# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850998893380165*${_u_distance} variable latticeconst_converted equal 2.850998893380165*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099889338017 Lattice spacing in x,y,z = 2.8509989 2.8509989 2.8509989 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.509989 28.509989 28.509989) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.4740665253 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4740665253/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4740665253/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4740665253/(1*1*${_u_distance}) variable V0_metal equal 23173.4740665253/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4740665253*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4740665253 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8473.9133 -8473.9133 -8559.9963 -8559.9963 333.15 333.15 23173.474 23173.474 3967.7637 3967.7637 1000 -8391.9972 -8391.9972 -8474.5491 -8474.5491 319.48436 319.48436 23511.379 23511.379 3045.7689 3045.7689 Loop time of 60.1634 on 1 procs for 1000 steps with 2000 atoms Performance: 1.436 ns/day, 16.712 hours/ns, 16.621 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 | 60.004 | 60.004 | 60.004 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065238 | 0.065238 | 0.065238 | 0.0 | 0.11 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.083819 | 0.083819 | 0.083819 | 0.0 | 0.14 Other | | 0.01069 | | | 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: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8391.9972 -8391.9972 -8474.5491 -8474.5491 319.48436 319.48436 23511.379 23511.379 3045.7689 3045.7689 2000 -8387.4742 -8387.4742 -8475.7578 -8475.7578 341.66662 341.66662 23569.947 23569.947 -1296.9798 -1296.9798 Loop time of 56.6978 on 1 procs for 1000 steps with 2000 atoms Performance: 1.524 ns/day, 15.749 hours/ns, 17.637 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.538 | 56.538 | 56.538 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025718 | 0.025718 | 0.025718 | 0.0 | 0.05 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.12371 | 0.12371 | 0.12371 | 0.0 | 0.22 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147.00 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244908.0 ave 244908 max 244908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244908 Ave neighs/atom = 122.45400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8387.4742 -8387.4742 -8475.7578 -8475.7578 341.66662 341.66662 23569.947 23569.947 -1296.9798 -1296.9798 3000 -8393.0015 -8393.0015 -8477.4786 -8477.4786 326.93497 326.93497 23552.83 23552.83 -296.03041 -296.03041 Loop time of 58.5359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.476 ns/day, 16.260 hours/ns, 17.084 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.377 | 58.377 | 58.377 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025472 | 0.025472 | 0.025472 | 0.0 | 0.04 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.12306 | 0.12306 | 0.12306 | 0.0 | 0.21 Other | | 0.01062 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243686.0 ave 243686 max 243686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243686 Ave neighs/atom = 121.84300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8393.0015 -8393.0015 -8477.4786 -8477.4786 326.93497 326.93497 23552.83 23552.83 -296.03041 -296.03041 4000 -8387.442 -8387.442 -8476.5864 -8476.5864 344.99842 344.99842 23574.779 23574.779 -1725.7972 -1725.7972 Loop time of 60.3008 on 1 procs for 1000 steps with 2000 atoms Performance: 1.433 ns/day, 16.750 hours/ns, 16.584 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.18 | 60.18 | 60.18 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02582 | 0.02582 | 0.02582 | 0.0 | 0.04 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.083918 | 0.083918 | 0.083918 | 0.0 | 0.14 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244106.0 ave 244106 max 244106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244106 Ave neighs/atom = 122.05300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8387.442 -8387.442 -8476.5864 -8476.5864 344.99842 344.99842 23574.779 23574.779 -1725.7972 -1725.7972 5000 -8392.7723 -8392.7723 -8476.2212 -8476.2212 322.95563 322.95563 23539.05 23539.05 735.7545 735.7545 Loop time of 60.0778 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.688 hours/ns, 16.645 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.946 | 59.946 | 59.946 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025667 | 0.025667 | 0.025667 | 0.0 | 0.04 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.095044 | 0.095044 | 0.095044 | 0.0 | 0.16 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243782.0 ave 243782 max 243782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243782 Ave neighs/atom = 121.89100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 328.917527714976, Press = 855.439335985366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8392.7723 -8392.7723 -8476.2212 -8476.2212 322.95563 322.95563 23539.05 23539.05 735.7545 735.7545 6000 -8394.8634 -8394.8634 -8479.3479 -8479.3479 326.96371 326.96371 23508.322 23508.322 2367.5527 2367.5527 Loop time of 57.9812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.490 ns/day, 16.106 hours/ns, 17.247 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.836 | 57.836 | 57.836 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045831 | 0.045831 | 0.045831 | 0.0 | 0.08 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.08853 | 0.08853 | 0.08853 | 0.0 | 0.15 Other | | 0.01079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4157.00 ave 4157 max 4157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244344.0 ave 244344 max 244344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244344 Ave neighs/atom = 122.17200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.48877615279, Press = 81.039257154971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8394.8634 -8394.8634 -8479.3479 -8479.3479 326.96371 326.96371 23508.322 23508.322 2367.5527 2367.5527 7000 -8388.4052 -8388.4052 -8475.6434 -8475.6434 337.62086 337.62086 23514.097 23514.097 3060.4036 3060.4036 Loop time of 56.7993 on 1 procs for 1000 steps with 2000 atoms Performance: 1.521 ns/day, 15.778 hours/ns, 17.606 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.655 | 56.655 | 56.655 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.10812 | 0.10812 | 0.10812 | 0.0 | 0.19 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154.00 ave 4154 max 4154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244946.0 ave 244946 max 244946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244946 Ave neighs/atom = 122.47300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.408936742425, Press = -6.37644418227109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8388.4052 -8388.4052 -8475.6434 -8475.6434 337.62086 337.62086 23514.097 23514.097 3060.4036 3060.4036 8000 -8392.4758 -8392.4758 -8477.4643 -8477.4643 328.91449 328.91449 23560.764 23560.764 -1213.5026 -1213.5026 Loop time of 55.7368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.550 ns/day, 15.482 hours/ns, 17.941 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.593 | 55.593 | 55.593 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025431 | 0.025431 | 0.025431 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.10772 | 0.10772 | 0.10772 | 0.0 | 0.19 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244964.0 ave 244964 max 244964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244964 Ave neighs/atom = 122.48200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.16816694494, Press = -15.7132389395853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8392.4758 -8392.4758 -8477.4643 -8477.4643 328.91449 328.91449 23560.764 23560.764 -1213.5026 -1213.5026 9000 -8388.7585 -8388.7585 -8473.1897 -8473.1897 326.75742 326.75742 23572.551 23572.551 -1005.522 -1005.522 Loop time of 60.1918 on 1 procs for 1000 steps with 2000 atoms Performance: 1.435 ns/day, 16.720 hours/ns, 16.614 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.044 | 60.044 | 60.044 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026353 | 0.026353 | 0.026353 | 0.0 | 0.04 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.11091 | 0.11091 | 0.11091 | 0.0 | 0.18 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158.00 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244106.0 ave 244106 max 244106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244106 Ave neighs/atom = 122.05300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.387025123824, Press = 10.5142004024998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8388.7585 -8388.7585 -8473.1897 -8473.1897 326.75742 326.75742 23572.551 23572.551 -1005.522 -1005.522 10000 -8392.2272 -8392.2272 -8474.9284 -8474.9284 320.06255 320.06255 23544.001 23544.001 459.81506 459.81506 Loop time of 59.0265 on 1 procs for 1000 steps with 2000 atoms Performance: 1.464 ns/day, 16.396 hours/ns, 16.942 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.859 | 58.859 | 58.859 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026587 | 0.026587 | 0.026587 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12936 | 0.12936 | 0.12936 | 0.0 | 0.22 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4171.00 ave 4171 max 4171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243994.0 ave 243994 max 243994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243994 Ave neighs/atom = 121.99700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797712624348, Press = 15.7826150249526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8392.2272 -8392.2272 -8474.9284 -8474.9284 320.06255 320.06255 23544.001 23544.001 459.81506 459.81506 11000 -8385.6515 -8385.6515 -8474.2008 -8474.2008 342.6946 342.6946 23535.429 23535.429 1823.4547 1823.4547 Loop time of 53.3514 on 1 procs for 1000 steps with 2000 atoms Performance: 1.619 ns/day, 14.820 hours/ns, 18.744 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.183 | 53.183 | 53.183 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046469 | 0.046469 | 0.046469 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11038 | 0.11038 | 0.11038 | 0.0 | 0.21 Other | | 0.01119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4162.00 ave 4162 max 4162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244322.0 ave 244322 max 244322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244322 Ave neighs/atom = 122.16100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.29976670295, Press = 10.0472550027672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8385.6515 -8385.6515 -8474.2008 -8474.2008 342.6946 342.6946 23535.429 23535.429 1823.4547 1823.4547 12000 -8388.7437 -8388.7437 -8478.4344 -8478.4344 347.11201 347.11201 23523.217 23523.217 1466.1145 1466.1145 Loop time of 52.2195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.655 ns/day, 14.505 hours/ns, 19.150 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.051 | 52.051 | 52.051 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026284 | 0.026284 | 0.026284 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.1309 | 0.1309 | 0.1309 | 0.0 | 0.25 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150.00 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244440.0 ave 244440 max 244440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244440 Ave neighs/atom = 122.22000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.26502247005, Press = -1.55345588438832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8388.7437 -8388.7437 -8478.4344 -8478.4344 347.11201 347.11201 23523.217 23523.217 1466.1145 1466.1145 13000 -8391.5143 -8391.5143 -8475.2093 -8475.2093 323.90866 323.90866 23575.599 23575.599 -1874.1795 -1874.1795 Loop time of 53.4976 on 1 procs for 1000 steps with 2000 atoms Performance: 1.615 ns/day, 14.860 hours/ns, 18.692 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.37 | 53.37 | 53.37 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026463 | 0.026463 | 0.026463 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090328 | 0.090328 | 0.090328 | 0.0 | 0.17 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166.00 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244766.0 ave 244766 max 244766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244766 Ave neighs/atom = 122.38300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.306583504177, Press = -7.24585347848608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8391.5143 -8391.5143 -8475.2093 -8475.2093 323.90866 323.90866 23575.599 23575.599 -1874.1795 -1874.1795 14000 -8388.79 -8388.79 -8474.4158 -8474.4158 331.3807 331.3807 23586.398 23586.398 -2357.647 -2357.647 Loop time of 53.9705 on 1 procs for 1000 steps with 2000 atoms Performance: 1.601 ns/day, 14.992 hours/ns, 18.529 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.843 | 53.843 | 53.843 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026659 | 0.026659 | 0.026659 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.09032 | 0.09032 | 0.09032 | 0.0 | 0.17 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151.00 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243954.0 ave 243954 max 243954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243954 Ave neighs/atom = 121.97700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.360963899763, Press = 6.38892780783977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8388.79 -8388.79 -8474.4158 -8474.4158 331.3807 331.3807 23586.398 23586.398 -2357.647 -2357.647 15000 -8387.9651 -8387.9651 -8475.8024 -8475.8024 339.93943 339.93943 23551.546 23551.546 175.69707 175.69707 Loop time of 56.2928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.535 ns/day, 15.637 hours/ns, 17.764 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.163 | 56.163 | 56.163 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027036 | 0.027036 | 0.027036 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.090981 | 0.090981 | 0.090981 | 0.0 | 0.16 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243694.0 ave 243694 max 243694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243694 Ave neighs/atom = 121.84700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.282778811903, Press = 7.72118395819308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8387.9651 -8387.9651 -8475.8024 -8475.8024 339.93943 339.93943 23551.546 23551.546 175.69707 175.69707 16000 -8389.8083 -8389.8083 -8475.5066 -8475.5066 331.66136 331.66136 23536.746 23536.746 1208.0081 1208.0081 Loop time of 53.9433 on 1 procs for 1000 steps with 2000 atoms Performance: 1.602 ns/day, 14.984 hours/ns, 18.538 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.775 | 53.775 | 53.775 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046313 | 0.046313 | 0.046313 | 0.0 | 0.09 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.11111 | 0.11111 | 0.11111 | 0.0 | 0.21 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244300.0 ave 244300 max 244300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244300 Ave neighs/atom = 122.15000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.052149023415, Press = 7.39595099286685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8389.8083 -8389.8083 -8475.5066 -8475.5066 331.66136 331.66136 23536.746 23536.746 1208.0081 1208.0081 17000 -8387.3221 -8387.3221 -8475.581 -8475.581 341.57105 341.57105 23523.191 23523.191 2219.0559 2219.0559 Loop time of 52.6893 on 1 procs for 1000 steps with 2000 atoms Performance: 1.640 ns/day, 14.636 hours/ns, 18.979 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.563 | 52.563 | 52.563 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026219 | 0.026219 | 0.026219 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.089385 | 0.089385 | 0.089385 | 0.0 | 0.17 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151.00 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244344.0 ave 244344 max 244344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244344 Ave neighs/atom = 122.17200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.024714443239, Press = 2.57627148895268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8387.3221 -8387.3221 -8475.581 -8475.581 341.57105 341.57105 23523.191 23523.191 2219.0559 2219.0559 18000 -8392.6892 -8392.6892 -8478.7733 -8478.7733 333.15424 333.15424 23530.713 23530.713 700.69486 700.69486 Loop time of 54.2604 on 1 procs for 1000 steps with 2000 atoms Performance: 1.592 ns/day, 15.072 hours/ns, 18.430 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.093 | 54.093 | 54.093 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.13042 | 0.13042 | 0.13042 | 0.0 | 0.24 Other | | 0.01092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244650.0 ave 244650 max 244650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244650 Ave neighs/atom = 122.32500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919834923477, Press = -7.7372295767238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8392.6892 -8392.6892 -8478.7733 -8478.7733 333.15424 333.15424 23530.713 23530.713 700.69486 700.69486 19000 -8387.1326 -8387.1326 -8474.2564 -8474.2564 337.17837 337.17837 23595.766 23595.766 -2998.9078 -2998.9078 Loop time of 54.432 on 1 procs for 1000 steps with 2000 atoms Performance: 1.587 ns/day, 15.120 hours/ns, 18.372 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.282 | 54.282 | 54.282 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026663 | 0.026663 | 0.026663 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11181 | 0.11181 | 0.11181 | 0.0 | 0.21 Other | | 0.01124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244328.0 ave 244328 max 244328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244328 Ave neighs/atom = 122.16400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.966933572338, Press = -0.269572539360007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8387.1326 -8387.1326 -8474.2564 -8474.2564 337.17837 337.17837 23595.766 23595.766 -2998.9078 -2998.9078 20000 -8392.3804 -8392.3804 -8478.0036 -8478.0036 331.37045 331.37045 23567.286 23567.286 -1916.724 -1916.724 Loop time of 53.0292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.629 ns/day, 14.730 hours/ns, 18.858 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.894 | 52.894 | 52.894 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026542 | 0.026542 | 0.026542 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.097893 | 0.097893 | 0.097893 | 0.0 | 0.18 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243690.0 ave 243690 max 243690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243690 Ave neighs/atom = 121.84500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.05339969932, Press = 4.09731536898359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8392.3804 -8392.3804 -8478.0036 -8478.0036 331.37045 331.37045 23567.286 23567.286 -1916.724 -1916.724 21000 -8389.3475 -8389.3475 -8477.6571 -8477.6571 341.76728 341.76728 23552.285 23552.285 -473.12451 -473.12451 Loop time of 52.775 on 1 procs for 1000 steps with 2000 atoms Performance: 1.637 ns/day, 14.660 hours/ns, 18.948 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.65 | 52.65 | 52.65 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025825 | 0.025825 | 0.025825 | 0.0 | 0.05 Output | 5.85e-05 | 5.85e-05 | 5.85e-05 | 0.0 | 0.00 Modify | 0.088569 | 0.088569 | 0.088569 | 0.0 | 0.17 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243754.0 ave 243754 max 243754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243754 Ave neighs/atom = 121.87700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.970008514441, Press = 5.17781220441598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8389.3475 -8389.3475 -8477.6571 -8477.6571 341.76728 341.76728 23552.285 23552.285 -473.12451 -473.12451 22000 -8390.8274 -8390.8274 -8475.5803 -8475.5803 328.0028 328.0028 23511.71 23511.71 2877.6134 2877.6134 Loop time of 50.861 on 1 procs for 1000 steps with 2000 atoms Performance: 1.699 ns/day, 14.128 hours/ns, 19.661 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.705 | 50.705 | 50.705 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056246 | 0.056246 | 0.056246 | 0.0 | 0.11 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.088836 | 0.088836 | 0.088836 | 0.0 | 0.17 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244230.0 ave 244230 max 244230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244230 Ave neighs/atom = 122.11500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.01632737306, Press = 3.56711372502048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8390.8274 -8390.8274 -8475.5803 -8475.5803 328.0028 328.0028 23511.71 23511.71 2877.6134 2877.6134 23000 -8385.2031 -8385.2031 -8475.0177 -8475.0177 347.59175 347.59175 23529.269 23529.269 2085.5784 2085.5784 Loop time of 47.7881 on 1 procs for 1000 steps with 2000 atoms Performance: 1.808 ns/day, 13.274 hours/ns, 20.926 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.645 | 47.645 | 47.645 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025656 | 0.025656 | 0.025656 | 0.0 | 0.05 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.10694 | 0.10694 | 0.10694 | 0.0 | 0.22 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244828.0 ave 244828 max 244828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244828 Ave neighs/atom = 122.41400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142766765025, Press = -2.14952459055344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8385.2031 -8385.2031 -8475.0177 -8475.0177 347.59175 347.59175 23529.269 23529.269 2085.5784 2085.5784 24000 -8390.653 -8390.653 -8475.6923 -8475.6923 329.11081 329.11081 23584.831 23584.831 -2509.1807 -2509.1807 Loop time of 52.6801 on 1 procs for 1000 steps with 2000 atoms Performance: 1.640 ns/day, 14.633 hours/ns, 18.982 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.494 | 52.494 | 52.494 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045958 | 0.045958 | 0.045958 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.25 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244710.0 ave 244710 max 244710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244710 Ave neighs/atom = 122.35500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.321698743621, Press = -3.04990967606995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8390.653 -8390.653 -8475.6923 -8475.6923 329.11081 329.11081 23584.831 23584.831 -2509.1807 -2509.1807 25000 -8386.5523 -8386.5523 -8475.4981 -8475.4981 344.22912 344.22912 23594.754 23594.754 -2743.2579 -2743.2579 Loop time of 52.8858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.634 ns/day, 14.691 hours/ns, 18.909 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.736 | 52.736 | 52.736 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026069 | 0.026069 | 0.026069 | 0.0 | 0.05 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.11283 | 0.11283 | 0.11283 | 0.0 | 0.21 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243484.0 ave 243484 max 243484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243484 Ave neighs/atom = 121.74200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.361402715376, Press = 3.62162614685089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8386.5523 -8386.5523 -8475.4981 -8475.4981 344.22912 344.22912 23594.754 23594.754 -2743.2579 -2743.2579 26000 -8393.7058 -8393.7058 -8478.2788 -8478.2788 327.30619 327.30619 23538.6 23538.6 192.23365 192.23365 Loop time of 52.1176 on 1 procs for 1000 steps with 2000 atoms Performance: 1.658 ns/day, 14.477 hours/ns, 19.187 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.97 | 51.97 | 51.97 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025967 | 0.025967 | 0.025967 | 0.0 | 0.05 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.11044 | 0.11044 | 0.11044 | 0.0 | 0.21 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243354.0 ave 243354 max 243354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243354 Ave neighs/atom = 121.67700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.444380521201, Press = 5.42873735149002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8393.7058 -8393.7058 -8478.2788 -8478.2788 327.30619 327.30619 23538.6 23538.6 192.23365 192.23365 27000 -8388.9717 -8388.9717 -8476.2028 -8476.2028 337.59323 337.59323 23523.528 23523.528 2015.2553 2015.2553 Loop time of 51.4168 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.282 hours/ns, 19.449 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.291 | 51.291 | 51.291 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.089114 | 0.089114 | 0.089114 | 0.0 | 0.17 Other | | 0.01074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244196.0 ave 244196 max 244196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244196 Ave neighs/atom = 122.09800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.356138472984, Press = 3.55049651346962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8388.9717 -8388.9717 -8476.2028 -8476.2028 337.59323 337.59323 23523.528 23523.528 2015.2553 2015.2553 28000 -8386.2312 -8386.2312 -8474.5628 -8474.5628 341.85236 341.85236 23543.967 23543.967 966.7294 966.7294 Loop time of 54.0684 on 1 procs for 1000 steps with 2000 atoms Performance: 1.598 ns/day, 15.019 hours/ns, 18.495 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.94 | 53.94 | 53.94 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025624 | 0.025624 | 0.025624 | 0.0 | 0.05 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.09176 | 0.09176 | 0.09176 | 0.0 | 0.17 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244712.0 ave 244712 max 244712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244712 Ave neighs/atom = 122.35600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.311594198209, Press = 1.02625982338624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8386.2312 -8386.2312 -8474.5628 -8474.5628 341.85236 341.85236 23543.967 23543.967 966.7294 966.7294 29000 -8391.2857 -8391.2857 -8477.0812 -8477.0812 332.03719 332.03719 23558.812 23558.812 -730.89791 -730.89791 Loop time of 52.4591 on 1 procs for 1000 steps with 2000 atoms Performance: 1.647 ns/day, 14.572 hours/ns, 19.062 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.313 | 52.313 | 52.313 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025675 | 0.025675 | 0.025675 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.21 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147.00 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244350.0 ave 244350 max 244350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244350 Ave neighs/atom = 122.17500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.391206807603, Press = -0.480046313969208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8391.2857 -8391.2857 -8477.0812 -8477.0812 332.03719 332.03719 23558.812 23558.812 -730.89791 -730.89791 30000 -8387.1108 -8387.1108 -8473.8099 -8473.8099 335.53457 335.53457 23587.301 23587.301 -2073.0089 -2073.0089 Loop time of 51.6382 on 1 procs for 1000 steps with 2000 atoms Performance: 1.673 ns/day, 14.344 hours/ns, 19.366 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.487 | 51.487 | 51.487 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031867 | 0.031867 | 0.031867 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.10836 | 0.10836 | 0.10836 | 0.0 | 0.21 Other | | 0.01075 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244080.0 ave 244080 max 244080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244080 Ave neighs/atom = 122.04000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.490476130199, Press = 0.706065207619104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8387.1108 -8387.1108 -8473.8099 -8473.8099 335.53457 335.53457 23587.301 23587.301 -2073.0089 -2073.0089 31000 -8390.9274 -8390.9274 -8475.0403 -8475.0403 325.52574 325.52574 23577.055 23577.055 -1794.3805 -1794.3805 Loop time of 49.5453 on 1 procs for 1000 steps with 2000 atoms Performance: 1.744 ns/day, 13.763 hours/ns, 20.184 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.401 | 49.401 | 49.401 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025538 | 0.025538 | 0.025538 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.10833 | 0.10833 | 0.10833 | 0.0 | 0.22 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243436.0 ave 243436 max 243436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243436 Ave neighs/atom = 121.71800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.468141246011, Press = 4.8725393192991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8390.9274 -8390.9274 -8475.0403 -8475.0403 325.52574 325.52574 23577.055 23577.055 -1794.3805 -1794.3805 32000 -8386.9237 -8386.9237 -8474.5046 -8474.5046 338.94714 338.94714 23535.276 23535.276 1451.0324 1451.0324 Loop time of 51.9753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.662 ns/day, 14.438 hours/ns, 19.240 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.85 | 51.85 | 51.85 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025806 | 0.025806 | 0.025806 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088566 | 0.088566 | 0.088566 | 0.0 | 0.17 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243740.0 ave 243740 max 243740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243740 Ave neighs/atom = 121.87000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.549622044853, Press = 4.65639126271117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8386.9237 -8386.9237 -8474.5046 -8474.5046 338.94714 338.94714 23535.276 23535.276 1451.0324 1451.0324 33000 -8388.9411 -8388.9411 -8473.9482 -8473.9482 328.98619 328.98619 23525.557 23525.557 2296.5578 2296.5578 Loop time of 51.9677 on 1 procs for 1000 steps with 2000 atoms Performance: 1.663 ns/day, 14.435 hours/ns, 19.243 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.843 | 51.843 | 51.843 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025829 | 0.025829 | 0.025829 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.08833 | 0.08833 | 0.08833 | 0.0 | 0.17 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244504.0 ave 244504 max 244504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244504 Ave neighs/atom = 122.25200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.56504515878, Press = 1.27833735842518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8388.9411 -8388.9411 -8473.9482 -8473.9482 328.98619 328.98619 23525.557 23525.557 2296.5578 2296.5578 34000 -8391.1144 -8391.1144 -8475.9442 -8475.9442 328.2999 328.2999 23545.996 23545.996 251.98039 251.98039 Loop time of 50.3247 on 1 procs for 1000 steps with 2000 atoms Performance: 1.717 ns/day, 13.979 hours/ns, 19.871 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.179 | 50.179 | 50.179 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025693 | 0.025693 | 0.025693 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10965 | 0.10965 | 0.10965 | 0.0 | 0.22 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166.00 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244692.0 ave 244692 max 244692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244692 Ave neighs/atom = 122.34600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.602839251152, Press = 0.546325569644227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8391.1144 -8391.1144 -8475.9442 -8475.9442 328.2999 328.2999 23545.996 23545.996 251.98039 251.98039 35000 -8386.791 -8386.791 -8476.0298 -8476.0298 345.36337 345.36337 23573.872 23573.872 -1734.796 -1734.796 Loop time of 52.3836 on 1 procs for 1000 steps with 2000 atoms Performance: 1.649 ns/day, 14.551 hours/ns, 19.090 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.238 | 52.238 | 52.238 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045916 | 0.045916 | 0.045916 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089262 | 0.089262 | 0.089262 | 0.0 | 0.17 Other | | 0.01079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244170.0 ave 244170 max 244170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244170 Ave neighs/atom = 122.08500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.585578803805, Press = 0.696669186597765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8386.791 -8386.791 -8476.0298 -8476.0298 345.36337 345.36337 23573.872 23573.872 -1734.796 -1734.796 36000 -8393.1721 -8393.1721 -8476.994 -8476.994 324.39948 324.39948 23588.996 23588.996 -3169.5679 -3169.5679 Loop time of 51.7117 on 1 procs for 1000 steps with 2000 atoms Performance: 1.671 ns/day, 14.364 hours/ns, 19.338 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.584 | 51.584 | 51.584 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026828 | 0.026828 | 0.026828 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.089628 | 0.089628 | 0.089628 | 0.0 | 0.17 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243706.0 ave 243706 max 243706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243706 Ave neighs/atom = 121.85300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.661755837705, Press = 2.83571017339755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8393.1721 -8393.1721 -8476.994 -8476.994 324.39948 324.39948 23588.996 23588.996 -3169.5679 -3169.5679 37000 -8390.0705 -8390.0705 -8475.935 -8475.935 332.3044 332.3044 23538.023 23538.023 1090.5884 1090.5884 Loop time of 50.2144 on 1 procs for 1000 steps with 2000 atoms Performance: 1.721 ns/day, 13.948 hours/ns, 19.915 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.08 | 50.08 | 50.08 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035635 | 0.035635 | 0.035635 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088487 | 0.088487 | 0.088487 | 0.0 | 0.18 Other | | 0.01074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243666.0 ave 243666 max 243666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243666 Ave neighs/atom = 121.83300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.613298747375, Press = 5.7869910109706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8390.0705 -8390.0705 -8475.935 -8475.935 332.3044 332.3044 23538.023 23538.023 1090.5884 1090.5884 38000 -8390.8963 -8390.8963 -8477.072 -8477.072 333.50904 333.50904 23532.963 23532.963 1295.2666 1295.2666 Loop time of 54.5341 on 1 procs for 1000 steps with 2000 atoms Performance: 1.584 ns/day, 15.148 hours/ns, 18.337 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.389 | 54.389 | 54.389 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045827 | 0.045827 | 0.045827 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088816 | 0.088816 | 0.088816 | 0.0 | 0.16 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244244.0 ave 244244 max 244244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244244 Ave neighs/atom = 122.12200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.493505361074, Press = 1.94892674210169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8390.8963 -8390.8963 -8477.072 -8477.072 333.50904 333.50904 23532.963 23532.963 1295.2666 1295.2666 39000 -8389.9555 -8389.9555 -8475.5703 -8475.5703 331.33819 331.33819 23542.161 23542.161 638.52042 638.52042 Loop time of 53.1745 on 1 procs for 1000 steps with 2000 atoms Performance: 1.625 ns/day, 14.771 hours/ns, 18.806 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.03 | 53.03 | 53.03 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025587 | 0.025587 | 0.025587 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.20 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154.00 ave 4154 max 4154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244400.0 ave 244400 max 244400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244400 Ave neighs/atom = 122.20000 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.42835663832, Press = 0.304138930109638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8389.9555 -8389.9555 -8475.5703 -8475.5703 331.33819 331.33819 23542.161 23542.161 638.52042 638.52042 40000 -8390.6002 -8390.6002 -8474.9538 -8474.9538 326.45707 326.45707 23556.544 23556.544 -95.882911 -95.882911 Loop time of 51.2562 on 1 procs for 1000 steps with 2000 atoms Performance: 1.686 ns/day, 14.238 hours/ns, 19.510 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.118 | 51.118 | 51.118 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 0.05 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.10174 | 0.10174 | 0.10174 | 0.0 | 0.20 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244348.0 ave 244348 max 244348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244348 Ave neighs/atom = 122.17400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 23549.7315568294 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0