# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.640646010637284*${_u_distance} variable latticeconst_converted equal 3.640646010637284*1 lattice fcc ${latticeconst_converted} lattice fcc 3.64064601063728 Lattice spacing in x,y,z = 3.64065 3.64065 3.64065 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.4065 36.4065 36.4065) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0146809 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim EAM_Mendelev_2019_CuZr__MO_945018740343_000 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48254.2267051295 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48254.2267051295/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48254.2267051295/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48254.2267051295/(1*1*${_u_distance}) variable V0_metal equal 48254.2267051295/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48254.2267051295*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48254.2267051295 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12974.852 -12974.852 -13105.708 -13105.708 253.15 253.15 48254.227 48254.227 2895.4768 2895.4768 1000 -12835.415 -12835.415 -12969.507 -12969.507 259.41108 259.41108 48588.409 48588.409 2024.762 2024.762 Loop time of 81.4493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.625 hours/ns, 12.278 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.148 | 81.148 | 81.148 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061838 | 0.061838 | 0.061838 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.20736 | 0.20736 | 0.20736 | 0.0 | 0.25 Other | | 0.03184 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12835.415 -12835.415 -12969.507 -12969.507 259.41108 259.41108 48588.409 48588.409 2024.762 2024.762 2000 -12845.35 -12845.35 -12969.812 -12969.812 240.77996 240.77996 48691.303 48691.303 -1406.5538 -1406.5538 Loop time of 72.4043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.112 hours/ns, 13.811 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.136 | 72.136 | 72.136 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062184 | 0.062184 | 0.062184 | 0.0 | 0.09 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18699 | 0.18699 | 0.18699 | 0.0 | 0.26 Other | | 0.01899 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27938e+06 ave 1.27938e+06 max 1.27938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279376 Ave neighs/atom = 319.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12845.35 -12845.35 -12969.812 -12969.812 240.77996 240.77996 48691.303 48691.303 -1406.5538 -1406.5538 3000 -12840.898 -12840.898 -12965.914 -12965.914 241.85153 241.85153 48654.489 48654.489 -69.751898 -69.751898 Loop time of 84.3414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.428 hours/ns, 11.857 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.009 | 84.009 | 84.009 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1062 | 0.1062 | 0.1062 | 0.0 | 0.13 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.19431 | 0.19431 | 0.19431 | 0.0 | 0.23 Other | | 0.03188 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27923e+06 ave 1.27923e+06 max 1.27923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279226 Ave neighs/atom = 319.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12840.898 -12840.898 -12965.914 -12965.914 241.85153 241.85153 48654.489 48654.489 -69.751898 -69.751898 4000 -12842.299 -12842.299 -12979.387 -12979.387 265.20665 265.20665 48638.023 48638.023 -267.52307 -267.52307 Loop time of 74.7909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.775 hours/ns, 13.371 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.549 | 74.549 | 74.549 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062121 | 0.062121 | 0.062121 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16038 | 0.16038 | 0.16038 | 0.0 | 0.21 Other | | 0.01891 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27914e+06 ave 1.27914e+06 max 1.27914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279140 Ave neighs/atom = 319.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12842.299 -12842.299 -12979.387 -12979.387 265.20665 265.20665 48638.023 48638.023 -267.52307 -267.52307 5000 -12843.651 -12843.651 -12978.175 -12978.175 260.2466 260.2466 48690.184 48690.184 -1515.2918 -1515.2918 Loop time of 74.708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.752 hours/ns, 13.385 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.405 | 74.405 | 74.405 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10803 | 0.10803 | 0.10803 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17613 | 0.17613 | 0.17613 | 0.0 | 0.24 Other | | 0.01895 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27955e+06 ave 1.27955e+06 max 1.27955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279554 Ave neighs/atom = 319.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 248.613902428882, Press = 608.104101631879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12843.651 -12843.651 -12978.175 -12978.175 260.2466 260.2466 48690.184 48690.184 -1515.2918 -1515.2918 6000 -12840.221 -12840.221 -12970.112 -12970.112 251.28238 251.28238 48661.403 48661.403 -478.29911 -478.29911 Loop time of 80.0268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.230 hours/ns, 12.496 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.753 | 79.753 | 79.753 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07603 | 0.07603 | 0.07603 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17841 | 0.17841 | 0.17841 | 0.0 | 0.22 Other | | 0.01928 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27937e+06 ave 1.27937e+06 max 1.27937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279366 Ave neighs/atom = 319.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.550433695448, Press = -21.7558449191428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12840.221 -12840.221 -12970.112 -12970.112 251.28238 251.28238 48661.403 48661.403 -478.29911 -478.29911 7000 -12843.883 -12843.883 -12974.042 -12974.042 251.79963 251.79963 48576.807 48576.807 1659.4309 1659.4309 Loop time of 79.4434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.068 hours/ns, 12.588 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.21 | 79.21 | 79.21 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062128 | 0.062128 | 0.062128 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.19 Other | | 0.01908 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27922e+06 ave 1.27922e+06 max 1.27922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279222 Ave neighs/atom = 319.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.937993592472, Press = 27.2656972541307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12843.883 -12843.883 -12974.042 -12974.042 251.79963 251.79963 48576.807 48576.807 1659.4309 1659.4309 8000 -12841.388 -12841.388 -12971.985 -12971.985 252.64863 252.64863 48584.056 48584.056 1712.0131 1712.0131 Loop time of 78.2726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.742 hours/ns, 12.776 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.937 | 77.937 | 77.937 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07489 | 0.07489 | 0.07489 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21816 | 0.21816 | 0.21816 | 0.0 | 0.28 Other | | 0.04297 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27948e+06 ave 1.27948e+06 max 1.27948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279482 Ave neighs/atom = 319.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.767780821674, Press = 24.0629205853272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12841.388 -12841.388 -12971.985 -12971.985 252.64863 252.64863 48584.056 48584.056 1712.0131 1712.0131 9000 -12844.449 -12844.449 -12973.988 -12973.988 250.60126 250.60126 48633.27 48633.27 -34.968245 -34.968245 Loop time of 80.1921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.276 hours/ns, 12.470 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.872 | 79.872 | 79.872 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075768 | 0.075768 | 0.075768 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21202 | 0.21202 | 0.21202 | 0.0 | 0.26 Other | | 0.03216 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27943e+06 ave 1.27943e+06 max 1.27943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279434 Ave neighs/atom = 319.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.48245438928, Press = 16.6058696732837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12844.449 -12844.449 -12973.988 -12973.988 250.60126 250.60126 48633.27 48633.27 -34.968245 -34.968245 10000 -12841.998 -12841.998 -12971.929 -12971.929 251.36161 251.36161 48687.053 48687.053 -1153.2805 -1153.2805 Loop time of 81.0405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.511 hours/ns, 12.340 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.68 | 80.68 | 80.68 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075308 | 0.075308 | 0.075308 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23882 | 0.23882 | 0.23882 | 0.0 | 0.29 Other | | 0.04683 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27953e+06 ave 1.27953e+06 max 1.27953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279530 Ave neighs/atom = 319.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.591289644594, Press = 6.82506288747028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12841.998 -12841.998 -12971.929 -12971.929 251.36161 251.36161 48687.053 48687.053 -1153.2805 -1153.2805 11000 -12840.428 -12840.428 -12971.455 -12971.455 253.4802 253.4802 48675.385 48675.385 -867.52721 -867.52721 Loop time of 77.7727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.604 hours/ns, 12.858 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.475 | 77.475 | 77.475 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10175 | 0.10175 | 0.10175 | 0.0 | 0.13 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16374 | 0.16374 | 0.16374 | 0.0 | 0.21 Other | | 0.03204 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27917e+06 ave 1.27917e+06 max 1.27917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279166 Ave neighs/atom = 319.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.609184601376, Press = 9.03096882082161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12840.428 -12840.428 -12971.455 -12971.455 253.4802 253.4802 48675.385 48675.385 -867.52721 -867.52721 12000 -12842.485 -12842.485 -12975.143 -12975.143 256.63657 256.63657 48664.453 48664.453 -709.40232 -709.40232 Loop time of 76.857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.349 hours/ns, 13.011 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.536 | 76.536 | 76.536 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088385 | 0.088385 | 0.088385 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20085 | 0.20085 | 0.20085 | 0.0 | 0.26 Other | | 0.03212 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27922e+06 ave 1.27922e+06 max 1.27922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279224 Ave neighs/atom = 319.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.914902026224, Press = -1.34139839706668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12842.485 -12842.485 -12975.143 -12975.143 256.63657 256.63657 48664.453 48664.453 -709.40232 -709.40232 13000 -12842.426 -12842.426 -12971.289 -12971.289 249.29401 249.29401 48564.691 48564.691 2311.5462 2311.5462 Loop time of 83.087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.080 hours/ns, 12.036 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.762 | 82.762 | 82.762 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062364 | 0.062364 | 0.062364 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23355 | 0.23355 | 0.23355 | 0.0 | 0.28 Other | | 0.02939 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27937e+06 ave 1.27937e+06 max 1.27937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279368 Ave neighs/atom = 319.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.053644981715, Press = -0.245783570108303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12842.426 -12842.426 -12971.289 -12971.289 249.29401 249.29401 48564.691 48564.691 2311.5462 2311.5462 14000 -12841.341 -12841.341 -12973.12 -12973.12 254.93481 254.93481 48600.563 48600.563 1456.5147 1456.5147 Loop time of 82.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.972 hours/ns, 12.092 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.386 | 82.386 | 82.386 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074927 | 0.074927 | 0.074927 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21928 | 0.21928 | 0.21928 | 0.0 | 0.27 Other | | 0.01895 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27943e+06 ave 1.27943e+06 max 1.27943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279428 Ave neighs/atom = 319.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.259044254501, Press = 6.80500293503429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12841.341 -12841.341 -12973.12 -12973.12 254.93481 254.93481 48600.563 48600.563 1456.5147 1456.5147 15000 -12838.088 -12838.088 -12968.787 -12968.787 252.84587 252.84587 48635.959 48635.959 408.34631 408.34631 Loop time of 82.8368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.010 hours/ns, 12.072 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.491 | 82.491 | 82.491 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062105 | 0.062105 | 0.062105 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26441 | 0.26441 | 0.26441 | 0.0 | 0.32 Other | | 0.01888 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27922e+06 ave 1.27922e+06 max 1.27922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279216 Ave neighs/atom = 319.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.292257978362, Press = 6.72603374999556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12838.088 -12838.088 -12968.787 -12968.787 252.84587 252.84587 48635.959 48635.959 408.34631 408.34631 16000 -12844.192 -12844.192 -12974.438 -12974.438 251.97145 251.97145 48644.038 48644.038 -321.69365 -321.69365 Loop time of 89.6082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.891 hours/ns, 11.160 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.267 | 89.267 | 89.267 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097355 | 0.097355 | 0.097355 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22408 | 0.22408 | 0.22408 | 0.0 | 0.25 Other | | 0.01936 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2792e+06 ave 1.2792e+06 max 1.2792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279200 Ave neighs/atom = 319.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.333528850089, Press = 6.15103305148001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12844.192 -12844.192 -12974.438 -12974.438 251.97145 251.97145 48644.038 48644.038 -321.69365 -321.69365 17000 -12838.111 -12838.111 -12974.275 -12974.275 263.41913 263.41913 48695.187 48695.187 -1591.3394 -1591.3394 Loop time of 76.5767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.271 hours/ns, 13.059 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.24 | 76.24 | 76.24 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088923 | 0.088923 | 0.088923 | 0.0 | 0.12 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.21592 | 0.21592 | 0.21592 | 0.0 | 0.28 Other | | 0.03196 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27942e+06 ave 1.27942e+06 max 1.27942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279416 Ave neighs/atom = 319.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.455617954348, Press = 3.06402295807715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12838.111 -12838.111 -12974.275 -12974.275 263.41913 263.41913 48695.187 48695.187 -1591.3394 -1591.3394 18000 -12841.995 -12841.995 -12970.741 -12970.741 249.06735 249.06735 48717.149 48717.149 -2064.3991 -2064.3991 Loop time of 83.2831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.134 hours/ns, 12.007 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.912 | 82.912 | 82.912 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088437 | 0.088437 | 0.088437 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23755 | 0.23755 | 0.23755 | 0.0 | 0.29 Other | | 0.04492 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27932e+06 ave 1.27932e+06 max 1.27932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279318 Ave neighs/atom = 319.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.50258496985, Press = -1.30312450112518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12841.995 -12841.995 -12970.741 -12970.741 249.06735 249.06735 48717.149 48717.149 -2064.3991 -2064.3991 19000 -12842.629 -12842.629 -12970.317 -12970.317 247.02096 247.02096 48609.866 48609.866 960.03615 960.03615 Loop time of 77.7974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.610 hours/ns, 12.854 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.505 | 77.505 | 77.505 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062203 | 0.062203 | 0.062203 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2104 | 0.2104 | 0.2104 | 0.0 | 0.27 Other | | 0.01973 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27908e+06 ave 1.27908e+06 max 1.27908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279084 Ave neighs/atom = 319.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.487464155657, Press = 0.929135120666534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12842.629 -12842.629 -12970.317 -12970.317 247.02096 247.02096 48609.866 48609.866 960.03615 960.03615 20000 -12841.996 -12841.996 -12972.931 -12972.931 253.30199 253.30199 48612.212 48612.212 704.7119 704.7119 Loop time of 89.2847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.801 hours/ns, 11.200 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.951 | 88.951 | 88.951 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071189 | 0.071189 | 0.071189 | 0.0 | 0.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20411 | 0.20411 | 0.20411 | 0.0 | 0.23 Other | | 0.05812 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27939e+06 ave 1.27939e+06 max 1.27939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279386 Ave neighs/atom = 319.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.451686451768, Press = 3.6750779547763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12841.996 -12841.996 -12972.931 -12972.931 253.30199 253.30199 48612.212 48612.212 704.7119 704.7119 21000 -12841.675 -12841.675 -12973.819 -12973.819 255.64075 255.64075 48636.922 48636.922 42.330303 42.330303 Loop time of 76.6211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.284 hours/ns, 13.051 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.348 | 76.348 | 76.348 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081239 | 0.081239 | 0.081239 | 0.0 | 0.11 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17191 | 0.17191 | 0.17191 | 0.0 | 0.22 Other | | 0.0196 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27944e+06 ave 1.27944e+06 max 1.27944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279442 Ave neighs/atom = 319.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.43912665659, Press = 2.8902265734065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12841.675 -12841.675 -12973.819 -12973.819 255.64075 255.64075 48636.922 48636.922 42.330303 42.330303 22000 -12838.102 -12838.102 -12973.743 -12973.743 262.40597 262.40597 48666.36 48666.36 -819.05932 -819.05932 Loop time of 73.164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.323 hours/ns, 13.668 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.896 | 72.896 | 72.896 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062623 | 0.062623 | 0.062623 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18574 | 0.18574 | 0.18574 | 0.0 | 0.25 Other | | 0.01925 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27941e+06 ave 1.27941e+06 max 1.27941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279406 Ave neighs/atom = 319.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.386769795809, Press = 3.85410098800819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12838.102 -12838.102 -12973.743 -12973.743 262.40597 262.40597 48666.36 48666.36 -819.05932 -819.05932 23000 -12844.949 -12844.949 -12974.227 -12974.227 250.09684 250.09684 48685.925 48685.925 -1608.9402 -1608.9402 Loop time of 72.6248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.174 hours/ns, 13.769 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.33 | 72.33 | 72.33 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07534 | 0.07534 | 0.07534 | 0.0 | 0.10 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.18712 | 0.18712 | 0.18712 | 0.0 | 0.26 Other | | 0.03184 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27941e+06 ave 1.27941e+06 max 1.27941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279408 Ave neighs/atom = 319.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.381875131423, Press = 1.66948776882261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12844.949 -12844.949 -12974.227 -12974.227 250.09684 250.09684 48685.925 48685.925 -1608.9402 -1608.9402 24000 -12843.91 -12843.91 -12974.757 -12974.757 253.13255 253.13255 48652.567 48652.567 -594.53486 -594.53486 Loop time of 74.7042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.751 hours/ns, 13.386 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.441 | 74.441 | 74.441 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067467 | 0.067467 | 0.067467 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16393 | 0.16393 | 0.16393 | 0.0 | 0.22 Other | | 0.03196 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27941e+06 ave 1.27941e+06 max 1.27941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279408 Ave neighs/atom = 319.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.24154541833, Press = 0.634990809484038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12843.91 -12843.91 -12974.757 -12974.757 253.13255 253.13255 48652.567 48652.567 -594.53486 -594.53486 25000 -12843.943 -12843.943 -12974.995 -12974.995 253.52765 253.52765 48645.008 48645.008 -251.19344 -251.19344 Loop time of 78.8086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.891 hours/ns, 12.689 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.53 | 78.53 | 78.53 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062783 | 0.062783 | 0.062783 | 0.0 | 0.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19693 | 0.19693 | 0.19693 | 0.0 | 0.25 Other | | 0.01902 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27946e+06 ave 1.27946e+06 max 1.27946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279464 Ave neighs/atom = 319.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.253169307185, Press = 1.20590952359364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12843.943 -12843.943 -12974.995 -12974.995 253.52765 253.52765 48645.008 48645.008 -251.19344 -251.19344 26000 -12838.947 -12838.947 -12972.264 -12972.264 257.9115 257.9115 48633.048 48633.048 491.60138 491.60138 Loop time of 74.5616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.712 hours/ns, 13.412 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.295 | 74.295 | 74.295 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075314 | 0.075314 | 0.075314 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17231 | 0.17231 | 0.17231 | 0.0 | 0.23 Other | | 0.01903 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27937e+06 ave 1.27937e+06 max 1.27937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279366 Ave neighs/atom = 319.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.297955860692, Press = 3.09262843063319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12838.947 -12838.947 -12972.264 -12972.264 257.9115 257.9115 48633.048 48633.048 491.60138 491.60138 27000 -12844.879 -12844.879 -12972.388 -12972.388 246.67496 246.67496 48674.773 48674.773 -1048.1103 -1048.1103 Loop time of 76.9202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.367 hours/ns, 13.000 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.627 | 76.627 | 76.627 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079989 | 0.079989 | 0.079989 | 0.0 | 0.10 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.18635 | 0.18635 | 0.18635 | 0.0 | 0.24 Other | | 0.0269 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27933e+06 ave 1.27933e+06 max 1.27933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279328 Ave neighs/atom = 319.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.31648812761, Press = 4.77018559888126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12844.879 -12844.879 -12972.388 -12972.388 246.67496 246.67496 48674.773 48674.773 -1048.1103 -1048.1103 28000 -12842.159 -12842.159 -12974.362 -12974.362 255.75687 255.75687 48683.474 48683.474 -1413.6667 -1413.6667 Loop time of 70.2688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.519 hours/ns, 14.231 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.976 | 69.976 | 69.976 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078556 | 0.078556 | 0.078556 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19486 | 0.19486 | 0.19486 | 0.0 | 0.28 Other | | 0.01905 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27925e+06 ave 1.27925e+06 max 1.27925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279248 Ave neighs/atom = 319.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.371880705999, Press = 1.84483240925174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12842.159 -12842.159 -12974.362 -12974.362 255.75687 255.75687 48683.474 48683.474 -1413.6667 -1413.6667 29000 -12840.246 -12840.246 -12972.2 -12972.2 255.27364 255.27364 48668.569 48668.569 -735.86232 -735.86232 Loop time of 74.3166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.643 hours/ns, 13.456 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.999 | 73.999 | 73.999 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081224 | 0.081224 | 0.081224 | 0.0 | 0.11 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.20948 | 0.20948 | 0.20948 | 0.0 | 0.28 Other | | 0.02705 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27934e+06 ave 1.27934e+06 max 1.27934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279340 Ave neighs/atom = 319.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.394101403689, Press = 1.50294323461844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12840.246 -12840.246 -12972.2 -12972.2 255.27364 255.27364 48668.569 48668.569 -735.86232 -735.86232 30000 -12843.687 -12843.687 -12973.738 -12973.738 251.59286 251.59286 48617.431 48617.431 580.88298 580.88298 Loop time of 70.8471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.680 hours/ns, 14.115 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.569 | 70.569 | 70.569 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075346 | 0.075346 | 0.075346 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15101 | 0.15101 | 0.15101 | 0.0 | 0.21 Other | | 0.052 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27927e+06 ave 1.27927e+06 max 1.27927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279274 Ave neighs/atom = 319.818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.343752402015, Press = 1.59067604445629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12843.687 -12843.687 -12973.738 -12973.738 251.59286 251.59286 48617.431 48617.431 580.88298 580.88298 31000 -12840.219 -12840.219 -12968.751 -12968.751 248.65393 248.65393 48633.769 48633.769 434.64694 434.64694 Loop time of 77.2568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.460 hours/ns, 12.944 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.958 | 76.958 | 76.958 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097831 | 0.097831 | 0.097831 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18172 | 0.18172 | 0.18172 | 0.0 | 0.24 Other | | 0.01884 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2794e+06 ave 1.2794e+06 max 1.2794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279400 Ave neighs/atom = 319.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.370671138994, Press = 2.31842880844094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12840.219 -12840.219 -12968.751 -12968.751 248.65393 248.65393 48633.769 48633.769 434.64694 434.64694 32000 -12841.416 -12841.416 -12973.878 -12973.878 256.25792 256.25792 48669.846 48669.846 -943.9497 -943.9497 Loop time of 68.3755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.993 hours/ns, 14.625 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.079 | 68.079 | 68.079 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07781 | 0.07781 | 0.07781 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19954 | 0.19954 | 0.19954 | 0.0 | 0.29 Other | | 0.01889 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27928e+06 ave 1.27928e+06 max 1.27928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279276 Ave neighs/atom = 319.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.383294726842, Press = 2.12331101802206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12841.416 -12841.416 -12973.878 -12973.878 256.25792 256.25792 48669.846 48669.846 -943.9497 -943.9497 33000 -12841.365 -12841.365 -12973.939 -12973.939 256.4723 256.4723 48685.968 48685.968 -1267.1787 -1267.1787 Loop time of 61.3284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.036 hours/ns, 16.306 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.084 | 61.084 | 61.084 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062153 | 0.062153 | 0.062153 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16301 | 0.16301 | 0.16301 | 0.0 | 0.27 Other | | 0.01881 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27943e+06 ave 1.27943e+06 max 1.27943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279426 Ave neighs/atom = 319.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.430972702619, Press = 1.77663203633261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12841.365 -12841.365 -12973.939 -12973.939 256.4723 256.4723 48685.968 48685.968 -1267.1787 -1267.1787 34000 -12840.698 -12840.698 -12972.889 -12972.889 255.73128 255.73128 48706.03 48706.03 -1833.4699 -1833.4699 Loop time of 61.0233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.951 hours/ns, 16.387 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.789 | 60.789 | 60.789 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063902 | 0.063902 | 0.063902 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.25 Other | | 0.01933 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27928e+06 ave 1.27928e+06 max 1.27928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279278 Ave neighs/atom = 319.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.435165693714, Press = 0.569969369787127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12840.698 -12840.698 -12972.889 -12972.889 255.73128 255.73128 48706.03 48706.03 -1833.4699 -1833.4699 35000 -12845.258 -12845.258 -12974.708 -12974.708 250.4312 250.4312 48643.612 48643.612 -222.65913 -222.65913 Loop time of 61.3572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.044 hours/ns, 16.298 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.113 | 61.113 | 61.113 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061712 | 0.061712 | 0.061712 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16349 | 0.16349 | 0.16349 | 0.0 | 0.27 Other | | 0.01929 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27926e+06 ave 1.27926e+06 max 1.27926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279256 Ave neighs/atom = 319.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.467222804037, Press = 0.857207524122743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12845.258 -12845.258 -12974.708 -12974.708 250.4312 250.4312 48643.612 48643.612 -222.65913 -222.65913 36000 -12840.63 -12840.63 -12972.946 -12972.946 255.97358 255.97358 48643.448 48643.448 10.410303 10.410303 Loop time of 61.5075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.085 hours/ns, 16.258 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.251 | 61.251 | 61.251 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06145 | 0.06145 | 0.06145 | 0.0 | 0.10 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17655 | 0.17655 | 0.17655 | 0.0 | 0.29 Other | | 0.01896 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27945e+06 ave 1.27945e+06 max 1.27945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279450 Ave neighs/atom = 319.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.432212382291, Press = 0.191577431332526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12840.63 -12840.63 -12972.946 -12972.946 255.97358 255.97358 48643.448 48643.448 10.410303 10.410303 37000 -12846.7 -12846.7 -12975.342 -12975.342 248.86696 248.86696 48603.61 48603.61 896.70669 896.70669 Loop time of 60.8169 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.894 hours/ns, 16.443 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.585 | 60.585 | 60.585 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06173 | 0.06173 | 0.06173 | 0.0 | 0.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15111 | 0.15111 | 0.15111 | 0.0 | 0.25 Other | | 0.01892 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27935e+06 ave 1.27935e+06 max 1.27935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279346 Ave neighs/atom = 319.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.364954356906, Press = -0.0367487812472583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12846.7 -12846.7 -12975.342 -12975.342 248.86696 248.86696 48603.61 48603.61 896.70669 896.70669 38000 -12840.755 -12840.755 -12975.131 -12975.131 259.95939 259.95939 48585.898 48585.898 1562.6863 1562.6863 Loop time of 61.4422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.067 hours/ns, 16.275 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.206 | 61.206 | 61.206 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062558 | 0.062558 | 0.062558 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.25 Other | | 0.0196 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27947e+06 ave 1.27947e+06 max 1.27947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279470 Ave neighs/atom = 319.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.350665805128, Press = 1.1922970801822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12840.755 -12840.755 -12975.131 -12975.131 259.95939 259.95939 48585.898 48585.898 1562.6863 1562.6863 39000 -12841.583 -12841.583 -12973.73 -12973.73 255.64878 255.64878 48592.14 48592.14 1292.2309 1292.2309 Loop time of 59.9806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.661 hours/ns, 16.672 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.751 | 59.751 | 59.751 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061712 | 0.061712 | 0.061712 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.25 Other | | 0.0186 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27939e+06 ave 1.27939e+06 max 1.27939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279394 Ave neighs/atom = 319.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.308601004099, Press = 2.13107225326569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12841.583 -12841.583 -12973.73 -12973.73 255.64878 255.64878 48592.14 48592.14 1292.2309 1292.2309 40000 -12844.005 -12844.005 -12973.17 -12973.17 249.87926 249.87926 48643.342 48643.342 -184.16492 -184.16492 Loop time of 62.2374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.388 ns/day, 17.288 hours/ns, 16.068 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.991 | 61.991 | 61.991 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062721 | 0.062721 | 0.062721 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.26 Other | | 0.01912 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27938e+06 ave 1.27938e+06 max 1.27938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279380 Ave neighs/atom = 319.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.293948256177, Press = 1.61679779018445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12844.005 -12844.005 -12973.17 -12973.17 249.87926 249.87926 48643.342 48643.342 -184.16492 -184.16492 41000 -12840.404 -12840.404 -12970.349 -12970.349 251.38698 251.38698 48685.371 48685.371 -1106.2475 -1106.2475 Loop time of 63.1227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.534 hours/ns, 15.842 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.889 | 62.889 | 62.889 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06209 | 0.06209 | 0.06209 | 0.0 | 0.10 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.24 Other | | 0.019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27943e+06 ave 1.27943e+06 max 1.27943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279428 Ave neighs/atom = 319.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.332813128629, Press = 1.17036578236747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12840.404 -12840.404 -12970.349 -12970.349 251.38698 251.38698 48685.371 48685.371 -1106.2475 -1106.2475 42000 -12844.871 -12844.871 -12973.748 -12973.748 249.32206 249.32206 48681.635 48681.635 -1163.6506 -1163.6506 Loop time of 59.8683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.630 hours/ns, 16.703 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.636 | 59.636 | 59.636 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061714 | 0.061714 | 0.061714 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.25 Other | | 0.01902 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27905e+06 ave 1.27905e+06 max 1.27905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279052 Ave neighs/atom = 319.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.337932658911, Press = 1.49920358501921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12844.871 -12844.871 -12973.748 -12973.748 249.32206 249.32206 48681.635 48681.635 -1163.6506 -1163.6506 43000 -12843.147 -12843.147 -12970.699 -12970.699 246.75783 246.75783 48729.243 48729.243 -2425.9626 -2425.9626 Loop time of 58.6572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.294 hours/ns, 17.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.426 | 58.426 | 58.426 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062085 | 0.062085 | 0.062085 | 0.0 | 0.11 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.26 Other | | 0.01899 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27914e+06 ave 1.27914e+06 max 1.27914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279140 Ave neighs/atom = 319.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.282384918404, Press = 0.256417935975926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12843.147 -12843.147 -12970.699 -12970.699 246.75783 246.75783 48729.243 48729.243 -2425.9626 -2425.9626 44000 -12842.58 -12842.58 -12975.161 -12975.161 256.48689 256.48689 48650.027 48650.027 -340.7317 -340.7317 Loop time of 57.0546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.848 hours/ns, 17.527 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.828 | 56.828 | 56.828 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060664 | 0.060664 | 0.060664 | 0.0 | 0.11 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.26 Other | | 0.01842 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27909e+06 ave 1.27909e+06 max 1.27909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279094 Ave neighs/atom = 319.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 48640.4898550072 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0