# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.031088910996914*${_u_distance} variable latticeconst_converted equal 3.031088910996914*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03108891099691 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_000 pair_coeff * * V #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27848.1293284656 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27848.1293284656*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27848.1293284656 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10529.421 -10529.421 -10600 -10600 273.15 273.15 27848.129 27848.129 2707.0828 2707.0828 1000 -10453.201 -10453.201 -10529.545 -10529.545 295.45863 295.45863 28071.556 28071.556 -2538.7075 -2538.7075 Loop time of 66.2334 on 1 procs for 1000 steps with 2000 atoms Performance: 1.304 ns/day, 18.398 hours/ns, 15.098 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 | 66.09 | 66.09 | 66.09 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046186 | 0.046186 | 0.046186 | 0.0 | 0.07 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.085725 | 0.085725 | 0.085725 | 0.0 | 0.13 Other | | 0.01096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10453.201 -10453.201 -10529.545 -10529.545 295.45863 295.45863 28071.556 28071.556 -2538.7075 -2538.7075 2000 -10456.006 -10456.006 -10529.297 -10529.297 283.64535 283.64535 28006.911 28006.911 1063.0819 1063.0819 Loop time of 64.1048 on 1 procs for 1000 steps with 2000 atoms Performance: 1.348 ns/day, 17.807 hours/ns, 15.599 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.942 | 63.942 | 63.942 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046492 | 0.046492 | 0.046492 | 0.0 | 0.07 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.10561 | 0.10561 | 0.10561 | 0.0 | 0.16 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222710.0 ave 222710 max 222710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222710 Ave neighs/atom = 111.35500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10456.006 -10456.006 -10529.297 -10529.297 283.64535 283.64535 28006.911 28006.911 1063.0819 1063.0819 3000 -10455.792 -10455.792 -10526.15 -10526.15 272.29222 272.29222 28023.427 28023.427 428.61891 428.61891 Loop time of 65.282 on 1 procs for 1000 steps with 2000 atoms Performance: 1.323 ns/day, 18.134 hours/ns, 15.318 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.159 | 65.159 | 65.159 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026177 | 0.026177 | 0.026177 | 0.0 | 0.04 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.086096 | 0.086096 | 0.086096 | 0.0 | 0.13 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222680.0 ave 222680 max 222680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222680 Ave neighs/atom = 111.34000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10455.792 -10455.792 -10526.15 -10526.15 272.29222 272.29222 28023.427 28023.427 428.61891 428.61891 4000 -10455.159 -10455.159 -10523.645 -10523.645 265.04481 265.04481 28036.601 28036.601 -479.80466 -479.80466 Loop time of 64.9147 on 1 procs for 1000 steps with 2000 atoms Performance: 1.331 ns/day, 18.032 hours/ns, 15.405 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.732 | 64.732 | 64.732 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046222 | 0.046222 | 0.046222 | 0.0 | 0.07 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.10578 | 0.10578 | 0.10578 | 0.0 | 0.16 Other | | 0.0311 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222522.0 ave 222522 max 222522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222522 Ave neighs/atom = 111.26100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10455.159 -10455.159 -10523.645 -10523.645 265.04481 265.04481 28036.601 28036.601 -479.80466 -479.80466 5000 -10455.351 -10455.351 -10523.985 -10523.985 265.62383 265.62383 28002.354 28002.354 1577.2486 1577.2486 Loop time of 65.7192 on 1 procs for 1000 steps with 2000 atoms Performance: 1.315 ns/day, 18.255 hours/ns, 15.216 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.576 | 65.576 | 65.576 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026138 | 0.026138 | 0.026138 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.10576 | 0.10576 | 0.10576 | 0.0 | 0.16 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222336.0 ave 222336 max 222336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222336 Ave neighs/atom = 111.16800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 275.643294305125, Press = -844.905173311041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10455.351 -10455.351 -10523.985 -10523.985 265.62383 265.62383 28002.354 28002.354 1577.2486 1577.2486 6000 -10454.778 -10454.778 -10524.635 -10524.635 270.3539 270.3539 28068.948 28068.948 -2374.3704 -2374.3704 Loop time of 67.63 on 1 procs for 1000 steps with 2000 atoms Performance: 1.278 ns/day, 18.786 hours/ns, 14.786 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.462 | 67.462 | 67.462 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026446 | 0.026446 | 0.026446 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.13054 | 0.13054 | 0.13054 | 0.0 | 0.19 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222492.0 ave 222492 max 222492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222492 Ave neighs/atom = 111.24600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.764409086292, Press = -12.1624298544161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10454.778 -10454.778 -10524.635 -10524.635 270.3539 270.3539 28068.948 28068.948 -2374.3704 -2374.3704 7000 -10457.055 -10457.055 -10530.157 -10530.157 282.91312 282.91312 27977.846 27977.846 2525.388 2525.388 Loop time of 66.0311 on 1 procs for 1000 steps with 2000 atoms Performance: 1.308 ns/day, 18.342 hours/ns, 15.144 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.903 | 65.903 | 65.903 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026479 | 0.026479 | 0.026479 | 0.0 | 0.04 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.090906 | 0.090906 | 0.090906 | 0.0 | 0.14 Other | | 0.01108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222324.0 ave 222324 max 222324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222324 Ave neighs/atom = 111.16200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.111842260249, Press = -22.2491418158566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10457.055 -10457.055 -10530.157 -10530.157 282.91312 282.91312 27977.846 27977.846 2525.388 2525.388 8000 -10453.844 -10453.844 -10527.611 -10527.611 285.48699 285.48699 28055.691 28055.691 -1464.8583 -1464.8583 Loop time of 62.9483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.373 ns/day, 17.486 hours/ns, 15.886 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.791 | 62.791 | 62.791 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026435 | 0.026435 | 0.026435 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.12024 | 0.12024 | 0.12024 | 0.0 | 0.19 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222834.0 ave 222834 max 222834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222834 Ave neighs/atom = 111.41700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.236105820118, Press = -15.1277327103649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10453.844 -10453.844 -10527.611 -10527.611 285.48699 285.48699 28055.691 28055.691 -1464.8583 -1464.8583 9000 -10456.37 -10456.37 -10526.868 -10526.868 272.83275 272.83275 28014.362 28014.362 499.78442 499.78442 Loop time of 68.2065 on 1 procs for 1000 steps with 2000 atoms Performance: 1.267 ns/day, 18.946 hours/ns, 14.661 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.035 | 68.035 | 68.035 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04832 | 0.04832 | 0.04832 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11206 | 0.11206 | 0.11206 | 0.0 | 0.16 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222686.0 ave 222686 max 222686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222686 Ave neighs/atom = 111.34300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.328496810424, Press = -7.40355823357871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10456.37 -10456.37 -10526.868 -10526.868 272.83275 272.83275 28014.362 28014.362 499.78442 499.78442 10000 -10455.1 -10455.1 -10524.608 -10524.608 269.00484 269.00484 28033.545 28033.545 -199.28229 -199.28229 Loop time of 66.4967 on 1 procs for 1000 steps with 2000 atoms Performance: 1.299 ns/day, 18.471 hours/ns, 15.038 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.366 | 66.366 | 66.366 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028214 | 0.028214 | 0.028214 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.091625 | 0.091625 | 0.091625 | 0.0 | 0.14 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222474.0 ave 222474 max 222474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222474 Ave neighs/atom = 111.23700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.155750467717, Press = -11.2849290523119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10455.1 -10455.1 -10524.608 -10524.608 269.00484 269.00484 28033.545 28033.545 -199.28229 -199.28229 11000 -10456.133 -10456.133 -10524.276 -10524.276 263.71834 263.71834 28023.314 28023.314 360.2878 360.2878 Loop time of 65.3822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.321 ns/day, 18.162 hours/ns, 15.295 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.234 | 65.234 | 65.234 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047652 | 0.047652 | 0.047652 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.08961 | 0.08961 | 0.08961 | 0.0 | 0.14 Other | | 0.01094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222376.0 ave 222376 max 222376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222376 Ave neighs/atom = 111.18800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.133877264281, Press = -5.35252525903404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10456.133 -10456.133 -10524.276 -10524.276 263.71834 263.71834 28023.314 28023.314 360.2878 360.2878 12000 -10456.388 -10456.388 -10525.53 -10525.53 267.58567 267.58567 28026.86 28026.86 221.13112 221.13112 Loop time of 66.7957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.293 ns/day, 18.554 hours/ns, 14.971 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.568 | 66.568 | 66.568 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066325 | 0.066325 | 0.066325 | 0.0 | 0.10 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.23 Other | | 0.01108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222476.0 ave 222476 max 222476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222476 Ave neighs/atom = 111.23800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.159224824295, Press = -8.53242081231756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10456.388 -10456.388 -10525.53 -10525.53 267.58567 267.58567 28026.86 28026.86 221.13112 221.13112 13000 -10458.725 -10458.725 -10527.302 -10527.302 265.40057 265.40057 28028.689 28028.689 -298.42672 -298.42672 Loop time of 64.9954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.329 ns/day, 18.054 hours/ns, 15.386 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.808 | 64.808 | 64.808 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026242 | 0.026242 | 0.026242 | 0.0 | 0.04 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.13049 | 0.13049 | 0.13049 | 0.0 | 0.20 Other | | 0.03112 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222586.0 ave 222586 max 222586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222586 Ave neighs/atom = 111.29300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.223358981038, Press = -4.59878685583216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10458.725 -10458.725 -10527.302 -10527.302 265.40057 265.40057 28028.689 28028.689 -298.42672 -298.42672 14000 -10454.737 -10454.737 -10526.389 -10526.389 277.30118 277.30118 28014.847 28014.847 670.79731 670.79731 Loop time of 66.2593 on 1 procs for 1000 steps with 2000 atoms Performance: 1.304 ns/day, 18.405 hours/ns, 15.092 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.112 | 66.112 | 66.112 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026134 | 0.026134 | 0.026134 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.17 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222662.0 ave 222662 max 222662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222662 Ave neighs/atom = 111.33100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.04341632465, Press = -6.97139282997638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10454.737 -10454.737 -10526.389 -10526.389 277.30118 277.30118 28014.847 28014.847 670.79731 670.79731 15000 -10455.799 -10455.799 -10526.134 -10526.134 272.20371 272.20371 28066.514 28066.514 -2166.6212 -2166.6212 Loop time of 64.535 on 1 procs for 1000 steps with 2000 atoms Performance: 1.339 ns/day, 17.926 hours/ns, 15.495 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.376 | 64.376 | 64.376 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026207 | 0.026207 | 0.026207 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10088 | 0.10088 | 0.10088 | 0.0 | 0.16 Other | | 0.03233 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222594.0 ave 222594 max 222594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222594 Ave neighs/atom = 111.29700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.000881772863, Press = -5.24802109052497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10455.799 -10455.799 -10526.134 -10526.134 272.20371 272.20371 28066.514 28066.514 -2166.6212 -2166.6212 16000 -10453.69 -10453.69 -10521.29 -10521.29 261.61683 261.61683 27978.413 27978.413 2931.7728 2931.7728 Loop time of 65.5486 on 1 procs for 1000 steps with 2000 atoms Performance: 1.318 ns/day, 18.208 hours/ns, 15.256 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.379 | 65.379 | 65.379 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026019 | 0.026019 | 0.026019 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.13274 | 0.13274 | 0.13274 | 0.0 | 0.20 Other | | 0.01126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222464.0 ave 222464 max 222464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222464 Ave neighs/atom = 111.23200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.251977500665, Press = -2.82870960714154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10453.69 -10453.69 -10521.29 -10521.29 261.61683 261.61683 27978.413 27978.413 2931.7728 2931.7728 17000 -10456.239 -10456.239 -10526.999 -10526.999 273.84926 273.84926 28065.513 28065.513 -2095.1779 -2095.1779 Loop time of 65.5516 on 1 procs for 1000 steps with 2000 atoms Performance: 1.318 ns/day, 18.209 hours/ns, 15.255 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.385 | 65.385 | 65.385 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046107 | 0.046107 | 0.046107 | 0.0 | 0.07 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.10979 | 0.10979 | 0.10979 | 0.0 | 0.17 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222422.0 ave 222422 max 222422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222422 Ave neighs/atom = 111.21100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.332913614379, Press = -6.19451560103038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10456.239 -10456.239 -10526.999 -10526.999 273.84926 273.84926 28065.513 28065.513 -2095.1779 -2095.1779 18000 -10454.623 -10454.623 -10524.572 -10524.572 270.71157 270.71157 28018.624 28018.624 558.04941 558.04941 Loop time of 61.3364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.409 ns/day, 17.038 hours/ns, 16.304 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.166 | 61.166 | 61.166 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026519 | 0.026519 | 0.026519 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11238 | 0.11238 | 0.11238 | 0.0 | 0.18 Other | | 0.03108 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222488.0 ave 222488 max 222488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222488 Ave neighs/atom = 111.24400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.463984127065, Press = -2.15126734639978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10454.623 -10454.623 -10524.572 -10524.572 270.71157 270.71157 28018.624 28018.624 558.04941 558.04941 19000 -10459.397 -10459.397 -10527.089 -10527.089 261.97237 261.97237 28023.818 28023.818 37.465128 37.465128 Loop time of 63.7957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.721 hours/ns, 15.675 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.625 | 63.625 | 63.625 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056185 | 0.056185 | 0.056185 | 0.0 | 0.09 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.089603 | 0.089603 | 0.089603 | 0.0 | 0.14 Other | | 0.02522 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222476.0 ave 222476 max 222476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222476 Ave neighs/atom = 111.23800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.33173842602, Press = -4.4433090054804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10459.397 -10459.397 -10527.089 -10527.089 261.97237 261.97237 28023.818 28023.818 37.465128 37.465128 20000 -10455.37 -10455.37 -10526.858 -10526.858 276.66602 276.66602 28032.926 28032.926 -298.63236 -298.63236 Loop time of 60.8074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.421 ns/day, 16.891 hours/ns, 16.445 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.652 | 60.652 | 60.652 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02853 | 0.02853 | 0.02853 | 0.0 | 0.05 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.11592 | 0.11592 | 0.11592 | 0.0 | 0.19 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222592.0 ave 222592 max 222592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222592 Ave neighs/atom = 111.29600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.215498834643, Press = -3.81288185438167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10455.37 -10455.37 -10526.858 -10526.858 276.66602 276.66602 28032.926 28032.926 -298.63236 -298.63236 21000 -10457.435 -10457.435 -10525.792 -10525.792 264.55033 264.55033 28014.098 28014.098 592.35563 592.35563 Loop time of 55.3508 on 1 procs for 1000 steps with 2000 atoms Performance: 1.561 ns/day, 15.375 hours/ns, 18.067 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.221 | 55.221 | 55.221 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026289 | 0.026289 | 0.026289 | 0.0 | 0.05 Output | 5.54e-05 | 5.54e-05 | 5.54e-05 | 0.0 | 0.00 Modify | 0.092377 | 0.092377 | 0.092377 | 0.0 | 0.17 Other | | 0.01121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222592.0 ave 222592 max 222592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222592 Ave neighs/atom = 111.29600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.206453676367, Press = -3.14612608073577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10457.435 -10457.435 -10525.792 -10525.792 264.55033 264.55033 28014.098 28014.098 592.35563 592.35563 22000 -10455.628 -10455.628 -10525.459 -10525.459 270.25187 270.25187 28043.6 28043.6 -983.17232 -983.17232 Loop time of 55.6778 on 1 procs for 1000 steps with 2000 atoms Performance: 1.552 ns/day, 15.466 hours/ns, 17.960 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.53 | 55.53 | 55.53 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02627 | 0.02627 | 0.02627 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090486 | 0.090486 | 0.090486 | 0.0 | 0.16 Other | | 0.03107 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222490.0 ave 222490 max 222490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222490 Ave neighs/atom = 111.24500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.274406857134, Press = -3.0881256043233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10455.628 -10455.628 -10525.459 -10525.459 270.25187 270.25187 28043.6 28043.6 -983.17232 -983.17232 23000 -10455.905 -10455.905 -10526.52 -10526.52 273.28764 273.28764 28005.133 28005.133 1114.0739 1114.0739 Loop time of 54.8908 on 1 procs for 1000 steps with 2000 atoms Performance: 1.574 ns/day, 15.247 hours/ns, 18.218 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.751 | 54.751 | 54.751 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038102 | 0.038102 | 0.038102 | 0.0 | 0.07 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.089791 | 0.089791 | 0.089791 | 0.0 | 0.16 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222424.0 ave 222424 max 222424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222424 Ave neighs/atom = 111.21200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.348700706937, Press = -2.13471263443387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10455.905 -10455.905 -10526.52 -10526.52 273.28764 273.28764 28005.133 28005.133 1114.0739 1114.0739 24000 -10455.748 -10455.748 -10525.309 -10525.309 269.20912 269.20912 28048.044 28048.044 -1125.221 -1125.221 Loop time of 56.2461 on 1 procs for 1000 steps with 2000 atoms Performance: 1.536 ns/day, 15.624 hours/ns, 17.779 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.118 | 56.118 | 56.118 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026223 | 0.026223 | 0.026223 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.091055 | 0.091055 | 0.091055 | 0.0 | 0.16 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222632.0 ave 222632 max 222632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222632 Ave neighs/atom = 111.31600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.444853139188, Press = -4.83703510151194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10455.748 -10455.748 -10525.309 -10525.309 269.20912 269.20912 28048.044 28048.044 -1125.221 -1125.221 25000 -10457.208 -10457.208 -10527.161 -10527.161 270.72799 270.72799 28015.756 28015.756 419.35071 419.35071 Loop time of 54.5276 on 1 procs for 1000 steps with 2000 atoms Performance: 1.585 ns/day, 15.147 hours/ns, 18.339 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.379 | 54.379 | 54.379 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.20 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222334.0 ave 222334 max 222334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222334 Ave neighs/atom = 111.16700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.436021755984, Press = -0.527042262969652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10457.208 -10457.208 -10527.161 -10527.161 270.72799 270.72799 28015.756 28015.756 419.35071 419.35071 26000 -10455.533 -10455.533 -10524.325 -10524.325 266.23371 266.23371 28019.207 28019.207 576.53426 576.53426 Loop time of 54.5051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.585 ns/day, 15.140 hours/ns, 18.347 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.377 | 54.377 | 54.377 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026152 | 0.026152 | 0.026152 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.090958 | 0.090958 | 0.090958 | 0.0 | 0.17 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222556.0 ave 222556 max 222556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222556 Ave neighs/atom = 111.27800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.440519629094, Press = -5.3224372328882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10455.533 -10455.533 -10524.325 -10524.325 266.23371 266.23371 28019.207 28019.207 576.53426 576.53426 27000 -10454.074 -10454.074 -10524.659 -10524.659 273.16971 273.16971 28049.768 28049.768 -1143.4504 -1143.4504 Loop time of 56.3533 on 1 procs for 1000 steps with 2000 atoms Performance: 1.533 ns/day, 15.654 hours/ns, 17.745 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.223 | 56.223 | 56.223 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02663 | 0.02663 | 0.02663 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.091017 | 0.091017 | 0.091017 | 0.0 | 0.16 Other | | 0.01245 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222486.0 ave 222486 max 222486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222486 Ave neighs/atom = 111.24300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.418888740042, Press = -0.309178803513692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10454.074 -10454.074 -10524.659 -10524.659 273.16971 273.16971 28049.768 28049.768 -1143.4504 -1143.4504 28000 -10460.066 -10460.066 -10529.553 -10529.553 268.92375 268.92375 28005.127 28005.127 765.86698 765.86698 Loop time of 55.3957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.560 ns/day, 15.388 hours/ns, 18.052 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.268 | 55.268 | 55.268 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.090551 | 0.090551 | 0.090551 | 0.0 | 0.16 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222398.0 ave 222398 max 222398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222398 Ave neighs/atom = 111.19900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.371294500097, Press = -3.32437117205077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10460.066 -10460.066 -10529.553 -10529.553 268.92375 268.92375 28005.127 28005.127 765.86698 765.86698 29000 -10453.52 -10453.52 -10524.835 -10524.835 275.99723 275.99723 28044.834 28044.834 -834.72282 -834.72282 Loop time of 57.0552 on 1 procs for 1000 steps with 2000 atoms Performance: 1.514 ns/day, 15.849 hours/ns, 17.527 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.887 | 56.887 | 56.887 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026239 | 0.026239 | 0.026239 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.13077 | 0.13077 | 0.13077 | 0.0 | 0.23 Other | | 0.01124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222712.0 ave 222712 max 222712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222712 Ave neighs/atom = 111.35600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.290371628046, Press = -2.17019757044318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10453.52 -10453.52 -10524.835 -10524.835 275.99723 275.99723 28044.834 28044.834 -834.72282 -834.72282 30000 -10456.84 -10456.84 -10525.301 -10525.301 264.94809 264.94809 28010.804 28010.804 959.50946 959.50946 Loop time of 56.1053 on 1 procs for 1000 steps with 2000 atoms Performance: 1.540 ns/day, 15.585 hours/ns, 17.824 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.961 | 55.961 | 55.961 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025996 | 0.025996 | 0.025996 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10681 | 0.10681 | 0.10681 | 0.0 | 0.19 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222352.0 ave 222352 max 222352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222352 Ave neighs/atom = 111.17600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.272900961296, Press = -2.17614932501688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10456.84 -10456.84 -10525.301 -10525.301 264.94809 264.94809 28010.804 28010.804 959.50946 959.50946 31000 -10455.612 -10455.612 -10526.411 -10526.411 273.99763 273.99763 28042.977 28042.977 -905.72356 -905.72356 Loop time of 54.5856 on 1 procs for 1000 steps with 2000 atoms Performance: 1.583 ns/day, 15.163 hours/ns, 18.320 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.454 | 54.454 | 54.454 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.093798 | 0.093798 | 0.093798 | 0.0 | 0.17 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222474.0 ave 222474 max 222474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222474 Ave neighs/atom = 111.23700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.291625173463, Press = -3.08347237369383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10455.612 -10455.612 -10526.411 -10526.411 273.99763 273.99763 28042.977 28042.977 -905.72356 -905.72356 32000 -10456.339 -10456.339 -10526.214 -10526.214 270.42437 270.42437 28002.565 28002.565 1236.1901 1236.1901 Loop time of 55.4072 on 1 procs for 1000 steps with 2000 atoms Performance: 1.559 ns/day, 15.391 hours/ns, 18.048 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.257 | 55.257 | 55.257 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026213 | 0.026213 | 0.026213 | 0.0 | 0.05 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.11248 | 0.11248 | 0.11248 | 0.0 | 0.20 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222400.0 ave 222400 max 222400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222400 Ave neighs/atom = 111.20000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 28027.5586578332 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0