# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850998885929584*${_u_distance} variable latticeconst_converted equal 2.850998885929584*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099888592958 Lattice spacing in x,y,z = 2.851 2.851 2.851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0103559 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Fe Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29 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 23173.4738848457 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*1*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4738848457*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4738848457 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 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 3967.7768 3967.7768 1000 -8391.9972 -8391.9972 -8474.5491 -8474.5491 319.48437 319.48437 23511.379 23511.379 3045.7687 3045.7687 Loop time of 179.761 on 1 procs for 1000 steps with 2000 atoms Performance: 0.481 ns/day, 49.933 hours/ns, 5.563 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.15 | 179.15 | 179.15 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088681 | 0.088681 | 0.088681 | 0.0 | 0.05 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.44886 | 0.44886 | 0.44886 | 0.0 | 0.25 Other | | 0.07272 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8391.9972 -8391.9972 -8474.5491 -8474.5491 319.48437 319.48437 23511.379 23511.379 3045.7687 3045.7687 2000 -8387.4742 -8387.4742 -8475.7578 -8475.7578 341.66662 341.66662 23569.947 23569.947 -1296.9792 -1296.9792 Loop time of 164.544 on 1 procs for 1000 steps with 2000 atoms Performance: 0.525 ns/day, 45.707 hours/ns, 6.077 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.94 | 163.94 | 163.94 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086993 | 0.086993 | 0.086993 | 0.0 | 0.05 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.47699 | 0.47699 | 0.47699 | 0.0 | 0.29 Other | | 0.04242 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122454 ave 122454 max 122454 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244908 ave 244908 max 244908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244908 Ave neighs/atom = 122.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8387.4742 -8387.4742 -8475.7578 -8475.7578 341.66662 341.66662 23569.947 23569.947 -1296.9792 -1296.9792 3000 -8393.0015 -8393.0015 -8477.4786 -8477.4786 326.93497 326.93497 23552.83 23552.83 -296.02991 -296.02991 Loop time of 163.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.529 ns/day, 45.360 hours/ns, 6.124 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.58 | 162.58 | 162.58 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11676 | 0.11676 | 0.11676 | 0.0 | 0.07 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.52748 | 0.52748 | 0.52748 | 0.0 | 0.32 Other | | 0.07301 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121843 ave 121843 max 121843 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243686 ave 243686 max 243686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243686 Ave neighs/atom = 121.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8393.0015 -8393.0015 -8477.4786 -8477.4786 326.93497 326.93497 23552.83 23552.83 -296.02991 -296.02991 4000 -8387.442 -8387.442 -8476.5864 -8476.5864 344.99842 344.99842 23574.779 23574.779 -1725.7972 -1725.7972 Loop time of 162.426 on 1 procs for 1000 steps with 2000 atoms Performance: 0.532 ns/day, 45.118 hours/ns, 6.157 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.9 | 161.9 | 161.9 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12634 | 0.12634 | 0.12634 | 0.0 | 0.08 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32615 | 0.32615 | 0.32615 | 0.0 | 0.20 Other | | 0.07207 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122053 ave 122053 max 122053 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244106 ave 244106 max 244106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244106 Ave neighs/atom = 122.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8387.442 -8387.442 -8476.5864 -8476.5864 344.99842 344.99842 23574.779 23574.779 -1725.7972 -1725.7972 5000 -8392.7723 -8392.7723 -8476.2212 -8476.2212 322.95563 322.95563 23539.05 23539.05 735.75392 735.75392 Loop time of 162.171 on 1 procs for 1000 steps with 2000 atoms Performance: 0.533 ns/day, 45.047 hours/ns, 6.166 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.81 | 161.81 | 161.81 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056102 | 0.056102 | 0.056102 | 0.0 | 0.03 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29672 | 0.29672 | 0.29672 | 0.0 | 0.18 Other | | 0.01194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121891 ave 121891 max 121891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243782 ave 243782 max 243782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243782 Ave neighs/atom = 121.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 328.91752767081, Press = 855.439188302968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8392.7723 -8392.7723 -8476.2212 -8476.2212 322.95563 322.95563 23539.05 23539.05 735.75392 735.75392 6000 -8394.8634 -8394.8634 -8479.3479 -8479.3479 326.96371 326.96371 23508.322 23508.322 2367.5511 2367.5511 Loop time of 153.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.673 hours/ns, 6.509 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.12 | 153.12 | 153.12 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05645 | 0.05645 | 0.05645 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.34461 | 0.34461 | 0.34461 | 0.0 | 0.22 Other | | 0.102 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4157 ave 4157 max 4157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122172 ave 122172 max 122172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244344 ave 244344 max 244344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244344 Ave neighs/atom = 122.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.488776224673, Press = 81.0392586368712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8394.8634 -8394.8634 -8479.3479 -8479.3479 326.96371 326.96371 23508.322 23508.322 2367.5511 2367.5511 7000 -8388.4052 -8388.4052 -8475.6434 -8475.6434 337.62088 337.62088 23514.097 23514.097 3060.4043 3060.4043 Loop time of 151.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.082 hours/ns, 6.601 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.01 | 151.01 | 151.01 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13644 | 0.13644 | 0.13644 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34048 | 0.34048 | 0.34048 | 0.0 | 0.22 Other | | 0.01206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154 ave 4154 max 4154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122473 ave 122473 max 122473 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244946 ave 244946 max 244946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244946 Ave neighs/atom = 122.473 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.408937692743, Press = -6.37640607505828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8388.4052 -8388.4052 -8475.6434 -8475.6434 337.62088 337.62088 23514.097 23514.097 3060.4043 3060.4043 8000 -8392.4757 -8392.4757 -8477.4643 -8477.4643 328.9146 328.9146 23560.764 23560.764 -1213.5019 -1213.5019 Loop time of 148.804 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.334 hours/ns, 6.720 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.39 | 148.39 | 148.39 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11653 | 0.11653 | 0.11653 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25015 | 0.25015 | 0.25015 | 0.0 | 0.17 Other | | 0.05203 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122482 ave 122482 max 122482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244964 ave 244964 max 244964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244964 Ave neighs/atom = 122.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.16817459389, Press = -15.7133053346929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8392.4757 -8392.4757 -8477.4643 -8477.4643 328.9146 328.9146 23560.764 23560.764 -1213.5019 -1213.5019 9000 -8388.7586 -8388.7586 -8473.1897 -8473.1897 326.75724 326.75724 23572.552 23572.552 -1005.5521 -1005.5521 Loop time of 137.757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.627 ns/day, 38.266 hours/ns, 7.259 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.2 | 137.2 | 137.2 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026369 | 0.026369 | 0.026369 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.48615 | 0.48615 | 0.48615 | 0.0 | 0.35 Other | | 0.04694 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122053 ave 122053 max 122053 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244106 ave 244106 max 244106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244106 Ave neighs/atom = 122.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.387058085087, Press = 10.5139487415581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8388.7586 -8388.7586 -8473.1897 -8473.1897 326.75724 326.75724 23572.552 23572.552 -1005.5521 -1005.5521 10000 -8392.2256 -8392.2256 -8474.9276 -8474.9276 320.06521 320.06521 23544.005 23544.005 459.76363 459.76363 Loop time of 137.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.629 ns/day, 38.169 hours/ns, 7.278 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.02 | 137.02 | 137.02 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036439 | 0.036439 | 0.036439 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31971 | 0.31971 | 0.31971 | 0.0 | 0.23 Other | | 0.03198 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4171 ave 4171 max 4171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121997 ave 121997 max 121997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243994 ave 243994 max 243994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243994 Ave neighs/atom = 121.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.797897841385, Press = 15.780059825586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8392.2256 -8392.2256 -8474.9276 -8474.9276 320.06521 320.06521 23544.005 23544.005 459.76363 459.76363 11000 -8385.651 -8385.651 -8474.2004 -8474.2004 342.69531 342.69531 23535.438 23535.438 1822.9351 1822.9351 Loop time of 126.218 on 1 procs for 1000 steps with 2000 atoms Performance: 0.685 ns/day, 35.061 hours/ns, 7.923 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.72 | 125.72 | 125.72 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046199 | 0.046199 | 0.046199 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.4211 | 0.4211 | 0.4211 | 0.0 | 0.33 Other | | 0.032 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4162 ave 4162 max 4162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122161 ave 122161 max 122161 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244322 ave 244322 max 244322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244322 Ave neighs/atom = 122.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.300019638884, Press = 10.0478639517576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8385.651 -8385.651 -8474.2004 -8474.2004 342.69531 342.69531 23535.438 23535.438 1822.9351 1822.9351 12000 -8388.7452 -8388.7452 -8478.4348 -8478.4348 347.10827 347.10827 23523.216 23523.216 1466.0983 1466.0983 Loop time of 114.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.809 hours/ns, 8.733 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.03 | 114.03 | 114.03 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14677 | 0.14677 | 0.14677 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28004 | 0.28004 | 0.28004 | 0.0 | 0.24 Other | | 0.05209 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122220 ave 122220 max 122220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244440 ave 244440 max 244440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244440 Ave neighs/atom = 122.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.265627474952, Press = -1.54117401903085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8388.7452 -8388.7452 -8478.4348 -8478.4348 347.10827 347.10827 23523.216 23523.216 1466.0983 1466.0983 13000 -8391.5194 -8391.5194 -8475.212 -8475.212 323.89881 323.89881 23575.593 23575.593 -1874.6197 -1874.6197 Loop time of 108.366 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.102 hours/ns, 9.228 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.04 | 108.04 | 108.04 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066499 | 0.066499 | 0.066499 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23065 | 0.23065 | 0.23065 | 0.0 | 0.21 Other | | 0.03214 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122382 ave 122382 max 122382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244764 ave 244764 max 244764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244764 Ave neighs/atom = 122.382 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.306462139149, Press = -7.27139305860111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8391.5194 -8391.5194 -8475.212 -8475.212 323.89881 323.89881 23575.593 23575.593 -1874.6197 -1874.6197 14000 -8388.7395 -8388.7395 -8474.392 -8474.392 331.48413 331.48413 23586.493 23586.493 -2356.9691 -2356.9691 Loop time of 106.438 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.566 hours/ns, 9.395 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.12 | 106.12 | 106.12 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085735 | 0.085735 | 0.085735 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22002 | 0.22002 | 0.22002 | 0.0 | 0.21 Other | | 0.01183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121978 ave 121978 max 121978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243956 ave 243956 max 243956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243956 Ave neighs/atom = 121.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.357960832636, Press = 6.39904270751479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8388.7395 -8388.7395 -8474.392 -8474.392 331.48413 331.48413 23586.493 23586.493 -2356.9691 -2356.9691 15000 -8388.0315 -8388.0315 -8475.8338 -8475.8338 339.80371 339.80371 23551.425 23551.425 175.04489 175.04489 Loop time of 105.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.185 hours/ns, 9.518 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.77 | 104.77 | 104.77 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025904 | 0.025904 | 0.025904 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2604 | 0.2604 | 0.2604 | 0.0 | 0.25 Other | | 0.01192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121846 ave 121846 max 121846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243692 ave 243692 max 243692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243692 Ave neighs/atom = 121.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.279115500485, Press = 7.75962999041779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8388.0315 -8388.0315 -8475.8338 -8475.8338 339.80371 339.80371 23551.425 23551.425 175.04489 175.04489 16000 -8389.6489 -8389.6489 -8475.4294 -8475.4294 331.97944 331.97944 23537.132 23537.132 1204.4865 1204.4865 Loop time of 100.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.826 hours/ns, 9.983 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.737 | 99.737 | 99.737 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065922 | 0.065922 | 0.065922 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28054 | 0.28054 | 0.28054 | 0.0 | 0.28 Other | | 0.09196 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122152 ave 122152 max 122152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244304 ave 244304 max 244304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244304 Ave neighs/atom = 122.152 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.043554556937, Press = 7.37055515490207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8389.6489 -8389.6489 -8475.4294 -8475.4294 331.97944 331.97944 23537.132 23537.132 1204.4865 1204.4865 17000 -8387.7417 -8387.7417 -8475.7981 -8475.7981 340.78746 340.78746 23522.29 23522.29 2219.0865 2219.0865 Loop time of 99.5638 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.657 hours/ns, 10.044 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.176 | 99.176 | 99.176 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085933 | 0.085933 | 0.085933 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2699 | 0.2699 | 0.2699 | 0.0 | 0.27 Other | | 0.03216 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122172 ave 122172 max 122172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244344 ave 244344 max 244344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244344 Ave neighs/atom = 122.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.01395685469, Press = 2.47988600391465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8387.7417 -8387.7417 -8475.7981 -8475.7981 340.78746 340.78746 23522.29 23522.29 2219.0865 2219.0865 18000 -8387.9735 -8387.9735 -8476.2447 -8476.2447 341.61882 341.61882 23549.99 23549.99 32.865629 32.865629 Loop time of 100.711 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.975 hours/ns, 9.929 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.45 | 100.45 | 100.45 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045748 | 0.045748 | 0.045748 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.16 Other | | 0.05177 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122330 ave 122330 max 122330 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244660 ave 244660 max 244660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244660 Ave neighs/atom = 122.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.944450405752, Press = -7.93204242978982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8387.9735 -8387.9735 -8476.2447 -8476.2447 341.61882 341.61882 23549.99 23549.99 32.865629 32.865629 19000 -8389.2735 -8389.2735 -8475.531 -8475.531 333.82531 333.82531 23587.698 23587.698 -2751.1308 -2751.1308 Loop time of 100.305 on 1 procs for 1000 steps with 2000 atoms Performance: 0.861 ns/day, 27.863 hours/ns, 9.970 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.02 | 100.02 | 100.02 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065922 | 0.065922 | 0.065922 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21213 | 0.21213 | 0.21213 | 0.0 | 0.21 Other | | 0.01196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122038 ave 122038 max 122038 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244076 ave 244076 max 244076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244076 Ave neighs/atom = 122.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.248646449788, Press = 0.436240710684924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8389.2735 -8389.2735 -8475.531 -8475.531 333.82531 333.82531 23587.698 23587.698 -2751.1308 -2751.1308 20000 -8388.7896 -8388.7896 -8476.2771 -8476.2771 338.58561 338.58561 23575.406 23575.406 -1980.3519 -1980.3519 Loop time of 92.4118 on 1 procs for 1000 steps with 2000 atoms Performance: 0.935 ns/day, 25.670 hours/ns, 10.821 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.105 | 92.105 | 92.105 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065654 | 0.065654 | 0.065654 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16922 | 0.16922 | 0.16922 | 0.0 | 0.18 Other | | 0.07189 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121877 ave 121877 max 121877 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243754 ave 243754 max 243754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243754 Ave neighs/atom = 121.877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.247797163473, Press = 4.21468058126627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8388.7896 -8388.7896 -8476.2771 -8476.2771 338.58561 338.58561 23575.406 23575.406 -1980.3519 -1980.3519 21000 -8391.8292 -8391.8292 -8478.9177 -8478.9177 337.04174 337.04174 23546.276 23546.276 -418.01528 -418.01528 Loop time of 90.3354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.956 ns/day, 25.093 hours/ns, 11.070 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.048 | 90.048 | 90.048 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035507 | 0.035507 | 0.035507 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1999 | 0.1999 | 0.1999 | 0.0 | 0.22 Other | | 0.05181 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121840 ave 121840 max 121840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243680 ave 243680 max 243680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243680 Ave neighs/atom = 121.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.275048093242, Press = 4.79954864413181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8391.8292 -8391.8292 -8478.9177 -8478.9177 337.04174 337.04174 23546.276 23546.276 -418.01528 -418.01528 22000 -8390.5423 -8390.5423 -8475.3354 -8475.3354 328.15812 328.15812 23510.529 23510.529 3071.2643 3071.2643 Loop time of 86.6604 on 1 procs for 1000 steps with 2000 atoms Performance: 0.997 ns/day, 24.072 hours/ns, 11.539 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.353 | 86.353 | 86.353 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14547 | 0.14547 | 0.14547 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13006 | 0.13006 | 0.13006 | 0.0 | 0.15 Other | | 0.03177 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122149 ave 122149 max 122149 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244298 ave 244298 max 244298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244298 Ave neighs/atom = 122.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.063737210397, Press = 3.27425235360001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8390.5423 -8390.5423 -8475.3354 -8475.3354 328.15812 328.15812 23510.529 23510.529 3071.2643 3071.2643 23000 -8392.6674 -8392.6674 -8478.502 -8478.502 332.18894 332.18894 23522.65 23522.65 1471.2443 1471.2443 Loop time of 80.5697 on 1 procs for 1000 steps with 2000 atoms Performance: 1.072 ns/day, 22.380 hours/ns, 12.412 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.282 | 80.282 | 80.282 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065665 | 0.065665 | 0.065665 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.19 Other | | 0.07203 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122389 ave 122389 max 122389 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244778 ave 244778 max 244778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244778 Ave neighs/atom = 122.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.024972405305, Press = -2.67845430693656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8392.6674 -8392.6674 -8478.502 -8478.502 332.18894 332.18894 23522.65 23522.65 1471.2443 1471.2443 24000 -8392.0915 -8392.0915 -8476.342 -8476.342 326.05815 326.05815 23585.533 23585.533 -2801.1335 -2801.1335 Loop time of 79.4825 on 1 procs for 1000 steps with 2000 atoms Performance: 1.087 ns/day, 22.078 hours/ns, 12.581 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.124 | 79.124 | 79.124 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085844 | 0.085844 | 0.085844 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24057 | 0.24057 | 0.24057 | 0.0 | 0.30 Other | | 0.03175 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122305 ave 122305 max 122305 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244610 ave 244610 max 244610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244610 Ave neighs/atom = 122.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.800260202385, Press = -1.50913884369778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8392.0915 -8392.0915 -8476.342 -8476.342 326.05815 326.05815 23585.533 23585.533 -2801.1335 -2801.1335 25000 -8387.3498 -8387.3498 -8476.3946 -8476.3946 344.61249 344.61249 23586.658 23586.658 -2388.3348 -2388.3348 Loop time of 77.4814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.523 hours/ns, 12.906 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.314 | 77.314 | 77.314 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025406 | 0.025406 | 0.025406 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1303 | 0.1303 | 0.1303 | 0.0 | 0.17 Other | | 0.01178 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121736 ave 121736 max 121736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243472 ave 243472 max 243472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243472 Ave neighs/atom = 121.736 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.768464349752, Press = 3.77170272943325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8387.3498 -8387.3498 -8476.3946 -8476.3946 344.61249 344.61249 23586.658 23586.658 -2388.3348 -2388.3348 26000 -8393.2138 -8393.2138 -8477.7045 -8477.7045 326.98806 326.98806 23534.269 23534.269 538.46892 538.46892 Loop time of 71.9956 on 1 procs for 1000 steps with 2000 atoms Performance: 1.200 ns/day, 19.999 hours/ns, 13.890 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.726 | 71.726 | 71.726 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045705 | 0.045705 | 0.045705 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19188 | 0.19188 | 0.19188 | 0.0 | 0.27 Other | | 0.03193 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121698 ave 121698 max 121698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243396 ave 243396 max 243396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243396 Ave neighs/atom = 121.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.77883706264, Press = 4.08297341075317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8393.2138 -8393.2138 -8477.7045 -8477.7045 326.98806 326.98806 23534.269 23534.269 538.46892 538.46892 27000 -8388.8099 -8388.8099 -8475.5172 -8475.5172 335.56611 335.56611 23527.477 23527.477 1917.6302 1917.6302 Loop time of 69.7158 on 1 procs for 1000 steps with 2000 atoms Performance: 1.239 ns/day, 19.365 hours/ns, 14.344 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.338 | 69.338 | 69.338 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095593 | 0.095593 | 0.095593 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27044 | 0.27044 | 0.27044 | 0.0 | 0.39 Other | | 0.01157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122223 ave 122223 max 122223 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244446 ave 244446 max 244446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244446 Ave neighs/atom = 122.223 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.713453212476, Press = 3.35797809698003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8388.8099 -8388.8099 -8475.5172 -8475.5172 335.56611 335.56611 23527.477 23527.477 1917.6302 1917.6302 28000 -8392.8 -8392.8 -8478.8078 -8478.8078 332.85909 332.85909 23495.982 23495.982 3400.3372 3400.3372 Loop time of 76.2397 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.178 hours/ns, 13.117 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.014 | 76.014 | 76.014 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025364 | 0.025364 | 0.025364 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18908 | 0.18908 | 0.18908 | 0.0 | 0.25 Other | | 0.01166 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122257 ave 122257 max 122257 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244514 ave 244514 max 244514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244514 Ave neighs/atom = 122.257 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.580960744838, Press = 0.350568248620587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8392.8 -8392.8 -8478.8078 -8478.8078 332.85909 332.85909 23495.982 23495.982 3400.3372 3400.3372 29000 -8391.6325 -8391.6325 -8475.5128 -8475.5128 324.62559 324.62559 23560.394 23560.394 -621.87588 -621.87588 Loop time of 79.3174 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.033 hours/ns, 12.608 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.132 | 79.132 | 79.132 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025006 | 0.025006 | 0.025006 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.19 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122509 ave 122509 max 122509 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245018 ave 245018 max 245018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245018 Ave neighs/atom = 122.509 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.645524368257, Press = -2.86165179738546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8391.6325 -8391.6325 -8475.5128 -8475.5128 324.62559 324.62559 23560.394 23560.394 -621.87588 -621.87588 30000 -8386.1754 -8386.1754 -8476.0439 -8476.0439 347.80002 347.80002 23595.823 23595.823 -3198.0398 -3198.0398 Loop time of 79.2991 on 1 procs for 1000 steps with 2000 atoms Performance: 1.090 ns/day, 22.028 hours/ns, 12.610 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.073 | 79.073 | 79.073 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045203 | 0.045203 | 0.045203 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.19 Other | | 0.03154 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121973 ave 121973 max 121973 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243946 ave 243946 max 243946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243946 Ave neighs/atom = 121.973 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.74463676899, Press = 2.42359334241276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8386.1754 -8386.1754 -8476.0439 -8476.0439 347.80002 347.80002 23595.823 23595.823 -3198.0398 -3198.0398 31000 -8387.6337 -8387.6337 -8476.0189 -8476.0189 342.05978 342.05978 23570.835 23570.835 -1331.7102 -1331.7102 Loop time of 79.1158 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.977 hours/ns, 12.640 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.809 | 78.809 | 78.809 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045281 | 0.045281 | 0.045281 | 0.0 | 0.06 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22996 | 0.22996 | 0.22996 | 0.0 | 0.29 Other | | 0.0317 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121696 ave 121696 max 121696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243392 ave 243392 max 243392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243392 Ave neighs/atom = 121.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.77264522445, Press = 2.96390607737072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8387.6337 -8387.6337 -8476.0189 -8476.0189 342.05978 342.05978 23570.835 23570.835 -1331.7102 -1331.7102 32000 -8392.0867 -8392.0867 -8478.2152 -8478.2152 333.32646 333.32646 23530.334 23530.334 928.3426 928.3426 Loop time of 79.1802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 21.995 hours/ns, 12.629 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.935 | 78.935 | 78.935 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065217 | 0.065217 | 0.065217 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14881 | 0.14881 | 0.14881 | 0.0 | 0.19 Other | | 0.03162 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121902 ave 121902 max 121902 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243804 ave 243804 max 243804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243804 Ave neighs/atom = 121.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.7786351314, Press = 3.96555949288045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8392.0867 -8392.0867 -8478.2152 -8478.2152 333.32646 333.32646 23530.334 23530.334 928.3426 928.3426 33000 -8389.2139 -8389.2139 -8474.0814 -8474.0814 328.44604 328.44604 23465.903 23465.903 6971.8819 6971.8819 Loop time of 73.3111 on 1 procs for 1000 steps with 2000 atoms Performance: 1.179 ns/day, 20.364 hours/ns, 13.641 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.101 | 73.101 | 73.101 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069056 | 0.069056 | 0.069056 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12965 | 0.12965 | 0.12965 | 0.0 | 0.18 Other | | 0.01159 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122255 ave 122255 max 122255 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244510 ave 244510 max 244510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244510 Ave neighs/atom = 122.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.709238983146, Press = 0.386174928292624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8389.2139 -8389.2139 -8474.0814 -8474.0814 328.44604 328.44604 23465.903 23465.903 6971.8819 6971.8819 34000 -8394.6477 -8394.6477 -8477.2785 -8477.2785 319.78983 319.78983 23536.332 23536.332 475.69111 475.69111 Loop time of 71.9863 on 1 procs for 1000 steps with 2000 atoms Performance: 1.200 ns/day, 19.996 hours/ns, 13.892 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.821 | 71.821 | 71.821 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044971 | 0.044971 | 0.044971 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088416 | 0.088416 | 0.088416 | 0.0 | 0.12 Other | | 0.03157 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122662 ave 122662 max 122662 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245324 ave 245324 max 245324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245324 Ave neighs/atom = 122.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.695754153856, Press = -0.36022689944352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8394.6477 -8394.6477 -8477.2785 -8477.2785 319.78983 319.78983 23536.332 23536.332 475.69111 475.69111 35000 -8388.3572 -8388.3572 -8475.0847 -8475.0847 335.64442 335.64442 23574.412 23574.412 -1541.9118 -1541.9118 Loop time of 64.3904 on 1 procs for 1000 steps with 2000 atoms Performance: 1.342 ns/day, 17.886 hours/ns, 15.530 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.231 | 64.231 | 64.231 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025475 | 0.025475 | 0.025475 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.19 Other | | 0.01157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122245 ave 122245 max 122245 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244490 ave 244490 max 244490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244490 Ave neighs/atom = 122.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.667371481447, Press = 1.0554069163591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8388.3572 -8388.3572 -8475.0847 -8475.0847 335.64442 335.64442 23574.412 23574.412 -1541.9118 -1541.9118 36000 -8392.0634 -8392.0634 -8477.7356 -8477.7356 331.55998 331.55998 23557.762 23557.762 -1066.2385 -1066.2385 Loop time of 68.3064 on 1 procs for 1000 steps with 2000 atoms Performance: 1.265 ns/day, 18.974 hours/ns, 14.640 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.1 | 68.1 | 68.1 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045452 | 0.045452 | 0.045452 | 0.0 | 0.07 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.22 Other | | 0.01165 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121979 ave 121979 max 121979 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243958 ave 243958 max 243958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243958 Ave neighs/atom = 121.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.721834616617, Press = 3.33245945066993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8392.0634 -8392.0634 -8477.7356 -8477.7356 331.55998 331.55998 23557.762 23557.762 -1066.2385 -1066.2385 37000 -8391.4214 -8391.4214 -8478.0817 -8478.0817 335.38433 335.38433 23516.325 23516.325 1918.9765 1918.9765 Loop time of 71.3074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.212 ns/day, 19.808 hours/ns, 14.024 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.977 | 70.977 | 70.977 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045362 | 0.045362 | 0.045362 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27314 | 0.27314 | 0.27314 | 0.0 | 0.38 Other | | 0.01163 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122057 ave 122057 max 122057 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244114 ave 244114 max 244114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244114 Ave neighs/atom = 122.057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.768140833597, Press = 3.33183673222892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8391.4214 -8391.4214 -8478.0817 -8478.0817 335.38433 335.38433 23516.325 23516.325 1918.9765 1918.9765 38000 -8388.9389 -8388.9389 -8477.4403 -8477.4403 342.50966 342.50966 23494.383 23494.383 3974.7695 3974.7695 Loop time of 72.7069 on 1 procs for 1000 steps with 2000 atoms Performance: 1.188 ns/day, 20.196 hours/ns, 13.754 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.482 | 72.482 | 72.482 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065118 | 0.065118 | 0.065118 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1486 | 0.1486 | 0.1486 | 0.0 | 0.20 Other | | 0.01149 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122352 ave 122352 max 122352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244704 ave 244704 max 244704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244704 Ave neighs/atom = 122.352 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.709842407749, Press = 0.0284562692643462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8388.9389 -8388.9389 -8477.4403 -8477.4403 342.50966 342.50966 23494.383 23494.383 3974.7695 3974.7695 39000 -8391.6257 -8391.6257 -8475.5921 -8475.5921 324.95838 324.95838 23563.666 23563.666 -796.38923 -796.38923 Loop time of 68.9351 on 1 procs for 1000 steps with 2000 atoms Performance: 1.253 ns/day, 19.149 hours/ns, 14.506 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.743 | 68.743 | 68.743 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045453 | 0.045453 | 0.045453 | 0.0 | 0.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13467 | 0.13467 | 0.13467 | 0.0 | 0.20 Other | | 0.01153 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122565 ave 122565 max 122565 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245130 ave 245130 max 245130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245130 Ave neighs/atom = 122.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.67150440742, Press = -0.840425196367925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8391.6257 -8391.6257 -8475.5921 -8475.5921 324.95838 324.95838 23563.666 23563.666 -796.38923 -796.38923 40000 -8388.1746 -8388.1746 -8475.2416 -8475.2416 336.95826 336.95826 23580.069 23580.069 -2063.3072 -2063.3072 Loop time of 71.2054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.213 ns/day, 19.779 hours/ns, 14.044 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.039 | 71.039 | 71.039 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025309 | 0.025309 | 0.025309 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1295 | 0.1295 | 0.1295 | 0.0 | 0.18 Other | | 0.01159 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121872 ave 121872 max 121872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243744 ave 243744 max 243744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243744 Ave neighs/atom = 121.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.603500047364, Press = 0.873904598618947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8388.1746 -8388.1746 -8475.2416 -8475.2416 336.95826 336.95826 23580.069 23580.069 -2063.3072 -2063.3072 41000 -8390.1303 -8390.1303 -8475.8295 -8475.8295 331.66485 331.66485 23563.083 23563.083 -792.42522 -792.42522 Loop time of 73.0376 on 1 procs for 1000 steps with 2000 atoms Performance: 1.183 ns/day, 20.288 hours/ns, 13.692 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.771 | 72.771 | 72.771 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04551 | 0.04551 | 0.04551 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16918 | 0.16918 | 0.16918 | 0.0 | 0.23 Other | | 0.05161 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4161 ave 4161 max 4161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121848 ave 121848 max 121848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243696 ave 243696 max 243696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243696 Ave neighs/atom = 121.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.623405021656, Press = 2.85992534560052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8390.1303 -8390.1303 -8475.8295 -8475.8295 331.66485 331.66485 23563.083 23563.083 -792.42522 -792.42522 42000 -8389.7567 -8389.7567 -8475.8719 -8475.8719 333.27495 333.27495 23562.299 23562.299 -964.40782 -964.40782 Loop time of 62.0351 on 1 procs for 1000 steps with 2000 atoms Performance: 1.393 ns/day, 17.232 hours/ns, 16.120 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.83 | 61.83 | 61.83 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045168 | 0.045168 | 0.045168 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12833 | 0.12833 | 0.12833 | 0.0 | 0.21 Other | | 0.0315 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121943 ave 121943 max 121943 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243886 ave 243886 max 243886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243886 Ave neighs/atom = 121.943 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.739822042694, Press = 3.04906136923729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8389.7567 -8389.7567 -8475.8719 -8475.8719 333.27495 333.27495 23562.299 23562.299 -964.40782 -964.40782 43000 -8389.4647 -8389.4647 -8476.945 -8476.945 338.55787 338.55787 23543.578 23543.578 325.12386 325.12386 Loop time of 57.8247 on 1 procs for 1000 steps with 2000 atoms Performance: 1.494 ns/day, 16.062 hours/ns, 17.294 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.663 | 57.663 | 57.663 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024895 | 0.024895 | 0.024895 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12534 | 0.12534 | 0.12534 | 0.0 | 0.22 Other | | 0.01163 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121900 ave 121900 max 121900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243800 ave 243800 max 243800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243800 Ave neighs/atom = 121.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.741801870136, Press = 3.75502388857899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8389.4647 -8389.4647 -8476.945 -8476.945 338.55787 338.55787 23543.578 23543.578 325.12386 325.12386 44000 -8394.4389 -8394.4389 -8477.2306 -8477.2306 320.41226 320.41226 23468.212 23468.212 5809.7924 5809.7924 Loop time of 60.7749 on 1 procs for 1000 steps with 2000 atoms Performance: 1.422 ns/day, 16.882 hours/ns, 16.454 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.589 | 60.589 | 60.589 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025226 | 0.025226 | 0.025226 | 0.0 | 0.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14867 | 0.14867 | 0.14867 | 0.0 | 0.24 Other | | 0.01146 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122120 ave 122120 max 122120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244240 ave 244240 max 244240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244240 Ave neighs/atom = 122.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.735007161833, Press = 1.92980795956699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8394.4389 -8394.4389 -8477.2306 -8477.2306 320.41226 320.41226 23468.212 23468.212 5809.7924 5809.7924 45000 -8387.6011 -8387.6011 -8476.6123 -8476.6123 344.48245 344.48245 23546.599 23546.599 265.8329 265.8329 Loop time of 61.2388 on 1 procs for 1000 steps with 2000 atoms Performance: 1.411 ns/day, 17.011 hours/ns, 16.330 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.093 | 61.093 | 61.093 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025217 | 0.025217 | 0.025217 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10904 | 0.10904 | 0.10904 | 0.0 | 0.18 Other | | 0.01145 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4163 ave 4163 max 4163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122736 ave 122736 max 122736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245472 ave 245472 max 245472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245472 Ave neighs/atom = 122.736 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.667467239368, Press = -0.40396011017709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8387.6011 -8387.6011 -8476.6123 -8476.6123 344.48245 344.48245 23546.599 23546.599 265.8329 265.8329 46000 -8393.7472 -8393.7472 -8476.6713 -8476.6713 320.92516 320.92516 23566.465 23566.465 -1447.2753 -1447.2753 Loop time of 89.7959 on 1 procs for 1000 steps with 2000 atoms Performance: 0.962 ns/day, 24.943 hours/ns, 11.136 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.391 | 89.391 | 89.391 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1172 | 0.1172 | 0.1172 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25629 | 0.25629 | 0.25629 | 0.0 | 0.29 Other | | 0.03163 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122095 ave 122095 max 122095 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244190 ave 244190 max 244190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244190 Ave neighs/atom = 122.095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.643585926658, Press = 0.377026138481551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8393.7472 -8393.7472 -8476.6713 -8476.6713 320.92516 320.92516 23566.465 23566.465 -1447.2753 -1447.2753 47000 -8387.5446 -8387.5446 -8473.7984 -8473.7984 333.81142 333.81142 23589.556 23589.556 -2176.099 -2176.099 Loop time of 90.1045 on 1 procs for 1000 steps with 2000 atoms Performance: 0.959 ns/day, 25.029 hours/ns, 11.098 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.777 | 89.777 | 89.777 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085056 | 0.085056 | 0.085056 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23065 | 0.23065 | 0.23065 | 0.0 | 0.26 Other | | 0.01219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121920 ave 121920 max 121920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243840 ave 243840 max 243840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243840 Ave neighs/atom = 121.92 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.626990880643, Press = 1.67813451703071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8387.5446 -8387.5446 -8473.7984 -8473.7984 333.81142 333.81142 23589.556 23589.556 -2176.099 -2176.099 48000 -8392.0262 -8392.0262 -8479.7576 -8479.7576 339.52947 339.52947 23550.145 23550.145 -925.56668 -925.56668 Loop time of 89.8602 on 1 procs for 1000 steps with 2000 atoms Performance: 0.961 ns/day, 24.961 hours/ns, 11.128 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.673 | 89.673 | 89.673 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045146 | 0.045146 | 0.045146 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13063 | 0.13063 | 0.13063 | 0.0 | 0.15 Other | | 0.01152 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121736 ave 121736 max 121736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243472 ave 243472 max 243472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243472 Ave neighs/atom = 121.736 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.636860073163, Press = 2.91175042601379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8392.0262 -8392.0262 -8479.7576 -8479.7576 339.52947 339.52947 23550.145 23550.145 -925.56668 -925.56668 49000 -8391.8596 -8391.8596 -8476.1841 -8476.1841 326.34468 326.34468 23530.915 23530.915 1319.7599 1319.7599 Loop time of 91.0853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.949 ns/day, 25.301 hours/ns, 10.979 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.783 | 90.783 | 90.783 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18217 | 0.18217 | 0.18217 | 0.0 | 0.20 Other | | 0.01157 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122111 ave 122111 max 122111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244222 ave 244222 max 244222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244222 Ave neighs/atom = 122.111 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.670277836297, Press = 2.42031604585792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8391.8596 -8391.8596 -8476.1841 -8476.1841 326.34468 326.34468 23530.915 23530.915 1319.7599 1319.7599 50000 -8389.5852 -8389.5852 -8476.7655 -8476.7655 337.39665 337.39665 23536.7 23536.7 713.43933 713.43933 Loop time of 81.5329 on 1 procs for 1000 steps with 2000 atoms Performance: 1.060 ns/day, 22.648 hours/ns, 12.265 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.306 | 81.306 | 81.306 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025007 | 0.025007 | 0.025007 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19012 | 0.19012 | 0.19012 | 0.0 | 0.23 Other | | 0.01144 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4159 ave 4159 max 4159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122229 ave 122229 max 122229 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244458 ave 244458 max 244458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244458 Ave neighs/atom = 122.229 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.637071798448, Press = 1.43405945455687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8389.5852 -8389.5852 -8476.7655 -8476.7655 337.39665 337.39665 23536.7 23536.7 713.43933 713.43933 51000 -8394.1612 -8394.1612 -8479.8036 -8479.8036 331.44459 331.44459 23557.782 23557.782 -1462.2496 -1462.2496 Loop time of 75.0812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.151 ns/day, 20.856 hours/ns, 13.319 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.854 | 74.854 | 74.854 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064783 | 0.064783 | 0.064783 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.20 Other | | 0.01152 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122282 ave 122282 max 122282 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244564 ave 244564 max 244564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244564 Ave neighs/atom = 122.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.633575488528, Press = 0.800632631821017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8394.1612 -8394.1612 -8479.8036 -8479.8036 331.44459 331.44459 23557.782 23557.782 -1462.2496 -1462.2496 52000 -8389.7123 -8389.7123 -8476.4974 -8476.4974 335.86728 335.86728 23560.619 23560.619 -1082.6812 -1082.6812 Loop time of 71.335 on 1 procs for 1000 steps with 2000 atoms Performance: 1.211 ns/day, 19.815 hours/ns, 14.018 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.108 | 71.108 | 71.108 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084599 | 0.084599 | 0.084599 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13103 | 0.13103 | 0.13103 | 0.0 | 0.18 Other | | 0.01154 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121971 ave 121971 max 121971 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243942 ave 243942 max 243942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243942 Ave neighs/atom = 121.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.595611376243, Press = 1.48056042136588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8389.7123 -8389.7123 -8476.4974 -8476.4974 335.86728 335.86728 23560.619 23560.619 -1082.6812 -1082.6812 53000 -8389.4286 -8389.4286 -8476.9365 -8476.9365 338.66444 338.66444 23560.557 23560.557 -880.3783 -880.3783 Loop time of 82.6236 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.951 hours/ns, 12.103 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.36 | 82.36 | 82.36 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024933 | 0.024933 | 0.024933 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20767 | 0.20767 | 0.20767 | 0.0 | 0.25 Other | | 0.03138 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122062 ave 122062 max 122062 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244124 ave 244124 max 244124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244124 Ave neighs/atom = 122.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.565356958981, Press = 1.80347239079148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8389.4286 -8389.4286 -8476.9365 -8476.9365 338.66444 338.66444 23560.557 23560.557 -880.3783 -880.3783 54000 -8390.6283 -8390.6283 -8478.8979 -8478.8979 341.61245 341.61245 23539.935 23539.935 21.182415 21.182415 Loop time of 91.9427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.940 ns/day, 25.540 hours/ns, 10.876 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.74 | 91.74 | 91.74 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025163 | 0.025163 | 0.025163 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.1469 | 0.1469 | 0.1469 | 0.0 | 0.16 Other | | 0.0305 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122047 ave 122047 max 122047 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244094 ave 244094 max 244094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244094 Ave neighs/atom = 122.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.60669069239, Press = 1.1264337160762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8390.6283 -8390.6283 -8478.8979 -8478.8979 341.61245 341.61245 23539.935 23539.935 21.182415 21.182415 55000 -8386.2916 -8386.2916 -8475.9449 -8475.9449 346.96758 346.96758 23560.474 23560.474 -497.91338 -497.91338 Loop time of 92.3382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.936 ns/day, 25.649 hours/ns, 10.830 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.095 | 92.095 | 92.095 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025002 | 0.025002 | 0.025002 | 0.0 | 0.03 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20687 | 0.20687 | 0.20687 | 0.0 | 0.22 Other | | 0.01158 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122184 ave 122184 max 122184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244368 ave 244368 max 244368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244368 Ave neighs/atom = 122.184 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.660821302079, Press = -0.187654490282998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8386.2916 -8386.2916 -8475.9449 -8475.9449 346.96758 346.96758 23560.474 23560.474 -497.91338 -497.91338 56000 -8388.8918 -8388.8918 -8475.0191 -8475.0191 333.32181 333.32181 23593.525 23593.525 -2947.8188 -2947.8188 Loop time of 81.8993 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.750 hours/ns, 12.210 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.577 | 81.577 | 81.577 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025011 | 0.025011 | 0.025011 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24488 | 0.24488 | 0.24488 | 0.0 | 0.30 Other | | 0.05199 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122028 ave 122028 max 122028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244056 ave 244056 max 244056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244056 Ave neighs/atom = 122.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.675414042039, Press = 0.243927000960253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8388.8918 -8388.8918 -8475.0191 -8475.0191 333.32181 333.32181 23593.525 23593.525 -2947.8188 -2947.8188 57000 -8390.7249 -8390.7249 -8476.1277 -8476.1277 330.51773 330.51773 23580.714 23580.714 -2315.9162 -2315.9162 Loop time of 79.9692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.080 ns/day, 22.214 hours/ns, 12.505 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.744 | 79.744 | 79.744 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035028 | 0.035028 | 0.035028 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1788 | 0.1788 | 0.1788 | 0.0 | 0.22 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121722 ave 121722 max 121722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243444 ave 243444 max 243444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243444 Ave neighs/atom = 121.722 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.667887728569, Press = 2.37032533609193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8390.7249 -8390.7249 -8476.1277 -8476.1277 330.51773 330.51773 23580.714 23580.714 -2315.9162 -2315.9162 58000 -8386.8268 -8386.8268 -8475.7902 -8475.7902 344.29755 344.29755 23545.503 23545.503 680.07043 680.07043 Loop time of 78.9249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.095 ns/day, 21.924 hours/ns, 12.670 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.681 | 78.681 | 78.681 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024798 | 0.024798 | 0.024798 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18742 | 0.18742 | 0.18742 | 0.0 | 0.24 Other | | 0.03142 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121911 ave 121911 max 121911 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243822 ave 243822 max 243822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243822 Ave neighs/atom = 121.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.681149326528, Press = 1.69722154300548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8386.8268 -8386.8268 -8475.7902 -8475.7902 344.29755 344.29755 23545.503 23545.503 680.07043 680.07043 59000 -8391.0135 -8391.0135 -8476.2282 -8476.2282 329.7895 329.7895 23537.696 23537.696 954.94052 954.94052 Loop time of 78.7712 on 1 procs for 1000 steps with 2000 atoms Performance: 1.097 ns/day, 21.881 hours/ns, 12.695 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.587 | 78.587 | 78.587 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024946 | 0.024946 | 0.024946 | 0.0 | 0.03 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.19 Other | | 0.01146 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152 ave 4152 max 4152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122050 ave 122050 max 122050 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244100 ave 244100 max 244100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244100 Ave neighs/atom = 122.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.682140270739, Press = 1.25006437401082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8391.0135 -8391.0135 -8476.2282 -8476.2282 329.7895 329.7895 23537.696 23537.696 954.94052 954.94052 60000 -8387.9419 -8387.9419 -8473.5873 -8473.5873 331.45655 331.45655 23552.743 23552.743 406.99011 406.99011 Loop time of 75.574 on 1 procs for 1000 steps with 2000 atoms Performance: 1.143 ns/day, 20.993 hours/ns, 13.232 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.339 | 75.339 | 75.339 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045044 | 0.045044 | 0.045044 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1585 | 0.1585 | 0.1585 | 0.0 | 0.21 Other | | 0.03149 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122222 ave 122222 max 122222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244444 ave 244444 max 244444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244444 Ave neighs/atom = 122.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.719130370061, Press = 1.02620884178835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8387.9419 -8387.9419 -8473.5873 -8473.5873 331.45655 331.45655 23552.743 23552.743 406.99011 406.99011 61000 -8394.5005 -8394.5005 -8478.7788 -8478.7788 326.16572 326.16572 23552.502 23552.502 -964.55845 -964.55845 Loop time of 67.8203 on 1 procs for 1000 steps with 2000 atoms Performance: 1.274 ns/day, 18.839 hours/ns, 14.745 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.615 | 67.615 | 67.615 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044958 | 0.044958 | 0.044958 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.22 Other | | 0.01144 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122037 ave 122037 max 122037 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244074 ave 244074 max 244074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244074 Ave neighs/atom = 122.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.692074674668, Press = 1.08840004517083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8394.5005 -8394.5005 -8478.7788 -8478.7788 326.16572 326.16572 23552.502 23552.502 -964.55845 -964.55845 62000 -8387.7138 -8387.7138 -8474.5015 -8474.5015 335.87735 335.87735 23559.914 23559.914 -352.23025 -352.23025 Loop time of 62.7188 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.422 hours/ns, 15.944 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.524 | 62.524 | 62.524 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064745 | 0.064745 | 0.064745 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11857 | 0.11857 | 0.11857 | 0.0 | 0.19 Other | | 0.01139 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121927 ave 121927 max 121927 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243854 ave 243854 max 243854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243854 Ave neighs/atom = 121.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.686524553458, Press = 0.706715473330869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8387.7138 -8387.7138 -8474.5015 -8474.5015 335.87735 335.87735 23559.914 23559.914 -352.23025 -352.23025 63000 -8391.3717 -8391.3717 -8477.7371 -8477.7371 334.24292 334.24292 23548.929 23548.929 -348.51414 -348.51414 Loop time of 59.0477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.463 ns/day, 16.402 hours/ns, 16.935 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.861 | 58.861 | 58.861 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044611 | 0.044611 | 0.044611 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13066 | 0.13066 | 0.13066 | 0.0 | 0.22 Other | | 0.01124 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122025 ave 122025 max 122025 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244050 ave 244050 max 244050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244050 Ave neighs/atom = 122.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.696462560119, Press = 1.88755486253865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8391.3717 -8391.3717 -8477.7371 -8477.7371 334.24292 334.24292 23548.929 23548.929 -348.51414 -348.51414 64000 -8388.2459 -8388.2459 -8477.4068 -8477.4068 345.06165 345.06165 23526.366 23526.366 1488.6803 1488.6803 Loop time of 56.3493 on 1 procs for 1000 steps with 2000 atoms Performance: 1.533 ns/day, 15.653 hours/ns, 17.746 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.153 | 56.153 | 56.153 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025074 | 0.025074 | 0.025074 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15972 | 0.15972 | 0.15972 | 0.0 | 0.28 Other | | 0.01147 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4162 ave 4162 max 4162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121993 ave 121993 max 121993 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243986 ave 243986 max 243986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243986 Ave neighs/atom = 121.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.69560132965, Press = 1.28907677834738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8388.2459 -8388.2459 -8477.4068 -8477.4068 345.06165 345.06165 23526.366 23526.366 1488.6803 1488.6803 65000 -8392.5896 -8392.5896 -8478.4743 -8478.4743 332.38256 332.38256 23527.506 23527.506 1146.2348 1146.2348 Loop time of 56.9068 on 1 procs for 1000 steps with 2000 atoms Performance: 1.518 ns/day, 15.807 hours/ns, 17.573 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.721 | 56.721 | 56.721 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025988 | 0.025988 | 0.025988 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14867 | 0.14867 | 0.14867 | 0.0 | 0.26 Other | | 0.01138 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148 ave 4148 max 4148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122294 ave 122294 max 122294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244588 ave 244588 max 244588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244588 Ave neighs/atom = 122.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.695722311977, Press = 0.68428891467175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8392.5896 -8392.5896 -8478.4743 -8478.4743 332.38256 332.38256 23527.506 23527.506 1146.2348 1146.2348 66000 -8385.1421 -8385.1421 -8474.0222 -8474.0222 343.9752 343.9752 23561.296 23561.296 -315.51823 -315.51823 Loop time of 60.5052 on 1 procs for 1000 steps with 2000 atoms Performance: 1.428 ns/day, 16.807 hours/ns, 16.527 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.26 | 60.26 | 60.26 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044621 | 0.044621 | 0.044621 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16968 | 0.16968 | 0.16968 | 0.0 | 0.28 Other | | 0.03133 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122326 ave 122326 max 122326 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244652 ave 244652 max 244652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244652 Ave neighs/atom = 122.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.723923135822, Press = 0.418728357249442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8385.1421 -8385.1421 -8474.0222 -8474.0222 343.9752 343.9752 23561.296 23561.296 -315.51823 -315.51823 67000 -8390.34 -8390.34 -8479.0556 -8479.0556 343.33852 343.33852 23577.09 23577.09 -2945.4032 -2945.4032 Loop time of 53.973 on 1 procs for 1000 steps with 2000 atoms Performance: 1.601 ns/day, 14.993 hours/ns, 18.528 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.828 | 53.828 | 53.828 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044881 | 0.044881 | 0.044881 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08903 | 0.08903 | 0.08903 | 0.0 | 0.16 Other | | 0.0115 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4160 ave 4160 max 4160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122045 ave 122045 max 122045 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244090 ave 244090 max 244090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244090 Ave neighs/atom = 122.045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.743415420672, Press = 0.57910345757863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8390.34 -8390.34 -8479.0556 -8479.0556 343.33852 343.33852 23577.09 23577.09 -2945.4032 -2945.4032 68000 -8391.7056 -8391.7056 -8478.1552 -8478.1552 334.56888 334.56888 23567.827 23567.827 -1743.7304 -1743.7304 Loop time of 60.9878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.417 ns/day, 16.941 hours/ns, 16.397 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.842 | 60.842 | 60.842 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024904 | 0.024904 | 0.024904 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10929 | 0.10929 | 0.10929 | 0.0 | 0.18 Other | | 0.01132 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121962 ave 121962 max 121962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243924 ave 243924 max 243924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243924 Ave neighs/atom = 121.962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.733710361878, Press = 1.7447416916594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8391.7056 -8391.7056 -8478.1552 -8478.1552 334.56888 334.56888 23567.827 23567.827 -1743.7304 -1743.7304 69000 -8389.9876 -8389.9876 -8475.5972 -8475.5972 331.31783 331.31783 23524.67 23524.67 2213.2074 2213.2074 Loop time of 57.4041 on 1 procs for 1000 steps with 2000 atoms Performance: 1.505 ns/day, 15.946 hours/ns, 17.420 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.241 | 57.241 | 57.241 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044371 | 0.044371 | 0.044371 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10788 | 0.10788 | 0.10788 | 0.0 | 0.19 Other | | 0.01126 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121958 ave 121958 max 121958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243916 ave 243916 max 243916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243916 Ave neighs/atom = 121.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.704659192717, Press = 1.69444898213642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8389.9876 -8389.9876 -8475.5972 -8475.5972 331.31783 331.31783 23524.67 23524.67 2213.2074 2213.2074 70000 -8392.31 -8392.31 -8478.1395 -8478.1395 332.16883 332.16883 23504.701 23504.701 2777.5724 2777.5724 Loop time of 54.2824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.592 ns/day, 15.078 hours/ns, 18.422 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.157 | 54.157 | 54.157 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024811 | 0.024811 | 0.024811 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089249 | 0.089249 | 0.089249 | 0.0 | 0.16 Other | | 0.01143 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122284 ave 122284 max 122284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244568 ave 244568 max 244568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244568 Ave neighs/atom = 122.284 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.719829590939, Press = -0.349299812648991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8392.31 -8392.31 -8478.1395 -8478.1395 332.16883 332.16883 23504.701 23504.701 2777.5724 2777.5724 71000 -8390.2541 -8390.2541 -8475.0866 -8475.0866 328.31059 328.31059 23561.391 23561.391 -607.36429 -607.36429 Loop time of 68.2847 on 1 procs for 1000 steps with 2000 atoms Performance: 1.265 ns/day, 18.968 hours/ns, 14.645 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.099 | 68.099 | 68.099 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025252 | 0.025252 | 0.025252 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14923 | 0.14923 | 0.14923 | 0.0 | 0.22 Other | | 0.01159 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4176 ave 4176 max 4176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122516 ave 122516 max 122516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245032 ave 245032 max 245032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245032 Ave neighs/atom = 122.516 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.714791728281, Press = -0.779133908555761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8390.2541 -8390.2541 -8475.0866 -8475.0866 328.31059 328.31059 23561.391 23561.391 -607.36429 -607.36429 72000 -8389.7416 -8389.7416 -8476.4729 -8476.4729 335.65924 335.65924 23572.202 23572.202 -1714.5498 -1714.5498 Loop time of 97.7684 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.158 hours/ns, 10.228 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.483 | 97.483 | 97.483 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045682 | 0.045682 | 0.045682 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20836 | 0.20836 | 0.20836 | 0.0 | 0.21 Other | | 0.03179 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121976 ave 121976 max 121976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243952 ave 243952 max 243952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243952 Ave neighs/atom = 121.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.6736133835, Press = 0.821414203796778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8389.7416 -8389.7416 -8476.4729 -8476.4729 335.65924 335.65924 23572.202 23572.202 -1714.5498 -1714.5498 73000 -8393.4884 -8393.4884 -8477.837 -8477.837 326.43768 326.43768 23537.587 23537.587 441.44188 441.44188 Loop time of 117.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.737 ns/day, 32.559 hours/ns, 8.532 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.75 | 116.75 | 116.75 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10553 | 0.10553 | 0.10553 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32695 | 0.32695 | 0.32695 | 0.0 | 0.28 Other | | 0.03162 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121978 ave 121978 max 121978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243956 ave 243956 max 243956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243956 Ave neighs/atom = 121.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.672422070165, Press = 1.27983669761997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8393.4884 -8393.4884 -8477.837 -8477.837 326.43768 326.43768 23537.587 23537.587 441.44188 441.44188 74000 -8388.7857 -8388.7857 -8474.543 -8474.543 331.88957 331.88957 23534.092 23534.092 1466.0969 1466.0969 Loop time of 110.499 on 1 procs for 1000 steps with 2000 atoms Performance: 0.782 ns/day, 30.694 hours/ns, 9.050 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.14 | 110.14 | 110.14 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085556 | 0.085556 | 0.085556 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24601 | 0.24601 | 0.24601 | 0.0 | 0.22 Other | | 0.03154 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152 ave 4152 max 4152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122163 ave 122163 max 122163 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244326 ave 244326 max 244326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244326 Ave neighs/atom = 122.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.661699165984, Press = 1.30760062508973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8388.7857 -8388.7857 -8474.543 -8474.543 331.88957 331.88957 23534.092 23534.092 1466.0969 1466.0969 75000 -8391.0731 -8391.0731 -8477.2143 -8477.2143 333.37548 333.37548 23519.949 23519.949 2188.6695 2188.6695 Loop time of 99.6606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.684 hours/ns, 10.034 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.377 | 99.377 | 99.377 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085521 | 0.085521 | 0.085521 | 0.0 | 0.09 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.18692 | 0.18692 | 0.18692 | 0.0 | 0.19 Other | | 0.01153 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152 ave 4152 max 4152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122153 ave 122153 max 122153 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244306 ave 244306 max 244306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244306 Ave neighs/atom = 122.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.667667036828, Press = 0.0694792382748577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8391.0731 -8391.0731 -8477.2143 -8477.2143 333.37548 333.37548 23519.949 23519.949 2188.6695 2188.6695 76000 -8388.1503 -8388.1503 -8474.8611 -8474.8611 335.57955 335.57955 23562.98 23562.98 -372.17388 -372.17388 Loop time of 96.621 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.839 hours/ns, 10.350 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.347 | 96.347 | 96.347 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095426 | 0.095426 | 0.095426 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12641 | 0.12641 | 0.12641 | 0.0 | 0.13 Other | | 0.05199 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122266 ave 122266 max 122266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244532 ave 244532 max 244532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244532 Ave neighs/atom = 122.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.671169236188, Press = -0.713013088976268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8388.1503 -8388.1503 -8474.8611 -8474.8611 335.57955 335.57955 23562.98 23562.98 -372.17388 -372.17388 77000 -8390.458 -8390.458 -8476.8337 -8476.8337 334.28298 334.28298 23594.972 23594.972 -3476.8611 -3476.8611 Loop time of 90.281 on 1 procs for 1000 steps with 2000 atoms Performance: 0.957 ns/day, 25.078 hours/ns, 11.077 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.976 | 89.976 | 89.976 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04588 | 0.04588 | 0.04588 | 0.0 | 0.05 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24728 | 0.24728 | 0.24728 | 0.0 | 0.27 Other | | 0.01152 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121951 ave 121951 max 121951 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243902 ave 243902 max 243902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243902 Ave neighs/atom = 121.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.691584650605, Press = 0.640772489419589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8390.458 -8390.458 -8476.8337 -8476.8337 334.28298 334.28298 23594.972 23594.972 -3476.8611 -3476.8611 78000 -8390.3847 -8390.3847 -8476.203 -8476.203 332.12553 332.12553 23557.222 23557.222 -612.71461 -612.71461 Loop time of 81.5029 on 1 procs for 1000 steps with 2000 atoms Performance: 1.060 ns/day, 22.640 hours/ns, 12.269 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.309 | 81.309 | 81.309 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055576 | 0.055576 | 0.055576 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12696 | 0.12696 | 0.12696 | 0.0 | 0.16 Other | | 0.01145 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121708 ave 121708 max 121708 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243416 ave 243416 max 243416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243416 Ave neighs/atom = 121.708 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.691536763697, Press = 1.45421464464089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8390.3847 -8390.3847 -8476.203 -8476.203 332.12553 332.12553 23557.222 23557.222 -612.71461 -612.71461 79000 -8389.0142 -8389.0142 -8474.9452 -8474.9452 332.56165 332.56165 23547.157 23547.157 674.21937 674.21937 Loop time of 64.8029 on 1 procs for 1000 steps with 2000 atoms Performance: 1.333 ns/day, 18.001 hours/ns, 15.431 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.62 | 64.62 | 64.62 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025052 | 0.025052 | 0.025052 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14652 | 0.14652 | 0.14652 | 0.0 | 0.23 Other | | 0.01142 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122090 ave 122090 max 122090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244180 ave 244180 max 244180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244180 Ave neighs/atom = 122.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.722810719984, Press = 0.831403126407484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8389.0142 -8389.0142 -8474.9452 -8474.9452 332.56165 332.56165 23547.157 23547.157 674.21937 674.21937 80000 -8391.0909 -8391.0909 -8476.6279 -8476.6279 331.03685 331.03685 23536.071 23536.071 954.24856 954.24856 Loop time of 69.3856 on 1 procs for 1000 steps with 2000 atoms Performance: 1.245 ns/day, 19.274 hours/ns, 14.412 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.18 | 69.18 | 69.18 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025213 | 0.025213 | 0.025213 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16935 | 0.16935 | 0.16935 | 0.0 | 0.24 Other | | 0.01147 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122091 ave 122091 max 122091 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244182 ave 244182 max 244182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244182 Ave neighs/atom = 122.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.688984919267, Press = 1.14684231277629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8391.0909 -8391.0909 -8476.6279 -8476.6279 331.03685 331.03685 23536.071 23536.071 954.24856 954.24856 81000 -8392.7979 -8392.7979 -8478.1118 -8478.1118 330.17331 330.17331 23488.797 23488.797 4208.2183 4208.2183 Loop time of 66.1245 on 1 procs for 1000 steps with 2000 atoms Performance: 1.307 ns/day, 18.368 hours/ns, 15.123 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.864 | 65.864 | 65.864 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039266 | 0.039266 | 0.039266 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20932 | 0.20932 | 0.20932 | 0.0 | 0.32 Other | | 0.01158 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122149 ave 122149 max 122149 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244298 ave 244298 max 244298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244298 Ave neighs/atom = 122.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.68728377529, Press = -0.0372129016392225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8392.7979 -8392.7979 -8478.1118 -8478.1118 330.17331 330.17331 23488.797 23488.797 4208.2183 4208.2183 82000 -8386.8031 -8386.8031 -8475.2803 -8475.2803 342.41594 342.41594 23562.368 23562.368 -525.05532 -525.05532 Loop time of 69.3487 on 1 procs for 1000 steps with 2000 atoms Performance: 1.246 ns/day, 19.264 hours/ns, 14.420 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.082 | 69.082 | 69.082 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045393 | 0.045393 | 0.045393 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18993 | 0.18993 | 0.18993 | 0.0 | 0.27 Other | | 0.03181 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122606 ave 122606 max 122606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245212 ave 245212 max 245212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245212 Ave neighs/atom = 122.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.716980812429, Press = -0.773963090703966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8386.8031 -8386.8031 -8475.2803 -8475.2803 342.41594 342.41594 23562.368 23562.368 -525.05532 -525.05532 83000 -8390.8219 -8390.8219 -8476.287 -8476.287 330.75871 330.75871 23579.663 23579.663 -2552.6404 -2552.6404 Loop time of 85.7174 on 1 procs for 1000 steps with 2000 atoms Performance: 1.008 ns/day, 23.810 hours/ns, 11.666 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.4 | 85.4 | 85.4 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057661 | 0.057661 | 0.057661 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24781 | 0.24781 | 0.24781 | 0.0 | 0.29 Other | | 0.01174 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121930 ave 121930 max 121930 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243860 ave 243860 max 243860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243860 Ave neighs/atom = 121.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.730487968652, Press = 0.470539030405165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8390.8219 -8390.8219 -8476.287 -8476.287 330.75871 330.75871 23579.663 23579.663 -2552.6404 -2552.6404 84000 -8386.5996 -8386.5996 -8472.9893 -8472.9893 334.33693 334.33693 23570.885 23570.885 -732.14932 -732.14932 Loop time of 103.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.758 hours/ns, 9.659 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.28 | 103.28 | 103.28 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065414 | 0.065414 | 0.065414 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1555 | 0.1555 | 0.1555 | 0.0 | 0.15 Other | | 0.03147 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121876 ave 121876 max 121876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243752 ave 243752 max 243752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243752 Ave neighs/atom = 121.876 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.772405763939, Press = 1.07234262602146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8386.5996 -8386.5996 -8472.9893 -8472.9893 334.33693 334.33693 23570.885 23570.885 -732.14932 -732.14932 85000 -8391.8204 -8391.8204 -8476.7032 -8476.7032 328.50503 328.50503 23548.8 23548.8 -199.87649 -199.87649 Loop time of 116.028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.745 ns/day, 32.230 hours/ns, 8.619 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.7 | 115.7 | 115.7 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025494 | 0.025494 | 0.025494 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26587 | 0.26587 | 0.26587 | 0.0 | 0.23 Other | | 0.03147 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121934 ave 121934 max 121934 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243868 ave 243868 max 243868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243868 Ave neighs/atom = 121.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.797723583171, Press = 1.25874826229342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8391.8204 -8391.8204 -8476.7032 -8476.7032 328.50503 328.50503 23548.8 23548.8 -199.87649 -199.87649 86000 -8386.8143 -8386.8143 -8476.2273 -8476.2273 346.03754 346.03754 23549.934 23549.934 115.00103 115.00103 Loop time of 105.768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.380 hours/ns, 9.455 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.46 | 105.46 | 105.46 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061765 | 0.061765 | 0.061765 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23445 | 0.23445 | 0.23445 | 0.0 | 0.22 Other | | 0.0114 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122118 ave 122118 max 122118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244236 ave 244236 max 244236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244236 Ave neighs/atom = 122.118 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.829263423844, Press = 1.03081256466559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8386.8143 -8386.8143 -8476.2273 -8476.2273 346.03754 346.03754 23549.934 23549.934 115.00103 115.00103 87000 -8389.3361 -8389.3361 -8475.9869 -8475.9869 335.34755 335.34755 23503.776 23503.776 3662.5771 3662.5771 Loop time of 96.1605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.711 hours/ns, 10.399 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.829 | 95.829 | 95.829 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026487 | 0.026487 | 0.026487 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29294 | 0.29294 | 0.29294 | 0.0 | 0.30 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122123 ave 122123 max 122123 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244246 ave 244246 max 244246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244246 Ave neighs/atom = 122.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.812645321187, Press = 0.216919180693237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8389.3361 -8389.3361 -8475.9869 -8475.9869 335.34755 335.34755 23503.776 23503.776 3662.5771 3662.5771 88000 -8393.6344 -8393.6344 -8478.9652 -8478.9652 330.23895 330.23895 23559.903 23559.903 -1532.1666 -1532.1666 Loop time of 89.6689 on 1 procs for 1000 steps with 2000 atoms Performance: 0.964 ns/day, 24.908 hours/ns, 11.152 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.337 | 89.337 | 89.337 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065239 | 0.065239 | 0.065239 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23497 | 0.23497 | 0.23497 | 0.0 | 0.26 Other | | 0.03149 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122532 ave 122532 max 122532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245064 ave 245064 max 245064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245064 Ave neighs/atom = 122.532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.804874956243, Press = -0.820198916664442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8393.6344 -8393.6344 -8478.9652 -8478.9652 330.23895 330.23895 23559.903 23559.903 -1532.1666 -1532.1666 89000 -8388.9098 -8388.9098 -8476.1994 -8476.1994 337.81952 337.81952 23589.345 23589.345 -2954.2872 -2954.2872 Loop time of 93.3305 on 1 procs for 1000 steps with 2000 atoms Performance: 0.926 ns/day, 25.925 hours/ns, 10.715 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.018 | 93.018 | 93.018 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085661 | 0.085661 | 0.085661 | 0.0 | 0.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19524 | 0.19524 | 0.19524 | 0.0 | 0.21 Other | | 0.03145 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121955 ave 121955 max 121955 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243910 ave 243910 max 243910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243910 Ave neighs/atom = 121.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.770835102245, Press = 0.271863687260609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8388.9098 -8388.9098 -8476.1994 -8476.1994 337.81952 337.81952 23589.345 23589.345 -2954.2872 -2954.2872 90000 -8394.1629 -8394.1629 -8479.0162 -8479.0162 328.39093 328.39093 23567.875 23567.875 -2221.4702 -2221.4702 Loop time of 89.3483 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.819 hours/ns, 11.192 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.134 | 89.134 | 89.134 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065448 | 0.065448 | 0.065448 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13763 | 0.13763 | 0.13763 | 0.0 | 0.15 Other | | 0.01141 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121790 ave 121790 max 121790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243580 ave 243580 max 243580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243580 Ave neighs/atom = 121.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.754243136746, Press = 1.13911241242665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8394.1629 -8394.1629 -8479.0162 -8479.0162 328.39093 328.39093 23567.875 23567.875 -2221.4702 -2221.4702 91000 -8388.6262 -8388.6262 -8475.1806 -8475.1806 334.97451 334.97451 23546.051 23546.051 710.18782 710.18782 Loop time of 83.0776 on 1 procs for 1000 steps with 2000 atoms Performance: 1.040 ns/day, 23.077 hours/ns, 12.037 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.774 | 82.774 | 82.774 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065422 | 0.065422 | 0.065422 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18594 | 0.18594 | 0.18594 | 0.0 | 0.22 Other | | 0.05174 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121983 ave 121983 max 121983 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243966 ave 243966 max 243966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243966 Ave neighs/atom = 121.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.74576453388, Press = 1.2947146551492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8388.6262 -8388.6262 -8475.1806 -8475.1806 334.97451 334.97451 23546.051 23546.051 710.18782 710.18782 92000 -8392.8277 -8392.8277 -8478.6039 -8478.6039 331.96293 331.96293 23512.616 23512.616 1946.6595 1946.6595 Loop time of 71.8561 on 1 procs for 1000 steps with 2000 atoms Performance: 1.202 ns/day, 19.960 hours/ns, 13.917 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.573 | 71.573 | 71.573 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066273 | 0.066273 | 0.066273 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.205 | 0.205 | 0.205 | 0.0 | 0.29 Other | | 0.01156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122121 ave 122121 max 122121 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244242 ave 244242 max 244242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244242 Ave neighs/atom = 122.121 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.731068123097, Press = 0.858679920147905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8392.8277 -8392.8277 -8478.6039 -8478.6039 331.96293 331.96293 23512.616 23512.616 1946.6595 1946.6595 93000 -8389.1853 -8389.1853 -8475.9313 -8475.9313 335.71605 335.71605 23537 23537 1234.1924 1234.1924 Loop time of 64.7411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.335 ns/day, 17.984 hours/ns, 15.446 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.54 | 64.54 | 64.54 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04517 | 0.04517 | 0.04517 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12432 | 0.12432 | 0.12432 | 0.0 | 0.19 Other | | 0.03125 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122347 ave 122347 max 122347 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244694 ave 244694 max 244694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244694 Ave neighs/atom = 122.347 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.711730394555, Press = -0.62039137396313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8389.1853 -8389.1853 -8475.9313 -8475.9313 335.71605 335.71605 23537 23537 1234.1924 1234.1924 94000 -8391.0866 -8391.0866 -8474.043 -8474.043 321.04975 321.04975 23587.741 23587.741 -2458.2643 -2458.2643 Loop time of 68.0558 on 1 procs for 1000 steps with 2000 atoms Performance: 1.270 ns/day, 18.904 hours/ns, 14.694 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.894 | 67.894 | 67.894 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025177 | 0.025177 | 0.025177 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10514 | 0.10514 | 0.10514 | 0.0 | 0.15 Other | | 0.0314 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122237 ave 122237 max 122237 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244474 ave 244474 max 244474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244474 Ave neighs/atom = 122.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.708984946967, Press = 0.0878680574303755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8391.0866 -8391.0866 -8474.043 -8474.043 321.04975 321.04975 23587.741 23587.741 -2458.2643 -2458.2643 95000 -8385.6919 -8385.6919 -8471.5365 -8471.5365 332.22727 332.22727 23585.399 23585.399 -1442.8865 -1442.8865 Loop time of 74.0858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.166 ns/day, 20.579 hours/ns, 13.498 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.844 | 73.844 | 73.844 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06513 | 0.06513 | 0.06513 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14494 | 0.14494 | 0.14494 | 0.0 | 0.20 Other | | 0.0314 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121907 ave 121907 max 121907 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243814 ave 243814 max 243814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243814 Ave neighs/atom = 121.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.744807230533, Press = 1.04804169992783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8385.6919 -8385.6919 -8471.5365 -8471.5365 332.22727 332.22727 23585.399 23585.399 -1442.8865 -1442.8865 96000 -8391.6531 -8391.6531 -8477.9488 -8477.9488 333.97337 333.97337 23550.869 23550.869 -638.26563 -638.26563 Loop time of 72.8385 on 1 procs for 1000 steps with 2000 atoms Performance: 1.186 ns/day, 20.233 hours/ns, 13.729 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.674 | 72.674 | 72.674 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034819 | 0.034819 | 0.034819 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11861 | 0.11861 | 0.11861 | 0.0 | 0.16 Other | | 0.01133 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121843 ave 121843 max 121843 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243686 ave 243686 max 243686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243686 Ave neighs/atom = 121.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.75739589401, Press = 1.23394806548652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8391.6531 -8391.6531 -8477.9488 -8477.9488 333.97337 333.97337 23550.869 23550.869 -638.26563 -638.26563 97000 -8390.6162 -8390.6162 -8476.9553 -8476.9553 334.14115 334.14115 23511.362 23511.362 2640.8809 2640.8809 Loop time of 74.226 on 1 procs for 1000 steps with 2000 atoms Performance: 1.164 ns/day, 20.618 hours/ns, 13.472 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.052 | 74.052 | 74.052 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045008 | 0.045008 | 0.045008 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1175 | 0.1175 | 0.1175 | 0.0 | 0.16 Other | | 0.01133 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4153 ave 4153 max 4153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122083 ave 122083 max 122083 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244166 ave 244166 max 244166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244166 Ave neighs/atom = 122.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.782747700746, Press = 0.75713436534294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8390.6162 -8390.6162 -8476.9553 -8476.9553 334.14115 334.14115 23511.362 23511.362 2640.8809 2640.8809 98000 -8388.9654 -8388.9654 -8474.7831 -8474.7831 332.1232 332.1232 23530.525 23530.525 1606.1355 1606.1355 Loop time of 68.8659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.255 ns/day, 19.129 hours/ns, 14.521 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.564 | 68.564 | 68.564 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10496 | 0.10496 | 0.10496 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16581 | 0.16581 | 0.16581 | 0.0 | 0.24 Other | | 0.03135 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122417 ave 122417 max 122417 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244834 ave 244834 max 244834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244834 Ave neighs/atom = 122.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.777855487242, Press = -0.0738635292796733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8388.9654 -8388.9654 -8474.7831 -8474.7831 332.1232 332.1232 23530.525 23530.525 1606.1355 1606.1355 99000 -8389.0509 -8389.0509 -8475.2144 -8475.2144 333.46154 333.46154 23603.69 23603.69 -3813.455 -3813.455 Loop time of 73.5787 on 1 procs for 1000 steps with 2000 atoms Performance: 1.174 ns/day, 20.439 hours/ns, 13.591 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.368 | 73.368 | 73.368 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025143 | 0.025143 | 0.025143 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15466 | 0.15466 | 0.15466 | 0.0 | 0.21 Other | | 0.03128 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122214 ave 122214 max 122214 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244428 ave 244428 max 244428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244428 Ave neighs/atom = 122.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.786124644818, Press = -0.516229409376784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8389.0509 -8389.0509 -8475.2144 -8475.2144 333.46154 333.46154 23603.69 23603.69 -3813.455 -3813.455 100000 -8392.1809 -8392.1809 -8478.5249 -8478.5249 334.16017 334.16017 23569.965 23569.965 -2321.6817 -2321.6817 Loop time of 79.7479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.152 hours/ns, 12.540 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.495 | 79.495 | 79.495 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085218 | 0.085218 | 0.085218 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15607 | 0.15607 | 0.15607 | 0.0 | 0.20 Other | | 0.01141 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155 ave 4155 max 4155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121656 ave 121656 max 121656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243312 ave 243312 max 243312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243312 Ave neighs/atom = 121.656 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.803404428797, Press = 0.958730803626481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8392.1809 -8392.1809 -8478.5249 -8478.5249 334.16017 334.16017 23569.965 23569.965 -2321.6817 -2321.6817 101000 -8389.1228 -8389.1228 -8478.4293 -8478.4293 345.6254 345.6254 23559.742 23559.742 -1619.6059 -1619.6059 Loop time of 82.6992 on 1 procs for 1000 steps with 2000 atoms Performance: 1.045 ns/day, 22.972 hours/ns, 12.092 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.371 | 82.371 | 82.371 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085291 | 0.085291 | 0.085291 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.211 | 0.211 | 0.211 | 0.0 | 0.26 Other | | 0.03138 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4156 ave 4156 max 4156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121898 ave 121898 max 121898 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243796 ave 243796 max 243796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243796 Ave neighs/atom = 121.898 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.799227816041, Press = 1.32743400640604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8389.1228 -8389.1228 -8478.4293 -8478.4293 345.6254 345.6254 23559.742 23559.742 -1619.6059 -1619.6059 102000 -8386.6799 -8386.6799 -8474.7711 -8474.7711 340.92183 340.92183 23523.678 23523.678 2336.3231 2336.3231 Loop time of 81.2371 on 1 procs for 1000 steps with 2000 atoms Performance: 1.064 ns/day, 22.566 hours/ns, 12.310 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.013 | 81.013 | 81.013 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045466 | 0.045466 | 0.045466 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16719 | 0.16719 | 0.16719 | 0.0 | 0.21 Other | | 0.01158 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121986 ave 121986 max 121986 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243972 ave 243972 max 243972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243972 Ave neighs/atom = 121.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.799551696906, Press = 1.05158757292649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8386.6799 -8386.6799 -8474.7711 -8474.7711 340.92183 340.92183 23523.678 23523.678 2336.3231 2336.3231 103000 -8392.2125 -8392.2125 -8477.89 -8477.89 331.58094 331.58094 23519.01 23519.01 1846.7291 1846.7291 Loop time of 79.5239 on 1 procs for 1000 steps with 2000 atoms Performance: 1.086 ns/day, 22.090 hours/ns, 12.575 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.258 | 79.258 | 79.258 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045171 | 0.045171 | 0.045171 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20761 | 0.20761 | 0.20761 | 0.0 | 0.26 Other | | 0.01323 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152 ave 4152 max 4152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122280 ave 122280 max 122280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244560 ave 244560 max 244560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244560 Ave neighs/atom = 122.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.822554782481, Press = 0.718099404875247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8392.2125 -8392.2125 -8477.89 -8477.89 331.58094 331.58094 23519.01 23519.01 1846.7291 1846.7291 104000 -8388.9337 -8388.9337 -8476.3402 -8476.3402 338.27195 338.27195 23552.02 23552.02 -142.17015 -142.17015 Loop time of 78.0701 on 1 procs for 1000 steps with 2000 atoms Performance: 1.107 ns/day, 21.686 hours/ns, 12.809 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.744 | 77.744 | 77.744 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085094 | 0.085094 | 0.085094 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22929 | 0.22929 | 0.22929 | 0.0 | 0.29 Other | | 0.01153 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122339 ave 122339 max 122339 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244678 ave 244678 max 244678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244678 Ave neighs/atom = 122.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.851990967814, Press = 0.207799120491854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8388.9337 -8388.9337 -8476.3402 -8476.3402 338.27195 338.27195 23552.02 23552.02 -142.17015 -142.17015 105000 -8388.2837 -8388.2837 -8474.5836 -8474.5836 333.98961 333.98961 23584.797 23584.797 -2297.0916 -2297.0916 Loop time of 75.5983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.143 ns/day, 21.000 hours/ns, 13.228 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.355 | 75.355 | 75.355 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025234 | 0.025234 | 0.025234 | 0.0 | 0.03 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20699 | 0.20699 | 0.20699 | 0.0 | 0.27 Other | | 0.01139 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122054 ave 122054 max 122054 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244108 ave 244108 max 244108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244108 Ave neighs/atom = 122.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.85625536894, Press = 0.416561851905188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8388.2837 -8388.2837 -8474.5836 -8474.5836 333.98961 333.98961 23584.797 23584.797 -2297.0916 -2297.0916 106000 -8392.3327 -8392.3327 -8478.8442 -8478.8442 334.8082 334.8082 23576.125 23576.125 -2655.4572 -2655.4572 Loop time of 67.0246 on 1 procs for 1000 steps with 2000 atoms Performance: 1.289 ns/day, 18.618 hours/ns, 14.920 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.822 | 66.822 | 66.822 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045137 | 0.045137 | 0.045137 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14636 | 0.14636 | 0.14636 | 0.0 | 0.22 Other | | 0.01132 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4153 ave 4153 max 4153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121921 ave 121921 max 121921 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243842 ave 243842 max 243842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243842 Ave neighs/atom = 121.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.857344089202, Press = 1.55850288277812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8392.3327 -8392.3327 -8478.8442 -8478.8442 334.8082 334.8082 23576.125 23576.125 -2655.4572 -2655.4572 107000 -8389.9749 -8389.9749 -8476.8516 -8476.8516 336.22187 336.22187 23521.086 23521.086 2052.3609 2052.3609 Loop time of 61.6999 on 1 procs for 1000 steps with 2000 atoms Performance: 1.400 ns/day, 17.139 hours/ns, 16.207 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.476 | 61.476 | 61.476 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024798 | 0.024798 | 0.024798 | 0.0 | 0.04 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.18739 | 0.18739 | 0.18739 | 0.0 | 0.30 Other | | 0.01133 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121817 ave 121817 max 121817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243634 ave 243634 max 243634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243634 Ave neighs/atom = 121.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.847985636311, Press = 1.61482307557894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8389.9749 -8389.9749 -8476.8516 -8476.8516 336.22187 336.22187 23521.086 23521.086 2052.3609 2052.3609 108000 -8391.6493 -8391.6493 -8475.9533 -8475.9533 326.26518 326.26518 23521.999 23521.999 2089.3697 2089.3697 Loop time of 57.4824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.503 ns/day, 15.967 hours/ns, 17.397 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.22 | 57.22 | 57.22 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045083 | 0.045083 | 0.045083 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18648 | 0.18648 | 0.18648 | 0.0 | 0.32 Other | | 0.0312 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4153 ave 4153 max 4153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122340 ave 122340 max 122340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244680 ave 244680 max 244680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244680 Ave neighs/atom = 122.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.873217337179, Press = 0.940579100941659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8391.6493 -8391.6493 -8475.9533 -8475.9533 326.26518 326.26518 23521.999 23521.999 2089.3697 2089.3697 109000 -8389.8026 -8389.8026 -8475.544 -8475.544 331.82817 331.82817 23538.606 23538.606 1069.1436 1069.1436 Loop time of 57.7301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.497 ns/day, 16.036 hours/ns, 17.322 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.566 | 57.566 | 57.566 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025377 | 0.025377 | 0.025377 | 0.0 | 0.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10702 | 0.10702 | 0.10702 | 0.0 | 0.19 Other | | 0.03172 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155 ave 4155 max 4155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122391 ave 122391 max 122391 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244782 ave 244782 max 244782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244782 Ave neighs/atom = 122.391 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.889374301647, Press = 0.361836770330138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8389.8026 -8389.8026 -8475.544 -8475.544 331.82817 331.82817 23538.606 23538.606 1069.1436 1069.1436 110000 -8391.956 -8391.956 -8478.5546 -8478.5546 335.1454 335.1454 23568.962 23568.962 -2026.7035 -2026.7035 Loop time of 65.2062 on 1 procs for 1000 steps with 2000 atoms Performance: 1.325 ns/day, 18.113 hours/ns, 15.336 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.042 | 65.042 | 65.042 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044859 | 0.044859 | 0.044859 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10803 | 0.10803 | 0.10803 | 0.0 | 0.17 Other | | 0.01126 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122271 ave 122271 max 122271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244542 ave 244542 max 244542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244542 Ave neighs/atom = 122.271 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.888263272917, Press = -0.107954963418219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8391.956 -8391.956 -8478.5546 -8478.5546 335.1454 335.1454 23568.962 23568.962 -2026.7035 -2026.7035 111000 -8391.9827 -8391.9827 -8475.9828 -8475.9828 325.08906 325.08906 23574.47 23574.47 -1870.2816 -1870.2816 Loop time of 62.2298 on 1 procs for 1000 steps with 2000 atoms Performance: 1.388 ns/day, 17.286 hours/ns, 16.069 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.005 | 62.005 | 62.005 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024825 | 0.024825 | 0.024825 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.24 Other | | 0.0515 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121993 ave 121993 max 121993 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243986 ave 243986 max 243986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243986 Ave neighs/atom = 121.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.856073002162, Press = 0.707432627647073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8391.9827 -8391.9827 -8475.9828 -8475.9828 325.08906 325.08906 23574.47 23574.47 -1870.2816 -1870.2816 112000 -8389.9268 -8389.9268 -8474.7955 -8474.7955 328.45057 328.45057 23550.944 23550.944 167.86928 167.86928 Loop time of 64.4827 on 1 procs for 1000 steps with 2000 atoms Performance: 1.340 ns/day, 17.912 hours/ns, 15.508 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.224 | 64.224 | 64.224 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024683 | 0.024683 | 0.024683 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22332 | 0.22332 | 0.22332 | 0.0 | 0.35 Other | | 0.01121 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121924 ave 121924 max 121924 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243848 ave 243848 max 243848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243848 Ave neighs/atom = 121.924 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.864592708904, Press = 0.991446782410585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8389.9268 -8389.9268 -8474.7955 -8474.7955 328.45057 328.45057 23550.944 23550.944 167.86928 167.86928 113000 -8388.7976 -8388.7976 -8477.0492 -8477.0492 341.54296 341.54296 23552.328 23552.328 -400.61357 -400.61357 Loop time of 65.3849 on 1 procs for 1000 steps with 2000 atoms Performance: 1.321 ns/day, 18.162 hours/ns, 15.294 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.201 | 65.201 | 65.201 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044622 | 0.044622 | 0.044622 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12798 | 0.12798 | 0.12798 | 0.0 | 0.20 Other | | 0.01116 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122066 ave 122066 max 122066 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244132 ave 244132 max 244132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244132 Ave neighs/atom = 122.066 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.86787117629, Press = 1.03934824421458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8388.7976 -8388.7976 -8477.0492 -8477.0492 341.54296 341.54296 23552.328 23552.328 -400.61357 -400.61357 114000 -8390.1365 -8390.1365 -8476.5809 -8476.5809 334.54883 334.54883 23502.665 23502.665 3455.4412 3455.4412 Loop time of 68.7648 on 1 procs for 1000 steps with 2000 atoms Performance: 1.256 ns/day, 19.101 hours/ns, 14.542 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.499 | 68.499 | 68.499 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044659 | 0.044659 | 0.044659 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16938 | 0.16938 | 0.16938 | 0.0 | 0.25 Other | | 0.05126 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122020 ave 122020 max 122020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244040 ave 244040 max 244040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244040 Ave neighs/atom = 122.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.867700298902, Press = 1.57616905798561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8390.1365 -8390.1365 -8476.5809 -8476.5809 334.54883 334.54883 23502.665 23502.665 3455.4412 3455.4412 115000 -8389.5549 -8389.5549 -8475.3065 -8475.3065 331.86733 331.86733 23502.038 23502.038 3746.0313 3746.0313 Loop time of 69.2322 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.231 hours/ns, 14.444 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.988 | 68.988 | 68.988 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064462 | 0.064462 | 0.064462 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.21 Other | | 0.0313 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122473 ave 122473 max 122473 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244946 ave 244946 max 244946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244946 Ave neighs/atom = 122.473 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.871828190461, Press = 0.563594852429834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8389.5549 -8389.5549 -8475.3065 -8475.3065 331.86733 331.86733 23502.038 23502.038 3746.0313 3746.0313 116000 -8391.9397 -8391.9397 -8476.7874 -8476.7874 328.36941 328.36941 23535.34 23535.34 810.21591 810.21591 Loop time of 66.1273 on 1 procs for 1000 steps with 2000 atoms Performance: 1.307 ns/day, 18.369 hours/ns, 15.122 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.96 | 65.96 | 65.96 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044624 | 0.044624 | 0.044624 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11148 | 0.11148 | 0.11148 | 0.0 | 0.17 Other | | 0.01128 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148 ave 4148 max 4148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122506 ave 122506 max 122506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245012 ave 245012 max 245012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245012 Ave neighs/atom = 122.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.89590816105, Press = 0.371702523962811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8391.9397 -8391.9397 -8476.7874 -8476.7874 328.36941 328.36941 23535.34 23535.34 810.21591 810.21591 117000 -8389.4238 -8389.4238 -8475.9943 -8475.9943 335.03683 335.03683 23558.507 23558.507 -340.30788 -340.30788 Loop time of 71.0263 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.730 hours/ns, 14.079 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.882 | 70.882 | 70.882 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024504 | 0.024504 | 0.024504 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10799 | 0.10799 | 0.10799 | 0.0 | 0.15 Other | | 0.01137 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122253 ave 122253 max 122253 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244506 ave 244506 max 244506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244506 Ave neighs/atom = 122.253 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.904349452251, Press = 0.387363962212017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8389.4238 -8389.4238 -8475.9943 -8475.9943 335.03683 335.03683 23558.507 23558.507 -340.30788 -340.30788 118000 -8387.7685 -8387.7685 -8475.5132 -8475.5132 339.58117 339.58117 23563.811 23563.811 -518.77011 -518.77011 Loop time of 67.6739 on 1 procs for 1000 steps with 2000 atoms Performance: 1.277 ns/day, 18.798 hours/ns, 14.777 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.469 | 67.469 | 67.469 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044611 | 0.044611 | 0.044611 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14865 | 0.14865 | 0.14865 | 0.0 | 0.22 Other | | 0.01137 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121935 ave 121935 max 121935 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243870 ave 243870 max 243870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243870 Ave neighs/atom = 121.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.904195850225, Press = 0.419538901051365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8387.7685 -8387.7685 -8475.5132 -8475.5132 339.58117 339.58117 23563.811 23563.811 -518.77011 -518.77011 119000 -8393.4692 -8393.4692 -8476.5787 -8476.5787 321.64202 321.64202 23599.423 23599.423 -4063.7664 -4063.7664 Loop time of 66.4302 on 1 procs for 1000 steps with 2000 atoms Performance: 1.301 ns/day, 18.453 hours/ns, 15.053 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.245 | 66.245 | 66.245 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024655 | 0.024655 | 0.024655 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.22 Other | | 0.01126 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121958 ave 121958 max 121958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243916 ave 243916 max 243916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243916 Ave neighs/atom = 121.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.893924516193, Press = 0.800274832019002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8393.4692 -8393.4692 -8476.5787 -8476.5787 321.64202 321.64202 23599.423 23599.423 -4063.7664 -4063.7664 120000 -8389.5163 -8389.5163 -8477.2857 -8477.2857 339.67666 339.67666 23556.515 23556.515 -901.89653 -901.89653 Loop time of 68.8242 on 1 procs for 1000 steps with 2000 atoms Performance: 1.255 ns/day, 19.118 hours/ns, 14.530 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.661 | 68.661 | 68.661 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024509 | 0.024509 | 0.024509 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12771 | 0.12771 | 0.12771 | 0.0 | 0.19 Other | | 0.01129 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121598 ave 121598 max 121598 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243196 ave 243196 max 243196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243196 Ave neighs/atom = 121.598 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.870243545016, Press = 1.3560000164461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8389.5163 -8389.5163 -8477.2857 -8477.2857 339.67666 339.67666 23556.515 23556.515 -901.89653 -901.89653 121000 -8391.3171 -8391.3171 -8478.2608 -8478.2608 336.48109 336.48109 23522.615 23522.615 1457.924 1457.924 Loop time of 68.9105 on 1 procs for 1000 steps with 2000 atoms Performance: 1.254 ns/day, 19.142 hours/ns, 14.512 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.706 | 68.706 | 68.706 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064897 | 0.064897 | 0.064897 | 0.0 | 0.09 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12869 | 0.12869 | 0.12869 | 0.0 | 0.19 Other | | 0.01129 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121990 ave 121990 max 121990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243980 ave 243980 max 243980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243980 Ave neighs/atom = 121.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.860218111376, Press = 0.926997168001301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8391.3171 -8391.3171 -8478.2608 -8478.2608 336.48109 336.48109 23522.615 23522.615 1457.924 1457.924 122000 -8387.9387 -8387.9387 -8474.7379 -8474.7379 335.92163 335.92163 23534.144 23534.144 1537.8314 1537.8314 Loop time of 62.3366 on 1 procs for 1000 steps with 2000 atoms Performance: 1.386 ns/day, 17.316 hours/ns, 16.042 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.158 | 62.158 | 62.158 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044744 | 0.044744 | 0.044744 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12238 | 0.12238 | 0.12238 | 0.0 | 0.20 Other | | 0.01142 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122364 ave 122364 max 122364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244728 ave 244728 max 244728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244728 Ave neighs/atom = 122.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.86038284967, Press = 0.430190826880043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8387.9387 -8387.9387 -8474.7379 -8474.7379 335.92163 335.92163 23534.144 23534.144 1537.8314 1537.8314 123000 -8391.6645 -8391.6645 -8477.7398 -8477.7398 333.12051 333.12051 23537.851 23537.851 302.06693 302.06693 Loop time of 64.459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.340 ns/day, 17.905 hours/ns, 15.514 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.165 | 64.165 | 64.165 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094512 | 0.094512 | 0.094512 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18844 | 0.18844 | 0.18844 | 0.0 | 0.29 Other | | 0.01147 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122233 ave 122233 max 122233 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244466 ave 244466 max 244466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244466 Ave neighs/atom = 122.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.878188542278, Press = 0.290648172863437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8391.6645 -8391.6645 -8477.7398 -8477.7398 333.12051 333.12051 23537.851 23537.851 302.06693 302.06693 124000 -8390.3389 -8390.3389 -8474.764 -8474.764 326.73378 326.73378 23566.547 23566.547 -1041.9159 -1041.9159 Loop time of 65.6306 on 1 procs for 1000 steps with 2000 atoms Performance: 1.316 ns/day, 18.231 hours/ns, 15.237 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.406 | 65.406 | 65.406 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044636 | 0.044636 | 0.044636 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16857 | 0.16857 | 0.16857 | 0.0 | 0.26 Other | | 0.01112 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122169 ave 122169 max 122169 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244338 ave 244338 max 244338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244338 Ave neighs/atom = 122.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.895297699844, Press = 0.320394948195424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8390.3389 -8390.3389 -8474.764 -8474.764 326.73378 326.73378 23566.547 23566.547 -1041.9159 -1041.9159 125000 -8390.8349 -8390.8349 -8475.3657 -8475.3657 327.14307 327.14307 23584.759 23584.759 -2431.076 -2431.076 Loop time of 69.8172 on 1 procs for 1000 steps with 2000 atoms Performance: 1.238 ns/day, 19.394 hours/ns, 14.323 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.592 | 69.592 | 69.592 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024603 | 0.024603 | 0.024603 | 0.0 | 0.04 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18977 | 0.18977 | 0.18977 | 0.0 | 0.27 Other | | 0.0113 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121960 ave 121960 max 121960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243920 ave 243920 max 243920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243920 Ave neighs/atom = 121.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.881218017404, Press = 1.02911600156004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8390.8349 -8390.8349 -8475.3657 -8475.3657 327.14307 327.14307 23584.759 23584.759 -2431.076 -2431.076 126000 -8390.2098 -8390.2098 -8475.3463 -8475.3463 329.48702 329.48702 23543.804 23543.804 488.38584 488.38584 Loop time of 77.0345 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.398 hours/ns, 12.981 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.809 | 76.809 | 76.809 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044127 | 0.044127 | 0.044127 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13001 | 0.13001 | 0.13001 | 0.0 | 0.17 Other | | 0.05124 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121707 ave 121707 max 121707 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243414 ave 243414 max 243414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243414 Ave neighs/atom = 121.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.894308425597, Press = 1.54725122029285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8390.2098 -8390.2098 -8475.3463 -8475.3463 329.48702 329.48702 23543.804 23543.804 488.38584 488.38584 127000 -8390.3012 -8390.3012 -8476.7551 -8476.7551 334.58546 334.58546 23511.509 23511.509 2816.9239 2816.9239 Loop time of 77.2256 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.452 hours/ns, 12.949 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.879 | 76.879 | 76.879 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024524 | 0.024524 | 0.024524 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27092 | 0.27092 | 0.27092 | 0.0 | 0.35 Other | | 0.05157 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122180 ave 122180 max 122180 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244360 ave 244360 max 244360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244360 Ave neighs/atom = 122.18 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.88506302377, Press = 0.737638366443943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8390.3012 -8390.3012 -8476.7551 -8476.7551 334.58546 334.58546 23511.509 23511.509 2816.9239 2816.9239 128000 -8395.2075 -8395.2075 -8479.1062 -8479.1062 324.69683 324.69683 23517.707 23517.707 1528.7985 1528.7985 Loop time of 77.3943 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.498 hours/ns, 12.921 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.087 | 77.087 | 77.087 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044487 | 0.044487 | 0.044487 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21112 | 0.21112 | 0.21112 | 0.0 | 0.27 Other | | 0.05133 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122359 ave 122359 max 122359 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244718 ave 244718 max 244718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244718 Ave neighs/atom = 122.359 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.874192473103, Press = 0.153702826723696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8395.2075 -8395.2075 -8479.1062 -8479.1062 324.69683 324.69683 23517.707 23517.707 1528.7985 1528.7985 129000 -8388.447 -8388.447 -8476.9136 -8476.9136 342.37503 342.37503 23572.054 23572.054 -1847.4272 -1847.4272 Loop time of 77.3898 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.497 hours/ns, 12.922 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.064 | 77.064 | 77.064 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064377 | 0.064377 | 0.064377 | 0.0 | 0.08 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25049 | 0.25049 | 0.25049 | 0.0 | 0.32 Other | | 0.01137 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122318 ave 122318 max 122318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244636 ave 244636 max 244636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244636 Ave neighs/atom = 122.318 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.869594538699, Press = 0.137007736078302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8388.447 -8388.447 -8476.9136 -8476.9136 342.37503 342.37503 23572.054 23572.054 -1847.4272 -1847.4272 130000 -8391.9637 -8391.9637 -8477.4224 -8477.4224 330.73385 330.73385 23579.124 23579.124 -2500.7478 -2500.7478 Loop time of 73.9559 on 1 procs for 1000 steps with 2000 atoms Performance: 1.168 ns/day, 20.543 hours/ns, 13.522 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.608 | 73.608 | 73.608 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085978 | 0.085978 | 0.085978 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25013 | 0.25013 | 0.25013 | 0.0 | 0.34 Other | | 0.01136 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121946 ave 121946 max 121946 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243892 ave 243892 max 243892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243892 Ave neighs/atom = 121.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.887405740138, Press = 0.792597087040085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8391.9637 -8391.9637 -8477.4224 -8477.4224 330.73385 330.73385 23579.124 23579.124 -2500.7478 -2500.7478 131000 -8390.0063 -8390.0063 -8475.8723 -8475.8723 332.31028 332.31028 23538.797 23538.797 857.95508 857.95508 Loop time of 65.8767 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.299 hours/ns, 15.180 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.65 | 65.65 | 65.65 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02439 | 0.02439 | 0.02439 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19113 | 0.19113 | 0.19113 | 0.0 | 0.29 Other | | 0.01135 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121772 ave 121772 max 121772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243544 ave 243544 max 243544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243544 Ave neighs/atom = 121.772 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.895954752637, Press = 1.12238483459052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8390.0063 -8390.0063 -8475.8723 -8475.8723 332.31028 332.31028 23538.797 23538.797 857.95508 857.95508 132000 -8391.9238 -8391.9238 -8476.5552 -8476.5552 327.53239 327.53239 23475.408 23475.408 5481.6805 5481.6805 Loop time of 75.7053 on 1 procs for 1000 steps with 2000 atoms Performance: 1.141 ns/day, 21.029 hours/ns, 13.209 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.508 | 75.508 | 75.508 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024729 | 0.024729 | 0.024729 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1612 | 0.1612 | 0.1612 | 0.0 | 0.21 Other | | 0.01132 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122220 ave 122220 max 122220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244440 ave 244440 max 244440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244440 Ave neighs/atom = 122.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.90099132984, Press = 0.806825657406301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8391.9238 -8391.9238 -8476.5552 -8476.5552 327.53239 327.53239 23475.408 23475.408 5481.6805 5481.6805 133000 -8385.2495 -8385.2495 -8475.7988 -8475.7988 350.4352 350.4352 23537.262 23537.262 1217.6781 1217.6781 Loop time of 85.3441 on 1 procs for 1000 steps with 2000 atoms Performance: 1.012 ns/day, 23.707 hours/ns, 11.717 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.995 | 84.995 | 84.995 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085043 | 0.085043 | 0.085043 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25262 | 0.25262 | 0.25262 | 0.0 | 0.30 Other | | 0.01158 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122770 ave 122770 max 122770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245540 ave 245540 max 245540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245540 Ave neighs/atom = 122.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.928930508639, Press = -0.0337809458186326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8385.2495 -8385.2495 -8475.7988 -8475.7988 350.4352 350.4352 23537.262 23537.262 1217.6781 1217.6781 134000 -8390.1284 -8390.1284 -8477.0092 -8477.0092 336.23786 336.23786 23563.824 23563.824 -1270.2649 -1270.2649 Loop time of 85.7992 on 1 procs for 1000 steps with 2000 atoms Performance: 1.007 ns/day, 23.833 hours/ns, 11.655 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.49 | 85.49 | 85.49 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054695 | 0.054695 | 0.054695 | 0.0 | 0.06 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24254 | 0.24254 | 0.24254 | 0.0 | 0.28 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148 ave 4148 max 4148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122185 ave 122185 max 122185 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244370 ave 244370 max 244370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244370 Ave neighs/atom = 122.185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.935443980787, Press = 0.303450682854721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8390.1284 -8390.1284 -8477.0092 -8477.0092 336.23786 336.23786 23563.824 23563.824 -1270.2649 -1270.2649 135000 -8390.4869 -8390.4869 -8476.3285 -8476.3285 332.21569 332.21569 23579.496 23579.496 -2081.9846 -2081.9846 Loop time of 86.7775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.996 ns/day, 24.105 hours/ns, 11.524 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.55 | 86.55 | 86.55 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044803 | 0.044803 | 0.044803 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17098 | 0.17098 | 0.17098 | 0.0 | 0.20 Other | | 0.01164 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122027 ave 122027 max 122027 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244054 ave 244054 max 244054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244054 Ave neighs/atom = 122.027 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.950521252725, Press = 0.746893042593859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8390.4869 -8390.4869 -8476.3285 -8476.3285 332.21569 332.21569 23579.496 23579.496 -2081.9846 -2081.9846 136000 -8384.4211 -8384.4211 -8473.8319 -8473.8319 346.02896 346.02896 23571.971 23571.971 -976.97059 -976.97059 Loop time of 85.8102 on 1 procs for 1000 steps with 2000 atoms Performance: 1.007 ns/day, 23.836 hours/ns, 11.654 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.541 | 85.541 | 85.541 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025239 | 0.025239 | 0.025239 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21201 | 0.21201 | 0.21201 | 0.0 | 0.25 Other | | 0.03162 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121897 ave 121897 max 121897 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243794 ave 243794 max 243794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243794 Ave neighs/atom = 121.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.96590684397, Press = 1.08865224050766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8384.4211 -8384.4211 -8473.8319 -8473.8319 346.02896 346.02896 23571.971 23571.971 -976.97059 -976.97059 137000 -8391.7982 -8391.7982 -8478.2116 -8478.2116 334.42896 334.42896 23505.433 23505.433 2740.3953 2740.3953 Loop time of 86.1184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.003 ns/day, 23.922 hours/ns, 11.612 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.77 | 85.77 | 85.77 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024777 | 0.024777 | 0.024777 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27211 | 0.27211 | 0.27211 | 0.0 | 0.32 Other | | 0.05149 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121938 ave 121938 max 121938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243876 ave 243876 max 243876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243876 Ave neighs/atom = 121.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.984279386856, Press = 1.32450498905532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8391.7982 -8391.7982 -8478.2116 -8478.2116 334.42896 334.42896 23505.433 23505.433 2740.3953 2740.3953 138000 -8386.7577 -8386.7577 -8475.5059 -8475.5059 343.46478 343.46478 23496.23 23496.23 4439.364 4439.364 Loop time of 84.9519 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.598 hours/ns, 11.771 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.663 | 84.663 | 84.663 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06473 | 0.06473 | 0.06473 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21263 | 0.21263 | 0.21263 | 0.0 | 0.25 Other | | 0.01157 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122445 ave 122445 max 122445 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244890 ave 244890 max 244890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244890 Ave neighs/atom = 122.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.999651727779, Press = 0.499074614739869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8386.7577 -8386.7577 -8475.5059 -8475.5059 343.46478 343.46478 23496.23 23496.23 4439.364 4439.364 139000 -8391.8453 -8391.8453 -8478.1576 -8478.1576 334.03749 334.03749 23541.259 23541.259 241.33434 241.33434 Loop time of 82.3753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.049 ns/day, 22.882 hours/ns, 12.140 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.037 | 82.037 | 82.037 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045084 | 0.045084 | 0.045084 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26225 | 0.26225 | 0.26225 | 0.0 | 0.32 Other | | 0.03144 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122519 ave 122519 max 122519 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245038 ave 245038 max 245038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245038 Ave neighs/atom = 122.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23549.2452204373 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0