# 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 ${latticeconst_converted} lattice fcc 3.64064601063728 Lattice spacing in x,y,z = 3.64065 3.64065 3.64065 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.4065 36.4065 36.4065) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000695944 secs variable mass_converted equal 63.546*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -12964.514 -12964.514 -13105.708 -13105.708 273.15 273.15 48254.227 48254.227 3124.3157 3124.3157 1000 -12813.577 -12813.577 -12958.028 -12958.028 279.44892 279.44892 48649.572 48649.572 1315.4664 1315.4664 Loop time of 75.7614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.045 hours/ns, 13.199 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.498 | 75.498 | 75.498 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077795 | 0.077795 | 0.077795 | 0.0 | 0.10 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.15567 | 0.15567 | 0.15567 | 0.0 | 0.21 Other | | 0.03003 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12813.577 -12813.577 -12958.028 -12958.028 279.44892 279.44892 48649.572 48649.572 1315.4664 1315.4664 2000 -12824.659 -12824.659 -12958.828 -12958.828 259.55745 259.55745 48698.068 48698.068 -581.83328 -581.83328 Loop time of 85.045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.624 hours/ns, 11.758 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.717 | 84.717 | 84.717 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075576 | 0.075576 | 0.075576 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23354 | 0.23354 | 0.23354 | 0.0 | 0.27 Other | | 0.01918 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27897e+06 ave 1.27897e+06 max 1.27897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278968 Ave neighs/atom = 319.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12824.659 -12824.659 -12958.828 -12958.828 259.55745 259.55745 48698.068 48698.068 -581.83328 -581.83328 3000 -12819.16 -12819.16 -12956.57 -12956.57 265.82799 265.82799 48661.969 48661.969 609.812 609.812 Loop time of 74.7089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.156 ns/day, 20.752 hours/ns, 13.385 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.466 | 74.466 | 74.466 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075165 | 0.075165 | 0.075165 | 0.0 | 0.10 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.14652 | 0.14652 | 0.14652 | 0.0 | 0.20 Other | | 0.02093 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27895e+06 ave 1.27895e+06 max 1.27895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278952 Ave neighs/atom = 319.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12819.16 -12819.16 -12956.57 -12956.57 265.82799 265.82799 48661.969 48661.969 609.812 609.812 4000 -12821.52 -12821.52 -12967.227 -12967.227 281.87956 281.87956 48651.679 48651.679 403.15799 403.15799 Loop time of 79.4315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.064 hours/ns, 12.589 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.095 | 79.095 | 79.095 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088766 | 0.088766 | 0.088766 | 0.0 | 0.11 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21526 | 0.21526 | 0.21526 | 0.0 | 0.27 Other | | 0.03243 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278852 Ave neighs/atom = 319.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12821.52 -12821.52 -12967.227 -12967.227 281.87956 281.87956 48651.679 48651.679 403.15799 403.15799 5000 -12822.524 -12822.524 -12966.237 -12966.237 278.02168 278.02168 48687.086 48687.086 -327.37905 -327.37905 Loop time of 78.7 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.861 hours/ns, 12.706 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.434 | 78.434 | 78.434 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075096 | 0.075096 | 0.075096 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17225 | 0.17225 | 0.17225 | 0.0 | 0.22 Other | | 0.01884 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27931e+06 ave 1.27931e+06 max 1.27931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279312 Ave neighs/atom = 319.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 269.274600958237, Press = 316.574886943737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12822.524 -12822.524 -12966.237 -12966.237 278.02168 278.02168 48687.086 48687.086 -327.37905 -327.37905 6000 -12818.818 -12818.818 -12960.295 -12960.295 273.69763 273.69763 48731.241 48731.241 -1574.0679 -1574.0679 Loop time of 73.3428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.373 hours/ns, 13.635 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.04 | 73.04 | 73.04 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062904 | 0.062904 | 0.062904 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22079 | 0.22079 | 0.22079 | 0.0 | 0.30 Other | | 0.01909 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27905e+06 ave 1.27905e+06 max 1.27905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279052 Ave neighs/atom = 319.763 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.606785804683, Press = -23.9227869535177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12818.818 -12818.818 -12960.295 -12960.295 273.69763 273.69763 48731.241 48731.241 -1574.0679 -1574.0679 7000 -12822.853 -12822.853 -12963.322 -12963.322 271.7471 271.7471 48643.02 48643.02 656.69869 656.69869 Loop time of 77.1715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.437 hours/ns, 12.958 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.856 | 76.856 | 76.856 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088749 | 0.088749 | 0.088749 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20785 | 0.20785 | 0.20785 | 0.0 | 0.27 Other | | 0.01898 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27877e+06 ave 1.27877e+06 max 1.27877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278772 Ave neighs/atom = 319.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.972927771232, Press = 3.63999596216896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12822.853 -12822.853 -12963.322 -12963.322 271.7471 271.7471 48643.02 48643.02 656.69869 656.69869 8000 -12820.247 -12820.247 -12961.495 -12961.495 273.25408 273.25408 48649.967 48649.967 732.93572 732.93572 Loop time of 76.4612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.239 hours/ns, 13.079 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.18 | 76.18 | 76.18 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061662 | 0.061662 | 0.061662 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18736 | 0.18736 | 0.18736 | 0.0 | 0.25 Other | | 0.03174 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27922e+06 ave 1.27922e+06 max 1.27922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279224 Ave neighs/atom = 319.806 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.776321442221, Press = -8.91484538937168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12820.247 -12820.247 -12961.495 -12961.495 273.25408 273.25408 48649.967 48649.967 732.93572 732.93572 9000 -12820.882 -12820.882 -12962.035 -12962.035 273.06943 273.06943 48677.621 48677.621 -234.41243 -234.41243 Loop time of 76.4334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.231 hours/ns, 13.083 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.139 | 76.139 | 76.139 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074796 | 0.074796 | 0.074796 | 0.0 | 0.10 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18775 | 0.18775 | 0.18775 | 0.0 | 0.25 Other | | 0.03192 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27907e+06 ave 1.27907e+06 max 1.27907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279068 Ave neighs/atom = 319.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.414162313385, Press = -2.18737149940399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12820.882 -12820.882 -12962.035 -12962.035 273.06943 273.06943 48677.621 48677.621 -234.41243 -234.41243 10000 -12822.12 -12822.12 -12963.87 -12963.87 274.22459 274.22459 48715.45 48715.45 -1214.0593 -1214.0593 Loop time of 81.5504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.653 hours/ns, 12.262 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.252 | 81.252 | 81.252 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11506 | 0.11506 | 0.11506 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16442 | 0.16442 | 0.16442 | 0.0 | 0.20 Other | | 0.01913 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27925e+06 ave 1.27925e+06 max 1.27925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279254 Ave neighs/atom = 319.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.806830964038, Press = 0.887079101685876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12822.12 -12822.12 -12963.87 -12963.87 274.22459 274.22459 48715.45 48715.45 -1214.0593 -1214.0593 11000 -12820.645 -12820.645 -12962.22 -12962.22 273.88507 273.88507 48654.002 48654.002 599.7029 599.7029 Loop time of 83.095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.082 hours/ns, 12.034 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.732 | 82.732 | 82.732 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064601 | 0.064601 | 0.064601 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2793 | 0.2793 | 0.2793 | 0.0 | 0.34 Other | | 0.01899 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27882e+06 ave 1.27882e+06 max 1.27882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278818 Ave neighs/atom = 319.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.944497724576, Press = 3.90708747731165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12820.645 -12820.645 -12962.22 -12962.22 273.88507 273.88507 48654.002 48654.002 599.7029 599.7029 12000 -12819.662 -12819.662 -12960.428 -12960.428 272.32221 272.32221 48687.048 48687.048 -290.23607 -290.23607 Loop time of 73.1223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.312 hours/ns, 13.676 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.797 | 72.797 | 72.797 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096334 | 0.096334 | 0.096334 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21066 | 0.21066 | 0.21066 | 0.0 | 0.29 Other | | 0.01866 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27911e+06 ave 1.27911e+06 max 1.27911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279108 Ave neighs/atom = 319.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.252423790342, Press = -2.04449451492537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12819.662 -12819.662 -12960.428 -12960.428 272.32221 272.32221 48687.048 48687.048 -290.23607 -290.23607 13000 -12821.59 -12821.59 -12962.738 -12962.738 273.06004 273.06004 48674.402 48674.402 90.139878 90.139878 Loop time of 80.0914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.248 hours/ns, 12.486 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.813 | 79.813 | 79.813 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062625 | 0.062625 | 0.062625 | 0.0 | 0.08 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1968 | 0.1968 | 0.1968 | 0.0 | 0.25 Other | | 0.01935 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27899e+06 ave 1.27899e+06 max 1.27899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278992 Ave neighs/atom = 319.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.2724420713, Press = -5.54733622831093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12821.59 -12821.59 -12962.738 -12962.738 273.06004 273.06004 48674.402 48674.402 90.139878 90.139878 14000 -12819.372 -12819.372 -12958.999 -12958.999 270.11691 270.11691 48694.197 48694.197 -201.94759 -201.94759 Loop time of 80.8753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.465 hours/ns, 12.365 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.458 | 80.458 | 80.458 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10723 | 0.10723 | 0.10723 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27261 | 0.27261 | 0.27261 | 0.0 | 0.34 Other | | 0.03746 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27905e+06 ave 1.27905e+06 max 1.27905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279054 Ave neighs/atom = 319.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.470964439729, Press = -5.38374926024692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12819.372 -12819.372 -12958.999 -12958.999 270.11691 270.11691 48694.197 48694.197 -201.94759 -201.94759 15000 -12816.254 -12816.254 -12961.707 -12961.707 281.39045 281.39045 48723.459 48723.459 -1299.1373 -1299.1373 Loop time of 75.9156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.138 ns/day, 21.088 hours/ns, 13.173 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.596 | 75.596 | 75.596 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088222 | 0.088222 | 0.088222 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21297 | 0.21297 | 0.21297 | 0.0 | 0.28 Other | | 0.01885 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27873e+06 ave 1.27873e+06 max 1.27873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278732 Ave neighs/atom = 319.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.470859064036, Press = -2.76299189047626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12816.254 -12816.254 -12961.707 -12961.707 281.39045 281.39045 48723.459 48723.459 -1299.1373 -1299.1373 16000 -12821.88 -12821.88 -12961.235 -12961.235 269.59199 269.59199 48697.69 48697.69 -690.64921 -690.64921 Loop time of 87.8966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.416 hours/ns, 11.377 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.501 | 87.501 | 87.501 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1114 | 0.1114 | 0.1114 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.26518 | 0.26518 | 0.26518 | 0.0 | 0.30 Other | | 0.01916 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278850 Ave neighs/atom = 319.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.621764854407, Press = -0.440300174489591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12821.88 -12821.88 -12961.235 -12961.235 269.59199 269.59199 48697.69 48697.69 -690.64921 -690.64921 17000 -12817.063 -12817.063 -12959.342 -12959.342 275.24877 275.24877 48718.825 48718.825 -1063.1281 -1063.1281 Loop time of 87.4931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.988 ns/day, 24.304 hours/ns, 11.429 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.165 | 87.165 | 87.165 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063938 | 0.063938 | 0.063938 | 0.0 | 0.07 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.24404 | 0.24404 | 0.24404 | 0.0 | 0.28 Other | | 0.02045 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278976 Ave neighs/atom = 319.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.650684216237, Press = 2.40440538086382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12817.063 -12817.063 -12959.342 -12959.342 275.24877 275.24877 48718.825 48718.825 -1063.1281 -1063.1281 18000 -12821.588 -12821.588 -12963.698 -12963.698 274.92033 274.92033 48688.102 48688.102 -415.92772 -415.92772 Loop time of 80.562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.378 hours/ns, 12.413 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.248 | 80.248 | 80.248 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076931 | 0.076931 | 0.076931 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19194 | 0.19194 | 0.19194 | 0.0 | 0.24 Other | | 0.04523 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27895e+06 ave 1.27895e+06 max 1.27895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278950 Ave neighs/atom = 319.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.708145506572, Press = 3.12672172876121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12821.588 -12821.588 -12963.698 -12963.698 274.92033 274.92033 48688.102 48688.102 -415.92772 -415.92772 19000 -12818.071 -12818.071 -12965.174 -12965.174 284.58116 284.58116 48663.951 48663.951 182.44615 182.44615 Loop time of 83.1741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.104 hours/ns, 12.023 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.836 | 82.836 | 82.836 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0911 | 0.0911 | 0.0911 | 0.0 | 0.11 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.2153 | 0.2153 | 0.2153 | 0.0 | 0.26 Other | | 0.03209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27892e+06 ave 1.27892e+06 max 1.27892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278922 Ave neighs/atom = 319.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.675452855049, Press = 1.50244959575867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12818.071 -12818.071 -12965.174 -12965.174 284.58116 284.58116 48663.951 48663.951 182.44615 182.44615 20000 -12823.398 -12823.398 -12963.721 -12963.721 271.4639 271.4639 48638.334 48638.334 861.19474 861.19474 Loop time of 83.0617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.073 hours/ns, 12.039 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.726 | 82.726 | 82.726 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062257 | 0.062257 | 0.062257 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25452 | 0.25452 | 0.25452 | 0.0 | 0.31 Other | | 0.01915 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27908e+06 ave 1.27908e+06 max 1.27908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279080 Ave neighs/atom = 319.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.630263651327, Press = -0.746940897761254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12823.398 -12823.398 -12963.721 -12963.721 271.4639 271.4639 48638.334 48638.334 861.19474 861.19474 21000 -12821.532 -12821.532 -12960.581 -12960.581 268.99978 268.99978 48635.362 48635.362 1172.3255 1172.3255 Loop time of 80.6571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.405 hours/ns, 12.398 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.365 | 80.365 | 80.365 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16421 | 0.16421 | 0.16421 | 0.0 | 0.20 Other | | 0.01919 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27924e+06 ave 1.27924e+06 max 1.27924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279236 Ave neighs/atom = 319.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.463905454734, Press = -1.327739181127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12821.532 -12821.532 -12960.581 -12960.581 268.99978 268.99978 48635.362 48635.362 1172.3255 1172.3255 22000 -12821.42 -12821.42 -12959.739 -12959.739 267.58659 267.58659 48662.145 48662.145 447.05171 447.05171 Loop time of 74.5292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.703 hours/ns, 13.418 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.202 | 74.202 | 74.202 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073745 | 0.073745 | 0.073745 | 0.0 | 0.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23465 | 0.23465 | 0.23465 | 0.0 | 0.31 Other | | 0.01921 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27896e+06 ave 1.27896e+06 max 1.27896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278960 Ave neighs/atom = 319.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.472519638997, Press = -1.41256558694178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12821.42 -12821.42 -12959.739 -12959.739 267.58659 267.58659 48662.145 48662.145 447.05171 447.05171 23000 -12824.694 -12824.694 -12964.365 -12964.365 270.20282 270.20282 48701.308 48701.308 -1183.8485 -1183.8485 Loop time of 77.8953 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.638 hours/ns, 12.838 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.61 | 77.61 | 77.61 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097661 | 0.097661 | 0.097661 | 0.0 | 0.13 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16855 | 0.16855 | 0.16855 | 0.0 | 0.22 Other | | 0.01912 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27897e+06 ave 1.27897e+06 max 1.27897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278968 Ave neighs/atom = 319.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.475139650103, Press = -1.79481746986344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12824.694 -12824.694 -12964.365 -12964.365 270.20282 270.20282 48701.308 48701.308 -1183.8485 -1183.8485 24000 -12818.642 -12818.642 -12959.182 -12959.182 271.88412 271.88412 48706.03 48706.03 -950.18861 -950.18861 Loop time of 73.0636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.295 hours/ns, 13.687 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.745 | 72.745 | 72.745 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088403 | 0.088403 | 0.088403 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21063 | 0.21063 | 0.21063 | 0.0 | 0.29 Other | | 0.01903 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27917e+06 ave 1.27917e+06 max 1.27917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279172 Ave neighs/atom = 319.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.382591082028, Press = 0.00381782954086684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12818.642 -12818.642 -12959.182 -12959.182 271.88412 271.88412 48706.03 48706.03 -950.18861 -950.18861 25000 -12822.345 -12822.345 -12961.84 -12961.84 269.86256 269.86256 48665.286 48665.286 155.13244 155.13244 Loop time of 72.8644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.240 hours/ns, 13.724 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.595 | 72.595 | 72.595 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062555 | 0.062555 | 0.062555 | 0.0 | 0.09 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.18692 | 0.18692 | 0.18692 | 0.0 | 0.26 Other | | 0.01972 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27912e+06 ave 1.27912e+06 max 1.27912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279116 Ave neighs/atom = 319.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.362648628174, Press = 0.312234354779813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12822.345 -12822.345 -12961.84 -12961.84 269.86256 269.86256 48665.286 48665.286 155.13244 155.13244 26000 -12816.302 -12816.302 -12958.457 -12958.457 275.00897 275.00897 48675.373 48675.373 197.81746 197.81746 Loop time of 77.3469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.485 hours/ns, 12.929 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.988 | 76.988 | 76.988 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076821 | 0.076821 | 0.076821 | 0.0 | 0.10 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26253 | 0.26253 | 0.26253 | 0.0 | 0.34 Other | | 0.01903 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27909e+06 ave 1.27909e+06 max 1.27909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279094 Ave neighs/atom = 319.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.388198606499, Press = -0.647854800095886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12816.302 -12816.302 -12958.457 -12958.457 275.00897 275.00897 48675.373 48675.373 197.81746 197.81746 27000 -12821.704 -12821.704 -12963.022 -12963.022 273.38893 273.38893 48660.648 48660.648 186.91498 186.91498 Loop time of 73.728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.480 hours/ns, 13.563 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.442 | 73.442 | 73.442 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063254 | 0.063254 | 0.063254 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20309 | 0.20309 | 0.20309 | 0.0 | 0.28 Other | | 0.01982 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27909e+06 ave 1.27909e+06 max 1.27909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279094 Ave neighs/atom = 319.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.44358194395, Press = -0.913196094631206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12821.704 -12821.704 -12963.022 -12963.022 273.38893 273.38893 48660.648 48660.648 186.91498 186.91498 28000 -12817.638 -12817.638 -12960.828 -12960.828 277.01231 277.01231 48683.3 48683.3 -216.18589 -216.18589 Loop time of 76.5752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.271 hours/ns, 13.059 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.208 | 76.208 | 76.208 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077713 | 0.077713 | 0.077713 | 0.0 | 0.10 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.23926 | 0.23926 | 0.23926 | 0.0 | 0.31 Other | | 0.05018 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27912e+06 ave 1.27912e+06 max 1.27912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279118 Ave neighs/atom = 319.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.451864833134, Press = -0.206098664948163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12817.638 -12817.638 -12960.828 -12960.828 277.01231 277.01231 48683.3 48683.3 -216.18589 -216.18589 29000 -12821.441 -12821.441 -12961.14 -12961.14 270.25804 270.25804 48703.905 48703.905 -840.18052 -840.18052 Loop time of 71.4062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.835 hours/ns, 14.004 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.148 | 71.148 | 71.148 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06176 | 0.06176 | 0.06176 | 0.0 | 0.09 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17725 | 0.17725 | 0.17725 | 0.0 | 0.25 Other | | 0.01889 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27906e+06 ave 1.27906e+06 max 1.27906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279058 Ave neighs/atom = 319.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.467739688485, Press = -0.0293781483301754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12821.441 -12821.441 -12961.14 -12961.14 270.25804 270.25804 48703.905 48703.905 -840.18052 -840.18052 30000 -12823.782 -12823.782 -12964.904 -12964.904 273.00961 273.00961 48721.369 48721.369 -1658.7215 -1658.7215 Loop time of 73.3758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.382 hours/ns, 13.628 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.103 | 73.103 | 73.103 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062194 | 0.062194 | 0.062194 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19167 | 0.19167 | 0.19167 | 0.0 | 0.26 Other | | 0.01923 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27896e+06 ave 1.27896e+06 max 1.27896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278962 Ave neighs/atom = 319.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.504187180492, Press = 0.0662928838981538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12823.782 -12823.782 -12964.904 -12964.904 273.00961 273.00961 48721.369 48721.369 -1658.7215 -1658.7215 31000 -12819.549 -12819.549 -12961.338 -12961.338 274.29931 274.29931 48718.151 48718.151 -1206.7992 -1206.7992 Loop time of 74.0025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.556 hours/ns, 13.513 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.684 | 73.684 | 73.684 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062218 | 0.062218 | 0.062218 | 0.0 | 0.08 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22398 | 0.22398 | 0.22398 | 0.0 | 0.30 Other | | 0.03196 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27913e+06 ave 1.27913e+06 max 1.27913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279130 Ave neighs/atom = 319.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.428389980614, Press = 1.77609570909347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12819.549 -12819.549 -12961.338 -12961.338 274.29931 274.29931 48718.151 48718.151 -1206.7992 -1206.7992 32000 -12822.325 -12822.325 -12961.947 -12961.947 270.10805 270.10805 48645.263 48645.263 820.5248 820.5248 Loop time of 65.3098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.142 hours/ns, 15.312 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.046 | 65.046 | 65.046 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079542 | 0.079542 | 0.079542 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16501 | 0.16501 | 0.16501 | 0.0 | 0.25 Other | | 0.01898 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.279e+06 ave 1.279e+06 max 1.279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278998 Ave neighs/atom = 319.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.388541631516, Press = 1.11460519599657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12822.325 -12822.325 -12961.947 -12961.947 270.10805 270.10805 48645.263 48645.263 820.5248 820.5248 33000 -12817.684 -12817.684 -12958.565 -12958.565 272.54392 272.54392 48655.959 48655.959 835.32856 835.32856 Loop time of 62.6558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.379 ns/day, 17.404 hours/ns, 15.960 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.423 | 62.423 | 62.423 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062397 | 0.062397 | 0.062397 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15149 | 0.15149 | 0.15149 | 0.0 | 0.24 Other | | 0.01903 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27919e+06 ave 1.27919e+06 max 1.27919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279190 Ave neighs/atom = 319.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.357361517284, Press = 0.386820316825975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12817.684 -12817.684 -12958.565 -12958.565 272.54392 272.54392 48655.959 48655.959 835.32856 835.32856 34000 -12822.907 -12822.907 -12963.707 -12963.707 272.38608 272.38608 48632.013 48632.013 1077.6978 1077.6978 Loop time of 63.776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.716 hours/ns, 15.680 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.532 | 63.532 | 63.532 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061713 | 0.061713 | 0.061713 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16375 | 0.16375 | 0.16375 | 0.0 | 0.26 Other | | 0.01885 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27905e+06 ave 1.27905e+06 max 1.27905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279054 Ave neighs/atom = 319.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.349313165139, Press = 0.540989561477751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12822.907 -12822.907 -12963.707 -12963.707 272.38608 272.38608 48632.013 48632.013 1077.6978 1077.6978 35000 -12817.235 -12817.235 -12960.454 -12960.454 277.06757 277.06757 48619.693 48619.693 1701.1112 1701.1112 Loop time of 59.0221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.395 hours/ns, 16.943 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.78 | 58.78 | 58.78 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061107 | 0.061107 | 0.061107 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16272 | 0.16272 | 0.16272 | 0.0 | 0.28 Other | | 0.01865 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27925e+06 ave 1.27925e+06 max 1.27925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279246 Ave neighs/atom = 319.812 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.398251003475, Press = 0.813341652748395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12817.235 -12817.235 -12960.454 -12960.454 277.06757 277.06757 48619.693 48619.693 1701.1112 1701.1112 36000 -12822.22 -12822.22 -12962.996 -12962.996 272.33956 272.33956 48581.512 48581.512 2770.9474 2770.9474 Loop time of 60.1597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.711 hours/ns, 16.622 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.916 | 59.916 | 59.916 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062005 | 0.062005 | 0.062005 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1629 | 0.1629 | 0.1629 | 0.0 | 0.27 Other | | 0.01887 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27909e+06 ave 1.27909e+06 max 1.27909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279094 Ave neighs/atom = 319.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.395540402688, Press = 0.11976418086294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12822.22 -12822.22 -12962.996 -12962.996 272.33956 272.33956 48581.512 48581.512 2770.9474 2770.9474 37000 -12822.289 -12822.289 -12960.797 -12960.797 267.95329 267.95329 48636.707 48636.707 1100.1239 1100.1239 Loop time of 61.4299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.064 hours/ns, 16.279 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.184 | 61.184 | 61.184 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062006 | 0.062006 | 0.062006 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16454 | 0.16454 | 0.16454 | 0.0 | 0.27 Other | | 0.01895 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27915e+06 ave 1.27915e+06 max 1.27915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279146 Ave neighs/atom = 319.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.414372866741, Press = -0.385025718846422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12822.289 -12822.289 -12960.797 -12960.797 267.95329 267.95329 48636.707 48636.707 1100.1239 1100.1239 38000 -12820.5 -12820.5 -12961.425 -12961.425 272.6282 272.6282 48694.085 48694.085 -577.24204 -577.24204 Loop time of 64.7672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.991 hours/ns, 15.440 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.522 | 64.522 | 64.522 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062026 | 0.062026 | 0.062026 | 0.0 | 0.10 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.23 Other | | 0.03197 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27915e+06 ave 1.27915e+06 max 1.27915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279146 Ave neighs/atom = 319.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.449622878313, Press = -0.1742924625554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12820.5 -12820.5 -12961.425 -12961.425 272.6282 272.6282 48694.085 48694.085 -577.24204 -577.24204 39000 -12821.749 -12821.749 -12963.809 -12963.809 274.8249 274.8249 48694.558 48694.558 -699.07438 -699.07438 Loop time of 61.6177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.116 hours/ns, 16.229 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.372 | 61.372 | 61.372 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063565 | 0.063565 | 0.063565 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16345 | 0.16345 | 0.16345 | 0.0 | 0.27 Other | | 0.01889 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278976 Ave neighs/atom = 319.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.491274564018, Press = -0.100176926378728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12821.749 -12821.749 -12963.809 -12963.809 274.8249 274.8249 48694.558 48694.558 -699.07438 -699.07438 40000 -12819.467 -12819.467 -12959.679 -12959.679 271.24968 271.24968 48693.634 48693.634 -360.77845 -360.77845 Loop time of 65.1489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.097 hours/ns, 15.349 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.911 | 64.911 | 64.911 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06742 | 0.06742 | 0.06742 | 0.0 | 0.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15142 | 0.15142 | 0.15142 | 0.0 | 0.23 Other | | 0.01902 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27905e+06 ave 1.27905e+06 max 1.27905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279052 Ave neighs/atom = 319.763 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.490778648237, Press = 0.038059364648214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12819.467 -12819.467 -12959.679 -12959.679 271.24968 271.24968 48693.634 48693.634 -360.77845 -360.77845 41000 -12817.843 -12817.843 -12959.728 -12959.728 274.48706 274.48706 48699.675 48699.675 -656.63625 -656.63625 Loop time of 63.07 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.519 hours/ns, 15.855 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.84 | 62.84 | 62.84 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061568 | 0.061568 | 0.061568 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.24 Other | | 0.01878 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27891e+06 ave 1.27891e+06 max 1.27891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278914 Ave neighs/atom = 319.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.455487286483, Press = 0.588271156102467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12817.843 -12817.843 -12959.728 -12959.728 274.48706 274.48706 48699.675 48699.675 -656.63625 -656.63625 42000 -12824.613 -12824.613 -12963.232 -12963.232 268.16886 268.16886 48698.425 48698.425 -963.41503 -963.41503 Loop time of 58.4703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.242 hours/ns, 17.103 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.241 | 58.241 | 58.241 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061117 | 0.061117 | 0.061117 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.26 Other | | 0.01873 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27914e+06 ave 1.27914e+06 max 1.27914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279142 Ave neighs/atom = 319.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.444689011177, Press = 1.07907033255221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12824.613 -12824.613 -12963.232 -12963.232 268.16886 268.16886 48698.425 48698.425 -963.41503 -963.41503 43000 -12819.31 -12819.31 -12961.309 -12961.309 274.70671 274.70671 48675.643 48675.643 22.252425 22.252425 Loop time of 56.9911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.831 hours/ns, 17.547 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.763 | 56.763 | 56.763 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061039 | 0.061039 | 0.061039 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.26 Other | | 0.01867 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27909e+06 ave 1.27909e+06 max 1.27909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279090 Ave neighs/atom = 319.772 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.410142715186, Press = 1.53450084886418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12819.31 -12819.31 -12961.309 -12961.309 274.70671 274.70671 48675.643 48675.643 22.252425 22.252425 44000 -12817.763 -12817.763 -12960.26 -12960.26 275.67023 275.67023 48658.281 48658.281 644.49258 644.49258 Loop time of 59.0598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.405 hours/ns, 16.932 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.828 | 58.828 | 58.828 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062188 | 0.062188 | 0.062188 | 0.0 | 0.11 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.25 Other | | 0.01891 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278982 Ave neighs/atom = 319.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.39582904627, Press = 0.931920941455493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12817.763 -12817.763 -12960.26 -12960.26 275.67023 275.67023 48658.281 48658.281 644.49258 644.49258 45000 -12822.699 -12822.699 -12963.464 -12963.464 272.3197 272.3197 48647.561 48647.561 700.7833 700.7833 Loop time of 56.1795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.538 ns/day, 15.605 hours/ns, 17.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.953 | 55.953 | 55.953 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06013 | 0.06013 | 0.06013 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14758 | 0.14758 | 0.14758 | 0.0 | 0.26 Other | | 0.01847 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278976 Ave neighs/atom = 319.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.425613831032, Press = 0.251136879539954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12822.699 -12822.699 -12963.464 -12963.464 272.3197 272.3197 48647.561 48647.561 700.7833 700.7833 46000 -12818.071 -12818.071 -12959.901 -12959.901 274.37865 274.37865 48636.448 48636.448 1207.8782 1207.8782 Loop time of 55.2354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.343 hours/ns, 18.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.011 | 55.011 | 55.011 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059983 | 0.059983 | 0.059983 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14572 | 0.14572 | 0.14572 | 0.0 | 0.26 Other | | 0.01824 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27916e+06 ave 1.27916e+06 max 1.27916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279160 Ave neighs/atom = 319.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.400345991081, Press = 0.416913575128277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12818.071 -12818.071 -12959.901 -12959.901 274.37865 274.37865 48636.448 48636.448 1207.8782 1207.8782 47000 -12819.697 -12819.697 -12963.935 -12963.935 279.03661 279.03661 48638.122 48638.122 1018.5754 1018.5754 Loop time of 55.8271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.508 hours/ns, 17.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.602 | 55.602 | 55.602 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060091 | 0.060091 | 0.060091 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14667 | 0.14667 | 0.14667 | 0.0 | 0.26 Other | | 0.01823 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27903e+06 ave 1.27903e+06 max 1.27903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279032 Ave neighs/atom = 319.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.393908804629, Press = -0.0891584751017527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12819.697 -12819.697 -12963.935 -12963.935 279.03661 279.03661 48638.122 48638.122 1018.5754 1018.5754 48000 -12822.393 -12822.393 -12962.65 -12962.65 271.33639 271.33639 48633.341 48633.341 1163.6542 1163.6542 Loop time of 55.472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.409 hours/ns, 18.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.248 | 55.248 | 55.248 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059794 | 0.059794 | 0.059794 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14621 | 0.14621 | 0.14621 | 0.0 | 0.26 Other | | 0.01827 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27912e+06 ave 1.27912e+06 max 1.27912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279120 Ave neighs/atom = 319.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.404520351657, Press = -0.060153321175332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12822.393 -12822.393 -12962.65 -12962.65 271.33639 271.33639 48633.341 48633.341 1163.6542 1163.6542 49000 -12819.352 -12819.352 -12961.888 -12961.888 275.7447 275.7447 48644.613 48644.613 854.36129 854.36129 Loop time of 54.8354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.232 hours/ns, 18.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.611 | 54.611 | 54.611 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059998 | 0.059998 | 0.059998 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1458 | 0.1458 | 0.1458 | 0.0 | 0.27 Other | | 0.01814 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2792e+06 ave 1.2792e+06 max 1.2792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279202 Ave neighs/atom = 319.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408478072252, Press = 0.17805731834029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12819.352 -12819.352 -12961.888 -12961.888 275.7447 275.7447 48644.613 48644.613 854.36129 854.36129 50000 -12821.911 -12821.911 -12964.421 -12964.421 275.69404 275.69404 48633.364 48633.364 1153.5111 1153.5111 Loop time of 56.1145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.587 hours/ns, 17.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.889 | 55.889 | 55.889 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060349 | 0.060349 | 0.060349 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14721 | 0.14721 | 0.14721 | 0.0 | 0.26 Other | | 0.01835 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27909e+06 ave 1.27909e+06 max 1.27909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279092 Ave neighs/atom = 319.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.397606250741, Press = -0.474693687855519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12821.911 -12821.911 -12964.421 -12964.421 275.69404 275.69404 48633.364 48633.364 1153.5111 1153.5111 51000 -12819.178 -12819.178 -12960.722 -12960.722 273.8268 273.8268 48654.334 48654.334 753.4458 753.4458 Loop time of 55.6225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.451 hours/ns, 17.978 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.397 | 55.397 | 55.397 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059869 | 0.059869 | 0.059869 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.27 Other | | 0.0182 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27924e+06 ave 1.27924e+06 max 1.27924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279236 Ave neighs/atom = 319.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.422660267973, Press = -0.661261519828875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12819.178 -12819.178 -12960.722 -12960.722 273.8268 273.8268 48654.334 48654.334 753.4458 753.4458 52000 -12823.156 -12823.156 -12963.12 -12963.12 270.76978 270.76978 48705.44 48705.44 -942.21721 -942.21721 Loop time of 55.8647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.547 ns/day, 15.518 hours/ns, 17.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.639 | 55.639 | 55.639 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060122 | 0.060122 | 0.060122 | 0.0 | 0.11 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14712 | 0.14712 | 0.14712 | 0.0 | 0.26 Other | | 0.01841 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27895e+06 ave 1.27895e+06 max 1.27895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278950 Ave neighs/atom = 319.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.448271617725, Press = -1.12461364445923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12823.156 -12823.156 -12963.12 -12963.12 270.76978 270.76978 48705.44 48705.44 -942.21721 -942.21721 53000 -12820.178 -12820.178 -12962.835 -12962.835 275.97985 275.97985 48724.232 48724.232 -1502.0316 -1502.0316 Loop time of 55.9116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.531 hours/ns, 17.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.684 | 55.684 | 55.684 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060826 | 0.060826 | 0.060826 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14706 | 0.14706 | 0.14706 | 0.0 | 0.26 Other | | 0.01981 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27896e+06 ave 1.27896e+06 max 1.27896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278962 Ave neighs/atom = 319.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.45196198295, Press = -0.549263807110052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12820.178 -12820.178 -12962.835 -12962.835 275.97985 275.97985 48724.232 48724.232 -1502.0316 -1502.0316 54000 -12821.082 -12821.082 -12962.56 -12962.56 273.69909 273.69909 48693.14 48693.14 -575.9618 -575.9618 Loop time of 55.4123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.392 hours/ns, 18.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.188 | 55.188 | 55.188 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059929 | 0.059929 | 0.059929 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14653 | 0.14653 | 0.14653 | 0.0 | 0.26 Other | | 0.01823 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27901e+06 ave 1.27901e+06 max 1.27901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279012 Ave neighs/atom = 319.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.412234334561, Press = 0.263247686969906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12821.082 -12821.082 -12962.56 -12962.56 273.69909 273.69909 48693.14 48693.14 -575.9618 -575.9618 55000 -12820.566 -12820.566 -12962.792 -12962.792 275.14608 275.14608 48713.79 48713.79 -1041.5217 -1041.5217 Loop time of 55.5187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.422 hours/ns, 18.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.294 | 55.294 | 55.294 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059966 | 0.059966 | 0.059966 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14655 | 0.14655 | 0.14655 | 0.0 | 0.26 Other | | 0.01814 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27896e+06 ave 1.27896e+06 max 1.27896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278962 Ave neighs/atom = 319.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.418523749161, Press = 0.715164662627119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12820.566 -12820.566 -12962.792 -12962.792 275.14608 275.14608 48713.79 48713.79 -1041.5217 -1041.5217 56000 -12826.998 -12826.998 -12965.218 -12965.218 267.39685 267.39685 48681.194 48681.194 -337.96591 -337.96591 Loop time of 55.4575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.405 hours/ns, 18.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.233 | 55.233 | 55.233 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059894 | 0.059894 | 0.059894 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14633 | 0.14633 | 0.14633 | 0.0 | 0.26 Other | | 0.01814 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27895e+06 ave 1.27895e+06 max 1.27895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278948 Ave neighs/atom = 319.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.383976391033, Press = 1.0648624600157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12826.998 -12826.998 -12965.218 -12965.218 267.39685 267.39685 48681.194 48681.194 -337.96591 -337.96591 57000 -12818.12 -12818.12 -12962.427 -12962.427 279.17194 279.17194 48648.764 48648.764 857.21033 857.21033 Loop time of 56.0108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.543 ns/day, 15.559 hours/ns, 17.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.786 | 55.786 | 55.786 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060018 | 0.060018 | 0.060018 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14683 | 0.14683 | 0.14683 | 0.0 | 0.26 Other | | 0.01825 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27913e+06 ave 1.27913e+06 max 1.27913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279130 Ave neighs/atom = 319.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.35599568252, Press = 1.26880179157665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12818.12 -12818.12 -12962.427 -12962.427 279.17194 279.17194 48648.764 48648.764 857.21033 857.21033 58000 -12820.064 -12820.064 -12960.461 -12960.461 271.60799 271.60799 48628.643 48628.643 1512.1695 1512.1695 Loop time of 54.8521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.237 hours/ns, 18.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.628 | 54.628 | 54.628 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059623 | 0.059623 | 0.059623 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14637 | 0.14637 | 0.14637 | 0.0 | 0.27 Other | | 0.01817 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27912e+06 ave 1.27912e+06 max 1.27912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279116 Ave neighs/atom = 319.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.361226404744, Press = 0.737632249110583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12820.064 -12820.064 -12960.461 -12960.461 271.60799 271.60799 48628.643 48628.643 1512.1695 1512.1695 59000 -12821.752 -12821.752 -12962.004 -12962.004 271.3265 271.3265 48643.527 48643.527 1005.0943 1005.0943 Loop time of 55.466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.407 hours/ns, 18.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.242 | 55.242 | 55.242 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059965 | 0.059965 | 0.059965 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14623 | 0.14623 | 0.14623 | 0.0 | 0.26 Other | | 0.01815 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27901e+06 ave 1.27901e+06 max 1.27901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279012 Ave neighs/atom = 319.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.389950193547, Press = 0.260355338842031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12821.752 -12821.752 -12962.004 -12962.004 271.3265 271.3265 48643.527 48643.527 1005.0943 1005.0943 60000 -12822.109 -12822.109 -12962.966 -12962.966 272.49737 272.49737 48629.826 48629.826 1361.4692 1361.4692 Loop time of 55.7645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.490 hours/ns, 17.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.539 | 55.539 | 55.539 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060057 | 0.060057 | 0.060057 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14669 | 0.14669 | 0.14669 | 0.0 | 0.26 Other | | 0.01831 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27893e+06 ave 1.27893e+06 max 1.27893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278934 Ave neighs/atom = 319.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.406277304952, Press = 0.214182118062768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12822.109 -12822.109 -12962.966 -12962.966 272.49737 272.49737 48629.826 48629.826 1361.4692 1361.4692 61000 -12824.412 -12824.412 -12964.125 -12964.125 270.28413 270.28413 48644.384 48644.384 860.50224 860.50224 Loop time of 54.9991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.278 hours/ns, 18.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.776 | 54.776 | 54.776 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059685 | 0.059685 | 0.059685 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14574 | 0.14574 | 0.14574 | 0.0 | 0.26 Other | | 0.01811 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2791e+06 ave 1.2791e+06 max 1.2791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279104 Ave neighs/atom = 319.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.414201465974, Press = -0.185158152306262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12824.412 -12824.412 -12964.125 -12964.125 270.28413 270.28413 48644.384 48644.384 860.50224 860.50224 62000 -12819.384 -12819.384 -12963.362 -12963.362 278.53599 278.53599 48665.66 48665.66 328.21939 328.21939 Loop time of 54.9888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.275 hours/ns, 18.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.765 | 54.765 | 54.765 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059584 | 0.059584 | 0.059584 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14578 | 0.14578 | 0.14578 | 0.0 | 0.27 Other | | 0.01814 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2791e+06 ave 1.2791e+06 max 1.2791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279098 Ave neighs/atom = 319.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.400357723905, Press = -0.265448670602596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12819.384 -12819.384 -12963.362 -12963.362 278.53599 278.53599 48665.66 48665.66 328.21939 328.21939 63000 -12824.694 -12824.694 -12964.81 -12964.81 271.06442 271.06442 48669.374 48669.374 55.581117 55.581117 Loop time of 55.1573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.321 hours/ns, 18.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.933 | 54.933 | 54.933 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059916 | 0.059916 | 0.059916 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1465 | 0.1465 | 0.1465 | 0.0 | 0.27 Other | | 0.01812 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27904e+06 ave 1.27904e+06 max 1.27904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279042 Ave neighs/atom = 319.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.374195976534, Press = -0.989448573094262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12824.694 -12824.694 -12964.81 -12964.81 271.06442 271.06442 48669.374 48669.374 55.581117 55.581117 64000 -12817.468 -12817.468 -12958.812 -12958.812 273.44032 273.44032 48700.44 48700.44 -345.40475 -345.40475 Loop time of 54.8928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.248 hours/ns, 18.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.669 | 54.669 | 54.669 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059587 | 0.059587 | 0.059587 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14591 | 0.14591 | 0.14591 | 0.0 | 0.27 Other | | 0.01804 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27899e+06 ave 1.27899e+06 max 1.27899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278990 Ave neighs/atom = 319.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.376660300775, Press = -0.82313594413282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12817.468 -12817.468 -12958.812 -12958.812 273.44032 273.44032 48700.44 48700.44 -345.40475 -345.40475 65000 -12821.326 -12821.326 -12963.612 -12963.612 275.26218 275.26218 48710.746 48710.746 -1073.8125 -1073.8125 Loop time of 57.0361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.515 ns/day, 15.843 hours/ns, 17.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.808 | 56.808 | 56.808 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060787 | 0.060787 | 0.060787 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14826 | 0.14826 | 0.14826 | 0.0 | 0.26 Other | | 0.01854 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27887e+06 ave 1.27887e+06 max 1.27887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278872 Ave neighs/atom = 319.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.375628550054, Press = -0.253548580627266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12821.326 -12821.326 -12963.612 -12963.612 275.26218 275.26218 48710.746 48710.746 -1073.8125 -1073.8125 66000 -12818.201 -12818.201 -12960.909 -12960.909 276.0778 276.0778 48730.062 48730.062 -1553.8257 -1553.8257 Loop time of 54.3321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.092 hours/ns, 18.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.109 | 54.109 | 54.109 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059854 | 0.059854 | 0.059854 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14515 | 0.14515 | 0.14515 | 0.0 | 0.27 Other | | 0.01819 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27902e+06 ave 1.27902e+06 max 1.27902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279018 Ave neighs/atom = 319.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.369442887581, Press = 0.0450195274453226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12818.201 -12818.201 -12960.909 -12960.909 276.0778 276.0778 48730.062 48730.062 -1553.8257 -1553.8257 67000 -12822.412 -12822.412 -12964.466 -12964.466 274.81252 274.81252 48707.989 48707.989 -1005.6043 -1005.6043 Loop time of 55.2518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.348 hours/ns, 18.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.027 | 55.027 | 55.027 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059985 | 0.059985 | 0.059985 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14607 | 0.14607 | 0.14607 | 0.0 | 0.26 Other | | 0.01824 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27893e+06 ave 1.27893e+06 max 1.27893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278930 Ave neighs/atom = 319.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.365405056956, Press = 0.0403683898896382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12822.412 -12822.412 -12964.466 -12964.466 274.81252 274.81252 48707.989 48707.989 -1005.6043 -1005.6043 68000 -12819.481 -12819.481 -12960.312 -12960.312 272.44889 272.44889 48692.555 48692.555 -533.23046 -533.23046 Loop time of 54.3823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.106 hours/ns, 18.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.161 | 54.161 | 54.161 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05915 | 0.05915 | 0.05915 | 0.0 | 0.11 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14436 | 0.14436 | 0.14436 | 0.0 | 0.27 Other | | 0.01793 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27894e+06 ave 1.27894e+06 max 1.27894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278944 Ave neighs/atom = 319.736 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 48675.1393317585 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0