.8412033 272.748 272.748 24983488 24983488 5.9413286 5.9413286 Loop time of 1.52115 on 1 procs for 1000 steps with 4000 atoms Performance: 56.799 ns/day, 0.423 hours/ns, 657.398 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0936 | 1.0936 | 1.0936 | 0.0 | 71.89 Neigh | 0.10665 | 0.10665 | 0.10665 | 0.0 | 7.01 Comm | 0.033613 | 0.033613 | 0.033613 | 0.0 | 2.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25615 | 0.25615 | 0.25615 | 0.0 | 16.84 Other | | 0.03107 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1584 ave 1584 max 1584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12824 ave 12824 max 12824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12824 Ave neighs/atom = 3.206 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.784837818821, Press = 57.2238708797987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.46 | 10.46 | 10.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 137.14533 137.14533 -3.8412033 -3.8412033 272.748 272.748 24983488 24983488 5.9413286 5.9413286 32000 137.64764 137.64764 -3.3997355 -3.3997355 272.86571 272.86571 29437459 29437459 5.0297506 5.0297506 Loop time of 1.14194 on 1 procs for 1000 steps with 4000 atoms Performance: 75.661 ns/day, 0.317 hours/ns, 875.703 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7928 | 0.7928 | 0.7928 | 0.0 | 69.43 Neigh | 0.078948 | 0.078948 | 0.078948 | 0.0 | 6.91 Comm | 0.020554 | 0.020554 | 0.020554 | 0.0 | 1.80 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.2316 | 0.2316 | 0.2316 | 0.0 | 20.28 Other | | 0.018 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1473 ave 1473 max 1473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10946 ave 10946 max 10946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10946 Ave neighs/atom = 2.7365 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.800794391169, Press = 55.3129934713514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 137.64764 137.64764 -3.3997355 -3.3997355 272.86571 272.86571 29437459 29437459 5.0297506 5.0297506 33000 139.47613 139.47613 -2.6799954 -2.6799954 275.01066 275.01066 34677829 34677829 4.2841522 4.2841522 Loop time of 1.00069 on 1 procs for 1000 steps with 4000 atoms Performance: 86.340 ns/day, 0.278 hours/ns, 999.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67467 | 0.67467 | 0.67467 | 0.0 | 67.42 Neigh | 0.07254 | 0.07254 | 0.07254 | 0.0 | 7.25 Comm | 0.018785 | 0.018785 | 0.018785 | 0.0 | 1.88 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.21851 | 0.21851 | 0.21851 | 0.0 | 21.84 Other | | 0.01616 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9330 ave 9330 max 9330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9330 Ave neighs/atom = 2.3325 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.800769313584, Press = 53.5093629571078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.54 | 10.54 | 10.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 139.47613 139.47613 -2.6799954 -2.6799954 275.01066 275.01066 34677829 34677829 4.2841522 4.2841522 34000 136.91223 136.91223 -2.434093 -2.434093 269.57491 269.57491 40844370 40844370 3.6001009 3.6001009 Loop time of 0.841936 on 1 procs for 1000 steps with 4000 atoms Performance: 102.621 ns/day, 0.234 hours/ns, 1187.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54939 | 0.54939 | 0.54939 | 0.0 | 65.25 Neigh | 0.064189 | 0.064189 | 0.064189 | 0.0 | 7.62 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 1.93 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.19862 | 0.19862 | 0.19862 | 0.0 | 23.59 Other | | 0.01345 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7826 Ave neighs/atom = 1.9565 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.809377214178, Press = 51.8059784465817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 136.91223 136.91223 -2.434093 -2.434093 269.57491 269.57491 40844370 40844370 3.6001009 3.6001009 35000 139.56503 139.56503 -2.181891 -2.181891 274.21903 274.21903 48091048 48091048 3.1190291 3.1190291 Loop time of 1.79842 on 1 procs for 1000 steps with 4000 atoms Performance: 48.042 ns/day, 0.500 hours/ns, 556.045 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1098 | 1.1098 | 1.1098 | 0.0 | 61.71 Neigh | 0.12535 | 0.12535 | 0.12535 | 0.0 | 6.97 Comm | 0.029515 | 0.029515 | 0.029515 | 0.0 | 1.64 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.49175 | 0.49175 | 0.49175 | 0.0 | 27.34 Other | | 0.04195 | | | 2.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1247 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6654 ave 6654 max 6654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6654 Ave neighs/atom = 1.6635 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.776579486234, Press = 50.1964694266907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.67 | 10.67 | 10.67 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 139.56503 139.56503 -2.181891 -2.181891 274.21903 274.21903 48091048 48091048 3.1190291 3.1190291 36000 140.06065 140.06065 -1.6665153 -1.6665153 274.18082 274.18082 56616498 56616498 2.6581594 2.6581594 Loop time of 1.68269 on 1 procs for 1000 steps with 4000 atoms Performance: 51.346 ns/day, 0.467 hours/ns, 594.285 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 65.01 Neigh | 0.11095 | 0.11095 | 0.11095 | 0.0 | 6.59 Comm | 0.029483 | 0.029483 | 0.029483 | 0.0 | 1.75 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43365 | 0.43365 | 0.43365 | 0.0 | 25.77 Other | | 0.01463 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5690 ave 5690 max 5690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5690 Ave neighs/atom = 1.4225 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.776605206341, Press = 48.6744018944066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.76 | 10.76 | 10.76 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 140.06065 140.06065 -1.6665153 -1.6665153 274.18082 274.18082 56616498 56616498 2.6581594 2.6581594 37000 142.00187 142.00187 -1.3637661 -1.3637661 277.35054 277.35054 66639435 66639435 2.2794979 2.2794979 Loop time of 1.72121 on 1 procs for 1000 steps with 4000 atoms Performance: 50.197 ns/day, 0.478 hours/ns, 580.985 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.092 | 1.092 | 1.092 | 0.0 | 63.44 Neigh | 0.1693 | 0.1693 | 0.1693 | 0.0 | 9.84 Comm | 0.017234 | 0.017234 | 0.017234 | 0.0 | 1.00 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.41386 | 0.41386 | 0.41386 | 0.0 | 24.04 Other | | 0.02878 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1121 ave 1121 max 1121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4880 Ave neighs/atom = 1.22 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.805411192546, Press = 47.2339795510172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 142.00187 142.00187 -1.3637661 -1.3637661 277.35054 277.35054 66639435 66639435 2.2794979 2.2794979 38000 138.80292 138.80292 -1.2098957 -1.2098957 270.86428 270.86428 78385346 78385346 1.8881161 1.8881161 Loop time of 1.76365 on 1 procs for 1000 steps with 4000 atoms Performance: 48.989 ns/day, 0.490 hours/ns, 567.005 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0835 | 1.0835 | 1.0835 | 0.0 | 61.43 Neigh | 0.11899 | 0.11899 | 0.11899 | 0.0 | 6.75 Comm | 0.06197 | 0.06197 | 0.06197 | 0.0 | 3.51 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.47156 | 0.47156 | 0.47156 | 0.0 | 26.74 Other | | 0.02764 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1054 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4132 Ave neighs/atom = 1.033 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.793453126459, Press = 45.8693378506859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 138.80292 138.80292 -1.2098957 -1.2098957 270.86428 270.86428 78385346 78385346 1.8881161 1.8881161 39000 136.60067 136.60067 -1.0372453 -1.0372453 266.26988 266.26988 92166785 92166785 1.5966453 1.5966453 Loop time of 0.963101 on 1 procs for 1000 steps with 4000 atoms Performance: 89.710 ns/day, 0.268 hours/ns, 1038.313 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56305 | 0.56305 | 0.56305 | 0.0 | 58.46 Neigh | 0.108 | 0.108 | 0.108 | 0.0 | 11.21 Comm | 0.015718 | 0.015718 | 0.015718 | 0.0 | 1.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26126 | 0.26126 | 0.26126 | 0.0 | 27.13 Other | | 0.01505 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 959 ave 959 max 959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3524 ave 3524 max 3524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3524 Ave neighs/atom = 0.881 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.774742002144, Press = 44.5757611982129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 136.60067 136.60067 -1.0372453 -1.0372453 266.26988 266.26988 92166785 92166785 1.5966453 1.5966453 40000 140.70439 140.70439 -0.884694 -0.884694 273.91368 273.91368 1.0832398e+08 1.0832398e+08 1.3887897 1.3887897 Loop time of 0.790351 on 1 procs for 1000 steps with 4000 atoms Performance: 109.318 ns/day, 0.220 hours/ns, 1265.260 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44512 | 0.44512 | 0.44512 | 0.0 | 56.32 Neigh | 0.086638 | 0.086638 | 0.086638 | 0.0 | 10.96 Comm | 0.015718 | 0.015718 | 0.015718 | 0.0 | 1.99 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.22753 | 0.22753 | 0.22753 | 0.0 | 28.79 Other | | 0.01531 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 911 ave 911 max 911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2916 ave 2916 max 2916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2916 Ave neighs/atom = 0.729 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.763992966282, Press = 43.3484978496669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.15 | 11.15 | 11.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 140.70439 140.70439 -0.884694 -0.884694 273.91368 273.91368 1.0832398e+08 1.0832398e+08 1.3887897 1.3887897 41000 140.63712 140.63712 -0.7026199 -0.7026199 273.43131 273.43131 1.2729956e+08 1.2729956e+08 1.1788832 1.1788832 Loop time of 0.984979 on 1 procs for 1000 steps with 4000 atoms Performance: 87.718 ns/day, 0.274 hours/ns, 1015.250 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56468 | 0.56468 | 0.56468 | 0.0 | 57.33 Neigh | 0.11695 | 0.11695 | 0.11695 | 0.0 | 11.87 Comm | 0.016601 | 0.016601 | 0.016601 | 0.0 | 1.69 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27003 | 0.27003 | 0.27003 | 0.0 | 27.41 Other | | 0.01667 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2512 ave 2512 max 2512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2512 Ave neighs/atom = 0.628 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.745411210958, Press = 42.1830514724884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.29 | 11.29 | 11.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 140.63712 140.63712 -0.7026199 -0.7026199 273.43131 273.43131 1.2729956e+08 1.2729956e+08 1.1788832 1.1788832 42000 141.06739 141.06739 -0.64915481 -0.64915481 274.16026 274.16026 1.4955231e+08 1.4955231e+08 1.0056713 1.0056713 Loop time of 0.927883 on 1 procs for 1000 steps with 4000 atoms Performance: 93.115 ns/day, 0.258 hours/ns, 1077.722 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44372 | 0.44372 | 0.44372 | 0.0 | 47.82 Neigh | 0.15236 | 0.15236 | 0.15236 | 0.0 | 16.42 Comm | 0.028179 | 0.028179 | 0.028179 | 0.0 | 3.04 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.28836 | 0.28836 | 0.28836 | 0.0 | 31.08 Other | | 0.01522 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 824 ave 824 max 824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2150 ave 2150 max 2150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2150 Ave neighs/atom = 0.5375 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.73664680901, Press = 41.0753516164958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 141.06739 141.06739 -0.64915481 -0.64915481 274.16026 274.16026 1.4955231e+08 1.4955231e+08 1.0056713 1.0056713 43000 142.61348 142.61348 -0.62899812 -0.62899812 277.11229 277.11229 1.7569779e+08 1.7569779e+08 0.86748127 0.86748127 Loop time of 0.798965 on 1 procs for 1000 steps with 4000 atoms Performance: 108.140 ns/day, 0.222 hours/ns, 1251.619 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40552 | 0.40552 | 0.40552 | 0.0 | 50.76 Neigh | 0.097115 | 0.097115 | 0.097115 | 0.0 | 12.16 Comm | 0.013911 | 0.013911 | 0.013911 | 0.0 | 1.74 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.26877 | 0.26877 | 0.26877 | 0.0 | 33.64 Other | | 0.01361 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1776 ave 1776 max 1776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1776 Ave neighs/atom = 0.444 Neighbor list builds = 51 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.755087253396, Press = 40.0216582207725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.68 | 11.68 | 11.68 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 142.61348 142.61348 -0.62899812 -0.62899812 277.11229 277.11229 1.7569779e+08 1.7569779e+08 0.86748127 0.86748127 44000 136.71666 136.71666 -0.45430347 -0.45430347 265.36654 265.36654 2.0631695e+08 2.0631695e+08 0.70732548 0.70732548 Loop time of 0.816029 on 1 procs for 1000 steps with 4000 atoms Performance: 105.879 ns/day, 0.227 hours/ns, 1225.447 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38536 | 0.38536 | 0.38536 | 0.0 | 47.22 Neigh | 0.13358 | 0.13358 | 0.13358 | 0.0 | 16.37 Comm | 0.012683 | 0.012683 | 0.012683 | 0.0 | 1.55 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.27147 | 0.27147 | 0.27147 | 0.0 | 33.27 Other | | 0.0129 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1544 ave 1544 max 1544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544 Ave neighs/atom = 0.386 Neighbor list builds = 54 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 206316946.831887 A^3 has become larger than 178875026.769171 A^3. Aborting calculation. Total wall time: 0:07:21