# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391749382019*${_u_distance} variable latticeconst_converted equal 3.521391749382019*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139174938202 Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.021 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9614516893 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9614516893*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9614516893 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43665.961 43665.961 3706.6953 3706.6953 1000 -17487.003 -17487.003 -17647.09 -17647.09 309.69993 309.69993 44102.496 44102.496 1408.9329 1408.9329 Loop time of 119.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.111 hours/ns, 8.389 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.93 | 118.93 | 118.93 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058138 | 0.058138 | 0.058138 | 0.0 | 0.05 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.19068 | 0.19068 | 0.19068 | 0.0 | 0.16 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17487.003 -17487.003 -17647.09 -17647.09 309.69993 309.69993 44102.496 44102.496 1408.9329 1408.9329 2000 -17496.275 -17496.275 -17644.8 -17644.8 287.33327 287.33327 44121.455 44121.455 637.13341 637.13341 Loop time of 118.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.867 hours/ns, 8.452 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118 | 118 | 118 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037873 | 0.037873 | 0.037873 | 0.0 | 0.03 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.23656 | 0.23656 | 0.23656 | 0.0 | 0.20 Other | | 0.04255 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359336.0 ave 359336 max 359336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359336 Ave neighs/atom = 89.834000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.275 -17496.275 -17644.8 -17644.8 287.33327 287.33327 44121.455 44121.455 637.13341 637.13341 3000 -17495.815 -17495.815 -17645.438 -17645.438 289.45591 289.45591 44134.826 44134.826 -19.667079 -19.667079 Loop time of 117.453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.626 hours/ns, 8.514 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.22 | 117.22 | 117.22 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057119 | 0.057119 | 0.057119 | 0.0 | 0.05 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.15637 | 0.15637 | 0.15637 | 0.0 | 0.13 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360002.0 ave 360002 max 360002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360002 Ave neighs/atom = 90.000500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17495.815 -17495.815 -17645.438 -17645.438 289.45591 289.45591 44134.826 44134.826 -19.667079 -19.667079 4000 -17492.876 -17492.876 -17644.629 -17644.629 293.57513 293.57513 44139.817 44139.817 -31.561235 -31.561235 Loop time of 119.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.208 hours/ns, 8.365 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.24 | 119.24 | 119.24 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057809 | 0.057809 | 0.057809 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.21515 | 0.21515 | 0.21515 | 0.0 | 0.18 Other | | 0.03824 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359608.0 ave 359608 max 359608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359608 Ave neighs/atom = 89.902000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17492.876 -17492.876 -17644.629 -17644.629 293.57513 293.57513 44139.817 44139.817 -31.561235 -31.561235 5000 -17497.431 -17497.431 -17647.665 -17647.665 290.63893 290.63893 44145.24 44145.24 -589.10135 -589.10135 Loop time of 113.499 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.528 hours/ns, 8.811 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.24 | 113.24 | 113.24 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037033 | 0.037033 | 0.037033 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.20076 | 0.20076 | 0.20076 | 0.0 | 0.18 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359230.0 ave 359230 max 359230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359230 Ave neighs/atom = 89.807500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 290.550102795448, Press = 199.797805034213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17497.431 -17497.431 -17647.665 -17647.665 290.63893 290.63893 44145.24 44145.24 -589.10135 -589.10135 6000 -17491.853 -17491.853 -17643.216 -17643.216 292.82197 292.82197 44171.251 44171.251 -1204.8626 -1204.8626 Loop time of 115.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.128 hours/ns, 8.646 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.34 | 115.34 | 115.34 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037692 | 0.037692 | 0.037692 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.26185 | 0.26185 | 0.26185 | 0.0 | 0.23 Other | | 0.01811 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358798.0 ave 358798 max 358798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358798 Ave neighs/atom = 89.699500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.757266597575, Press = -12.0294625759743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17491.853 -17491.853 -17643.216 -17643.216 292.82197 292.82197 44171.251 44171.251 -1204.8626 -1204.8626 7000 -17497.292 -17497.292 -17647.577 -17647.577 290.738 290.738 44148.837 44148.837 -719.75015 -719.75015 Loop time of 115.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.119 hours/ns, 8.648 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.33 | 115.33 | 115.33 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056957 | 0.056957 | 0.056957 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.22106 | 0.22106 | 0.22106 | 0.0 | 0.19 Other | | 0.01814 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359136.0 ave 359136 max 359136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359136 Ave neighs/atom = 89.784000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.993007875067, Press = -28.5479408697627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17497.292 -17497.292 -17647.577 -17647.577 290.738 290.738 44148.837 44148.837 -719.75015 -719.75015 8000 -17494.092 -17494.092 -17648.707 -17648.707 299.11412 299.11412 44109.928 44109.928 843.72719 843.72719 Loop time of 111.717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.033 hours/ns, 8.951 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.44 | 111.44 | 111.44 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03729 | 0.03729 | 0.03729 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.2198 | 0.2198 | 0.2198 | 0.0 | 0.20 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358602.0 ave 358602 max 358602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358602 Ave neighs/atom = 89.650500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.930531333651, Press = -13.1037049158924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17494.092 -17494.092 -17648.707 -17648.707 299.11412 299.11412 44109.928 44109.928 843.72719 843.72719 9000 -17496.707 -17496.707 -17648.479 -17648.479 293.61304 293.61304 44104.952 44104.952 1021.4733 1021.4733 Loop time of 122.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 34.011 hours/ns, 8.167 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.17 | 122.17 | 122.17 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037547 | 0.037547 | 0.037547 | 0.0 | 0.03 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.21337 | 0.21337 | 0.21337 | 0.0 | 0.17 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359300.0 ave 359300 max 359300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359300 Ave neighs/atom = 89.825000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.783500356356, Press = 1.48695933165541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17496.707 -17496.707 -17648.479 -17648.479 293.61304 293.61304 44104.952 44104.952 1021.4733 1021.4733 10000 -17491.841 -17491.841 -17644.985 -17644.985 296.26709 296.26709 44126.077 44126.077 516.23583 516.23583 Loop time of 120.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.343 hours/ns, 8.331 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.75 | 119.75 | 119.75 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042427 | 0.042427 | 0.042427 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.2209 | 0.2209 | 0.2209 | 0.0 | 0.18 Other | | 0.01813 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359382.0 ave 359382 max 359382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359382 Ave neighs/atom = 89.845500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.804582904944, Press = 6.51660709134543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17491.841 -17491.841 -17644.985 -17644.985 296.26709 296.26709 44126.077 44126.077 516.23583 516.23583 11000 -17501.506 -17501.506 -17646.67 -17646.67 280.83018 280.83018 44125.852 44125.852 110.45589 110.45589 Loop time of 119.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.125 hours/ns, 8.386 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.01 | 119.01 | 119.01 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037478 | 0.037478 | 0.037478 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.18243 | 0.18243 | 0.18243 | 0.0 | 0.15 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359878.0 ave 359878 max 359878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359878 Ave neighs/atom = 89.969500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.733067162055, Press = 6.19054757622058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17501.506 -17501.506 -17646.67 -17646.67 280.83018 280.83018 44125.852 44125.852 110.45589 110.45589 12000 -17492.415 -17492.415 -17647.913 -17647.913 300.82253 300.82253 44205.434 44205.434 -2993.2914 -2993.2914 Loop time of 119.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.161 hours/ns, 8.377 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.1 | 119.1 | 119.1 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037155 | 0.037155 | 0.037155 | 0.0 | 0.03 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.19939 | 0.19939 | 0.19939 | 0.0 | 0.17 Other | | 0.04806 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359544.0 ave 359544 max 359544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359544 Ave neighs/atom = 89.886000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.636639520227, Press = 6.39569856813219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17492.415 -17492.415 -17647.913 -17647.913 300.82253 300.82253 44205.434 44205.434 -2993.2914 -2993.2914 13000 -17498.467 -17498.467 -17648.77 -17648.77 290.77001 290.77001 44190.725 44190.725 -2587.4616 -2587.4616 Loop time of 120.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.592 hours/ns, 8.269 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.64 | 120.64 | 120.64 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057899 | 0.057899 | 0.057899 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20044 | 0.20044 | 0.20044 | 0.0 | 0.17 Other | | 0.03814 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357818.0 ave 357818 max 357818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357818 Ave neighs/atom = 89.454500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.693180705249, Press = -0.483223137811685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17498.467 -17498.467 -17648.77 -17648.77 290.77001 290.77001 44190.725 44190.725 -2587.4616 -2587.4616 14000 -17494.864 -17494.864 -17645.887 -17645.887 292.16341 292.16341 44161.434 44161.434 -1062.0276 -1062.0276 Loop time of 117.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.575 hours/ns, 8.527 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.99 | 116.99 | 116.99 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037248 | 0.037248 | 0.037248 | 0.0 | 0.03 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.22131 | 0.22131 | 0.22131 | 0.0 | 0.19 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358074.0 ave 358074 max 358074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358074 Ave neighs/atom = 89.518500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.822409247125, Press = -2.23270150333059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17494.864 -17494.864 -17645.887 -17645.887 292.16341 292.16341 44161.434 44161.434 -1062.0276 -1062.0276 15000 -17491.081 -17491.081 -17644.359 -17644.359 296.52727 296.52727 44141.066 44141.066 -26.933977 -26.933977 Loop time of 119.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.092 hours/ns, 8.394 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.81 | 118.81 | 118.81 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057742 | 0.057742 | 0.057742 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.24143 | 0.24143 | 0.24143 | 0.0 | 0.20 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358812.0 ave 358812 max 358812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358812 Ave neighs/atom = 89.703000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.950935472919, Press = -0.814308524015623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17491.081 -17491.081 -17644.359 -17644.359 296.52727 296.52727 44141.066 44141.066 -26.933977 -26.933977 16000 -17498.062 -17498.062 -17650.199 -17650.199 294.31935 294.31935 44116.893 44116.893 391.09159 391.09159 Loop time of 115.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.173 hours/ns, 8.634 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.57 | 115.57 | 115.57 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037259 | 0.037259 | 0.037259 | 0.0 | 0.03 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.19954 | 0.19954 | 0.19954 | 0.0 | 0.17 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359488.0 ave 359488 max 359488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359488 Ave neighs/atom = 89.872000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.09801864457, Press = -0.363594388578198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17498.062 -17498.062 -17650.199 -17650.199 294.31935 294.31935 44116.893 44116.893 391.09159 391.09159 17000 -17492.764 -17492.764 -17644.552 -17644.552 293.64434 293.64434 44084.075 44084.075 2238.4863 2238.4863 Loop time of 115.614 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.115 hours/ns, 8.649 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.4 | 115.4 | 115.4 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037254 | 0.037254 | 0.037254 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.16011 | 0.16011 | 0.16011 | 0.0 | 0.14 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359024.0 ave 359024 max 359024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359024 Ave neighs/atom = 89.756000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162094326081, Press = 0.726771575694533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17492.764 -17492.764 -17644.552 -17644.552 293.64434 293.64434 44084.075 44084.075 2238.4863 2238.4863 18000 -17495.561 -17495.561 -17648.794 -17648.794 296.43943 296.43943 44071.664 44071.664 2337.1629 2337.1629 Loop time of 115.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.221 hours/ns, 8.621 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.69 | 115.69 | 115.69 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077129 | 0.077129 | 0.077129 | 0.0 | 0.07 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.20722 | 0.20722 | 0.20722 | 0.0 | 0.18 Other | | 0.0179 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360394.0 ave 360394 max 360394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360394 Ave neighs/atom = 90.098500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.173882144253, Press = 4.09503340525867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17495.561 -17495.561 -17648.794 -17648.794 296.43943 296.43943 44071.664 44071.664 2337.1629 2337.1629 19000 -17491.471 -17491.471 -17646.812 -17646.812 300.51931 300.51931 44131.002 44131.002 102.93893 102.93893 Loop time of 114.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.865 hours/ns, 8.717 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.46 | 114.46 | 114.46 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037345 | 0.037345 | 0.037345 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.20136 | 0.20136 | 0.20136 | 0.0 | 0.18 Other | | 0.01818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360288.0 ave 360288 max 360288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360288 Ave neighs/atom = 90.072000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.210268053668, Press = 4.41415979131961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17491.471 -17491.471 -17646.812 -17646.812 300.51931 300.51931 44131.002 44131.002 102.93893 102.93893 20000 -17496.024 -17496.024 -17644.451 -17644.451 287.14338 287.14338 44142.11 44142.11 -204.17409 -204.17409 Loop time of 115.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.112 hours/ns, 8.650 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.37 | 115.37 | 115.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058903 | 0.058903 | 0.058903 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16003 | 0.16003 | 0.16003 | 0.0 | 0.14 Other | | 0.01811 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359362.0 ave 359362 max 359362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359362 Ave neighs/atom = 89.840500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.272048583995, Press = 2.49466991695604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17496.024 -17496.024 -17644.451 -17644.451 287.14338 287.14338 44142.11 44142.11 -204.17409 -204.17409 21000 -17494.833 -17494.833 -17647.396 -17647.396 295.14338 295.14338 44151.083 44151.083 -824.11138 -824.11138 Loop time of 119.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.291 hours/ns, 8.344 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.62 | 119.62 | 119.62 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038165 | 0.038165 | 0.038165 | 0.0 | 0.03 Output | 5.51e-05 | 5.51e-05 | 5.51e-05 | 0.0 | 0.00 Modify | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.14 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359682.0 ave 359682 max 359682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359682 Ave neighs/atom = 89.920500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.284731829457, Press = 0.838866455614942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17494.833 -17494.833 -17647.396 -17647.396 295.14338 295.14338 44151.083 44151.083 -824.11138 -824.11138 22000 -17499.825 -17499.825 -17649.194 -17649.194 288.96419 288.96419 44129.412 44129.412 -192.20839 -192.20839 Loop time of 119.041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.067 hours/ns, 8.400 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.81 | 118.81 | 118.81 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03715 | 0.03715 | 0.03715 | 0.0 | 0.03 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.17849 | 0.17849 | 0.17849 | 0.0 | 0.15 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359034.0 ave 359034 max 359034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359034 Ave neighs/atom = 89.758500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230505831897, Press = -0.336769403471237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17499.825 -17499.825 -17649.194 -17649.194 288.96419 288.96419 44129.412 44129.412 -192.20839 -192.20839 23000 -17494.556 -17494.556 -17646.171 -17646.171 293.31004 293.31004 44101.316 44101.316 1374.785 1374.785 Loop time of 116.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.394 hours/ns, 8.575 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.35 | 116.35 | 116.35 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087182 | 0.087182 | 0.087182 | 0.0 | 0.07 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.1596 | 0.1596 | 0.1596 | 0.0 | 0.14 Other | | 0.01801 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359492.0 ave 359492 max 359492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359492 Ave neighs/atom = 89.873000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.156634967077, Press = -1.31841112847707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17494.556 -17494.556 -17646.171 -17646.171 293.31004 293.31004 44101.316 44101.316 1374.785 1374.785 24000 -17501.654 -17501.654 -17647.798 -17647.798 282.72592 282.72592 44051.988 44051.988 3179.6749 3179.6749 Loop time of 114.135 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.704 hours/ns, 8.762 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.88 | 113.88 | 113.88 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038641 | 0.038641 | 0.038641 | 0.0 | 0.03 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.19986 | 0.19986 | 0.19986 | 0.0 | 0.18 Other | | 0.01816 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360126.0 ave 360126 max 360126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360126 Ave neighs/atom = 90.031500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.097161132652, Press = 1.23563005461892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17501.654 -17501.654 -17647.798 -17647.798 282.72592 282.72592 44051.988 44051.988 3179.6749 3179.6749 25000 -17492.937 -17492.937 -17645.161 -17645.161 294.48796 294.48796 44096.919 44096.919 1719.8582 1719.8582 Loop time of 109.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.281 hours/ns, 9.173 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.75 | 108.75 | 108.75 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041546 | 0.041546 | 0.041546 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.19912 | 0.19912 | 0.19912 | 0.0 | 0.18 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360434.0 ave 360434 max 360434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360434 Ave neighs/atom = 90.108500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.048301070429, Press = 2.5830867769432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17492.937 -17492.937 -17645.161 -17645.161 294.48796 294.48796 44096.919 44096.919 1719.8582 1719.8582 26000 -17497.752 -17497.752 -17646.464 -17646.464 287.69323 287.69323 44126.093 44126.093 237.37437 237.37437 Loop time of 106.072 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.464 hours/ns, 9.428 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.83 | 105.83 | 105.83 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037255 | 0.037255 | 0.037255 | 0.0 | 0.04 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.19005 | 0.19005 | 0.19005 | 0.0 | 0.18 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360152.0 ave 360152 max 360152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360152 Ave neighs/atom = 90.038000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.991840948115, Press = 1.83221403151966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17497.752 -17497.752 -17646.464 -17646.464 287.69323 287.69323 44126.093 44126.093 237.37437 237.37437 27000 -17493.086 -17493.086 -17642.919 -17642.919 289.86177 289.86177 44151.086 44151.086 -403.84387 -403.84387 Loop time of 105.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.424 hours/ns, 9.441 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.67 | 105.67 | 105.67 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057821 | 0.057821 | 0.057821 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.18007 | 0.18007 | 0.18007 | 0.0 | 0.17 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359320.0 ave 359320 max 359320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359320 Ave neighs/atom = 89.830000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.930592769298, Press = 1.78719328462409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17493.086 -17493.086 -17642.919 -17642.919 289.86177 289.86177 44151.086 44151.086 -403.84387 -403.84387 28000 -17497.719 -17497.719 -17645.831 -17645.831 286.53266 286.53266 44152.527 44152.527 -800.46263 -800.46263 Loop time of 105.789 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.386 hours/ns, 9.453 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.48 | 105.48 | 105.48 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037594 | 0.037594 | 0.037594 | 0.0 | 0.04 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.25161 | 0.25161 | 0.25161 | 0.0 | 0.24 Other | | 0.02129 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359444.0 ave 359444 max 359444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359444 Ave neighs/atom = 89.861000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.897002641914, Press = 0.834460410905032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17497.719 -17497.719 -17645.831 -17645.831 286.53266 286.53266 44152.527 44152.527 -800.46263 -800.46263 29000 -17496.386 -17496.386 -17647.852 -17647.852 293.02167 293.02167 44164.195 44164.195 -1410.7824 -1410.7824 Loop time of 107.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.859 hours/ns, 9.303 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.22 | 107.22 | 107.22 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037335 | 0.037335 | 0.037335 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.21493 | 0.21493 | 0.21493 | 0.0 | 0.20 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358866.0 ave 358866 max 358866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358866 Ave neighs/atom = 89.716500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.919970469044, Press = -0.097912871102646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17496.386 -17496.386 -17647.852 -17647.852 293.02167 293.02167 44164.195 44164.195 -1410.7824 -1410.7824 30000 -17495.689 -17495.689 -17644.925 -17644.925 288.70795 288.70795 44150.514 44150.514 -643.42594 -643.42594 Loop time of 106.681 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.634 hours/ns, 9.374 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.41 | 106.41 | 106.41 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037009 | 0.037009 | 0.037009 | 0.0 | 0.03 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.19885 | 0.19885 | 0.19885 | 0.0 | 0.19 Other | | 0.03799 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358378.0 ave 358378 max 358378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358378 Ave neighs/atom = 89.594500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.962078542014, Press = -1.33834400442283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17495.689 -17495.689 -17644.925 -17644.925 288.70795 288.70795 44150.514 44150.514 -643.42594 -643.42594 31000 -17493.559 -17493.559 -17648.399 -17648.399 299.54877 299.54877 44118.743 44118.743 423.26652 423.26652 Loop time of 104.806 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.113 hours/ns, 9.541 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.57 | 104.57 | 104.57 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037568 | 0.037568 | 0.037568 | 0.0 | 0.04 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.17948 | 0.17948 | 0.17948 | 0.0 | 0.17 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359286.0 ave 359286 max 359286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359286 Ave neighs/atom = 89.821500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.933611992321, Press = -1.56115205524439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17493.559 -17493.559 -17648.399 -17648.399 299.54877 299.54877 44118.743 44118.743 423.26652 423.26652 32000 -17498.921 -17498.921 -17650.137 -17650.137 292.53894 292.53894 44081.804 44081.804 1763.0654 1763.0654 Loop time of 108.099 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.028 hours/ns, 9.251 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.86 | 107.86 | 107.86 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037212 | 0.037212 | 0.037212 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.18054 | 0.18054 | 0.18054 | 0.0 | 0.17 Other | | 0.01821 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359352.0 ave 359352 max 359352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359352 Ave neighs/atom = 89.838000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.879683121782, Press = -0.101926431767396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17498.921 -17498.921 -17650.137 -17650.137 292.53894 292.53894 44081.804 44081.804 1763.0654 1763.0654 33000 -17494.281 -17494.281 -17645.928 -17645.928 293.37105 293.37105 44111.561 44111.561 906.65584 906.65584 Loop time of 109.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.476 hours/ns, 9.115 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.48 | 109.48 | 109.48 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037318 | 0.037318 | 0.037318 | 0.0 | 0.03 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.18037 | 0.18037 | 0.18037 | 0.0 | 0.16 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359912.0 ave 359912 max 359912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359912 Ave neighs/atom = 89.978000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855918247616, Press = 0.763288682824483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17494.281 -17494.281 -17645.928 -17645.928 293.37105 293.37105 44111.561 44111.561 906.65584 906.65584 34000 -17490.883 -17490.883 -17643.89 -17643.89 296.00327 296.00327 44139.186 44139.186 -30.505676 -30.505676 Loop time of 108.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.263 hours/ns, 9.179 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.65 | 108.65 | 108.65 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037986 | 0.037986 | 0.037986 | 0.0 | 0.03 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.24352 | 0.24352 | 0.24352 | 0.0 | 0.22 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359904.0 ave 359904 max 359904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359904 Ave neighs/atom = 89.976000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.832687823795, Press = 1.10095450620788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17490.883 -17490.883 -17643.89 -17643.89 296.00327 296.00327 44139.186 44139.186 -30.505676 -30.505676 35000 -17494.889 -17494.889 -17646.948 -17646.948 294.17005 294.17005 44152.317 44152.317 -831.44356 -831.44356 Loop time of 107.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 29.988 hours/ns, 9.263 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.71 | 107.71 | 107.71 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049251 | 0.049251 | 0.049251 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.17979 | 0.17979 | 0.17979 | 0.0 | 0.17 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359730.0 ave 359730 max 359730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359730 Ave neighs/atom = 89.932500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.848480408353, Press = 0.581420673098158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17494.889 -17494.889 -17646.948 -17646.948 294.17005 294.17005 44152.317 44152.317 -831.44356 -831.44356 36000 -17497.379 -17497.379 -17645.303 -17645.303 286.16773 286.16773 44159.986 44159.986 -1143.8393 -1143.8393 Loop time of 106.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.651 hours/ns, 9.368 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.49 | 106.49 | 106.49 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057088 | 0.057088 | 0.057088 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.1801 | 0.1801 | 0.1801 | 0.0 | 0.17 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358862.0 ave 358862 max 358862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358862 Ave neighs/atom = 89.715500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.870720003222, Press = -0.751930483579936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17497.379 -17497.379 -17645.303 -17645.303 286.16773 286.16773 44159.986 44159.986 -1143.8393 -1143.8393 37000 -17493.402 -17493.402 -17646.512 -17646.512 296.20205 296.20205 44151.211 44151.211 -742.5193 -742.5193 Loop time of 103.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.866 hours/ns, 9.623 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.7 | 103.7 | 103.7 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037062 | 0.037062 | 0.037062 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16447 | 0.16447 | 0.16447 | 0.0 | 0.16 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359336.0 ave 359336 max 359336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359336 Ave neighs/atom = 89.834000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.896958312038, Press = -2.30558937776254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17493.402 -17493.402 -17646.512 -17646.512 296.20205 296.20205 44151.211 44151.211 -742.5193 -742.5193 38000 -17496.61 -17496.61 -17647.03 -17647.03 290.99714 290.99714 44089.274 44089.274 1727.7027 1727.7027 Loop time of 107.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.854 hours/ns, 9.305 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.24 | 107.24 | 107.24 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037378 | 0.037378 | 0.037378 | 0.0 | 0.03 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.17931 | 0.17931 | 0.17931 | 0.0 | 0.17 Other | | 0.01806 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358974.0 ave 358974 max 358974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358974 Ave neighs/atom = 89.743500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.90189571026, Press = -0.960759917922136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17496.61 -17496.61 -17647.03 -17647.03 290.99714 290.99714 44089.274 44089.274 1727.7027 1727.7027 39000 -17493.354 -17493.354 -17647.982 -17647.982 299.13812 299.13812 44092.881 44092.881 1552.6885 1552.6885 Loop time of 99.3373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.870 ns/day, 27.594 hours/ns, 10.067 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.123 | 99.123 | 99.123 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037198 | 0.037198 | 0.037198 | 0.0 | 0.04 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.15896 | 0.15896 | 0.15896 | 0.0 | 0.16 Other | | 0.0179 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359730.0 ave 359730 max 359730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359730 Ave neighs/atom = 89.932500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.879074172583, Press = 0.205514893036338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17493.354 -17493.354 -17647.982 -17647.982 299.13812 299.13812 44092.881 44092.881 1552.6885 1552.6885 40000 -17496.589 -17496.589 -17649.03 -17649.03 294.90695 294.90695 44089.424 44089.424 1533.8416 1533.8416 Loop time of 98.3468 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.319 hours/ns, 10.168 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.091 | 98.091 | 98.091 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037103 | 0.037103 | 0.037103 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.20034 | 0.20034 | 0.20034 | 0.0 | 0.20 Other | | 0.01814 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359508.0 ave 359508 max 359508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359508 Ave neighs/atom = 89.877000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.839177454063, Press = 1.158887814349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17496.589 -17496.589 -17649.03 -17649.03 294.90695 294.90695 44089.424 44089.424 1533.8416 1533.8416 41000 -17492.343 -17492.343 -17644.859 -17644.859 295.05241 295.05241 44125.772 44125.772 475.00419 475.00419 Loop time of 99.1305 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.536 hours/ns, 10.088 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.891 | 98.891 | 98.891 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040991 | 0.040991 | 0.040991 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.1804 | 0.1804 | 0.1804 | 0.0 | 0.18 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360088.0 ave 360088 max 360088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360088 Ave neighs/atom = 90.022000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.810164201387, Press = 1.6935176184152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17492.343 -17492.343 -17644.859 -17644.859 295.05241 295.05241 44125.772 44125.772 475.00419 475.00419 42000 -17501.472 -17501.472 -17651.14 -17651.14 289.5439 289.5439 44138.474 44138.474 -788.06248 -788.06248 Loop time of 98.2294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.286 hours/ns, 10.180 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.011 | 98.011 | 98.011 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03583 | 0.03583 | 0.03583 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.1647 | 0.1647 | 0.1647 | 0.0 | 0.17 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359706.0 ave 359706 max 359706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359706 Ave neighs/atom = 89.926500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.799330538106, Press = 0.962446988829246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17501.472 -17501.472 -17651.14 -17651.14 289.5439 289.5439 44138.474 44138.474 -788.06248 -788.06248 43000 -17494.402 -17494.402 -17644.862 -17644.862 291.07651 291.07651 44150.997 44150.997 -627.98723 -627.98723 Loop time of 98.6364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.876 ns/day, 27.399 hours/ns, 10.138 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.402 | 98.402 | 98.402 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036507 | 0.036507 | 0.036507 | 0.0 | 0.04 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.18005 | 0.18005 | 0.18005 | 0.0 | 0.18 Other | | 0.01811 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358546.0 ave 358546 max 358546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358546 Ave neighs/atom = 89.636500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.769064714159, Press = 0.342639778688556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17494.402 -17494.402 -17644.862 -17644.862 291.07651 291.07651 44150.997 44150.997 -627.98723 -627.98723 44000 -17498.481 -17498.481 -17647.485 -17647.485 288.25877 288.25877 44144.92 44144.92 -695.60865 -695.60865 Loop time of 97.5369 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.094 hours/ns, 10.253 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.321 | 97.321 | 97.321 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036441 | 0.036441 | 0.036441 | 0.0 | 0.04 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 0.16 Other | | 0.01806 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359398.0 ave 359398 max 359398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359398 Ave neighs/atom = 89.849500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.735167774549, Press = -0.0730685821431141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17498.481 -17498.481 -17647.485 -17647.485 288.25877 288.25877 44144.92 44144.92 -695.60865 -695.60865 45000 -17497.658 -17497.658 -17648.343 -17648.343 291.51069 291.51069 44133.443 44133.443 -236.01148 -236.01148 Loop time of 92.5415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.706 hours/ns, 10.806 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.329 | 92.329 | 92.329 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036005 | 0.036005 | 0.036005 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.15858 | 0.15858 | 0.15858 | 0.0 | 0.17 Other | | 0.01788 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358912.0 ave 358912 max 358912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358912 Ave neighs/atom = 89.728000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.750269119732, Press = -0.354104554109386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17497.658 -17497.658 -17648.343 -17648.343 291.51069 291.51069 44133.443 44133.443 -236.01148 -236.01148 46000 -17489.293 -17489.293 -17643.915 -17643.915 299.12723 299.12723 44116.12 44116.12 1025.8174 1025.8174 Loop time of 91.3177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.366 hours/ns, 10.951 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.105 | 91.105 | 91.105 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035991 | 0.035991 | 0.035991 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.1586 | 0.1586 | 0.1586 | 0.0 | 0.17 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358676.0 ave 358676 max 358676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358676 Ave neighs/atom = 89.669000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.787387743212, Press = -0.442054058736099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17489.293 -17489.293 -17643.915 -17643.915 299.12723 299.12723 44116.12 44116.12 1025.8174 1025.8174 47000 -17498.105 -17498.105 -17648.449 -17648.449 290.84918 290.84918 44064.674 44064.674 2613.471 2613.471 Loop time of 89.9531 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.987 hours/ns, 11.117 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.742 | 89.742 | 89.742 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036632 | 0.036632 | 0.036632 | 0.0 | 0.04 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.15731 | 0.15731 | 0.15731 | 0.0 | 0.17 Other | | 0.01766 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359782.0 ave 359782 max 359782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359782 Ave neighs/atom = 89.945500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.812818646019, Press = 0.600493746670607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17498.105 -17498.105 -17648.449 -17648.449 290.84918 290.84918 44064.674 44064.674 2613.471 2613.471 48000 -17495.846 -17495.846 -17646.161 -17646.161 290.79438 290.79438 44091.522 44091.522 1701.0295 1701.0295 Loop time of 87.5519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.320 hours/ns, 11.422 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.345 | 87.345 | 87.345 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035076 | 0.035076 | 0.035076 | 0.0 | 0.04 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15405 | 0.15405 | 0.15405 | 0.0 | 0.18 Other | | 0.01733 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360368.0 ave 360368 max 360368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360368 Ave neighs/atom = 90.092000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.810874603416, Press = 1.35963563229985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17495.846 -17495.846 -17646.161 -17646.161 290.79438 290.79438 44091.522 44091.522 1701.0295 1701.0295 49000 -17494.955 -17494.955 -17645.591 -17645.591 291.41557 291.41557 44134.866 44134.866 -46.221632 -46.221632 Loop time of 87.9229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.423 hours/ns, 11.374 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.714 | 87.714 | 87.714 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035286 | 0.035286 | 0.035286 | 0.0 | 0.04 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.15648 | 0.15648 | 0.15648 | 0.0 | 0.18 Other | | 0.01741 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360150.0 ave 360150 max 360150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360150 Ave neighs/atom = 90.037500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.783366841222, Press = 1.2295949977248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17494.955 -17494.955 -17645.591 -17645.591 291.41557 291.41557 44134.866 44134.866 -46.221632 -46.221632 50000 -17497.097 -17497.097 -17647.043 -17647.043 290.08156 290.08156 44151.315 44151.315 -743.23006 -743.23006 Loop time of 88.1726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.492 hours/ns, 11.341 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.965 | 87.965 | 87.965 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035224 | 0.035224 | 0.035224 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15506 | 0.15506 | 0.15506 | 0.0 | 0.18 Other | | 0.01743 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359312.0 ave 359312 max 359312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359312 Ave neighs/atom = 89.828000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.811942142376, Press = 0.466235912030239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17497.097 -17497.097 -17647.043 -17647.043 290.08156 290.08156 44151.315 44151.315 -743.23006 -743.23006 51000 -17490.087 -17490.087 -17645.453 -17645.453 300.56611 300.56611 44150.068 44150.068 -513.67158 -513.67158 Loop time of 87.8558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.404 hours/ns, 11.382 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.645 | 87.645 | 87.645 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035257 | 0.035257 | 0.035257 | 0.0 | 0.04 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15764 | 0.15764 | 0.15764 | 0.0 | 0.18 Other | | 0.01754 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358414.0 ave 358414 max 358414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358414 Ave neighs/atom = 89.603500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.858742228276, Press = -0.0388398980356994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17490.087 -17490.087 -17645.453 -17645.453 300.56611 300.56611 44150.068 44150.068 -513.67158 -513.67158 52000 -17494.884 -17494.884 -17648.468 -17648.468 297.11727 297.11727 44132.797 44132.797 -104.00134 -104.00134 Loop time of 87.8486 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.402 hours/ns, 11.383 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.639 | 87.639 | 87.639 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035617 | 0.035617 | 0.035617 | 0.0 | 0.04 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15539 | 0.15539 | 0.15539 | 0.0 | 0.18 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358758.0 ave 358758 max 358758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358758 Ave neighs/atom = 89.689500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.879515886078, Press = 0.0220203924242091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17494.884 -17494.884 -17648.468 -17648.468 297.11727 297.11727 44132.797 44132.797 -104.00134 -104.00134 53000 -17492.599 -17492.599 -17645.297 -17645.297 295.40411 295.40411 44132.727 44132.727 172.66352 172.66352 Loop time of 88.0932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.470 hours/ns, 11.352 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.885 | 87.885 | 87.885 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03528 | 0.03528 | 0.03528 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15532 | 0.15532 | 0.15532 | 0.0 | 0.18 Other | | 0.0175 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358832.0 ave 358832 max 358832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358832 Ave neighs/atom = 89.708000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.932870101192, Press = -0.0355110306915754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17492.599 -17492.599 -17645.297 -17645.297 295.40411 295.40411 44132.727 44132.727 172.66352 172.66352 54000 -17497.181 -17497.181 -17649.73 -17649.73 295.11536 295.11536 44109.457 44109.457 718.10421 718.10421 Loop time of 87.5337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.315 hours/ns, 11.424 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.326 | 87.326 | 87.326 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035658 | 0.035658 | 0.035658 | 0.0 | 0.04 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.15487 | 0.15487 | 0.15487 | 0.0 | 0.18 Other | | 0.01735 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359304.0 ave 359304 max 359304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359304 Ave neighs/atom = 89.826000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.936344649306, Press = 0.169181547569488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17497.181 -17497.181 -17649.73 -17649.73 295.11536 295.11536 44109.457 44109.457 718.10421 718.10421 55000 -17495.944 -17495.944 -17647.722 -17647.722 293.62448 293.62448 44099.222 44099.222 1299.9373 1299.9373 Loop time of 86.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.091 hours/ns, 11.530 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.523 | 86.523 | 86.523 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034635 | 0.034635 | 0.034635 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.18 Other | | 0.01709 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359154.0 ave 359154 max 359154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359154 Ave neighs/atom = 89.788500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.96827195918, Press = 0.309867118977641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17495.944 -17495.944 -17647.722 -17647.722 293.62448 293.62448 44099.222 44099.222 1299.9373 1299.9373 56000 -17490.286 -17490.286 -17645.7 -17645.7 300.6589 300.6589 44118.547 44118.547 827.97478 827.97478 Loop time of 87.3647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.268 hours/ns, 11.446 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.159 | 87.159 | 87.159 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034949 | 0.034949 | 0.034949 | 0.0 | 0.04 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.18 Other | | 0.01738 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359710.0 ave 359710 max 359710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359710 Ave neighs/atom = 89.927500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.995555802836, Press = 0.866182461514131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17490.286 -17490.286 -17645.7 -17645.7 300.6589 300.6589 44118.547 44118.547 827.97478 827.97478 57000 -17497.079 -17497.079 -17646.402 -17646.402 288.87394 288.87394 44139.717 44139.717 -331.82175 -331.82175 Loop time of 87.3136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.254 hours/ns, 11.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.107 | 87.107 | 87.107 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035031 | 0.035031 | 0.035031 | 0.0 | 0.04 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 0.18 Other | | 0.01743 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359336.0 ave 359336 max 359336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359336 Ave neighs/atom = 89.834000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.029316746705, Press = 1.18264553313717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17497.079 -17497.079 -17646.402 -17646.402 288.87394 288.87394 44139.717 44139.717 -331.82175 -331.82175 58000 -17497.189 -17497.189 -17648.065 -17648.065 291.88068 291.88068 44190.785 44190.785 -2642.6629 -2642.6629 Loop time of 87.5901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.331 hours/ns, 11.417 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.384 | 87.384 | 87.384 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035032 | 0.035032 | 0.035032 | 0.0 | 0.04 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.15407 | 0.15407 | 0.15407 | 0.0 | 0.18 Other | | 0.0174 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359568.0 ave 359568 max 359568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359568 Ave neighs/atom = 89.892000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.040539285852, Press = 0.652515940421161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17497.189 -17497.189 -17648.065 -17648.065 291.88068 291.88068 44190.785 44190.785 -2642.6629 -2642.6629 59000 -17494.061 -17494.061 -17644.921 -17644.921 291.85028 291.85028 44190.088 44190.088 -2167.2922 -2167.2922 Loop time of 87.8092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.391 hours/ns, 11.388 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.601 | 87.601 | 87.601 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035183 | 0.035183 | 0.035183 | 0.0 | 0.04 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.15571 | 0.15571 | 0.15571 | 0.0 | 0.18 Other | | 0.01754 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358492.0 ave 358492 max 358492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358492 Ave neighs/atom = 89.623000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44132.9918341515 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0