# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.633761629462242*${_u_distance} variable latticeconst_converted equal 3.633761629462242*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63376162946224 Lattice spacing in x,y,z = 3.63376 3.63376 3.63376 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3376 36.3376 36.3376) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000439167 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000 pair_coeff * * Cu 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 47981.0009909436 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47981.0009909436/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47981.0009909436/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47981.0009909436/(1*1*${_u_distance}) variable V0_metal equal 47981.0009909436/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47981.0009909436*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47981.0009909436 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16243.209 -16243.209 -16405.08 -16405.08 313.15 313.15 47981.001 47981.001 3603.47 3603.47 1000 -16071.556 -16071.556 -16232.324 -16232.324 311.01654 311.01654 48611.436 48611.436 -1193.955 -1193.955 Loop time of 2941.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.029 ns/day, 817.201 hours/ns, 0.340 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2941.7 | 2941.7 | 2941.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036071 | 0.036071 | 0.036071 | 0.0 | 0.00 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.21111 | 0.21111 | 0.21111 | 0.0 | 0.01 Other | | 0.01846 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16071.556 -16071.556 -16232.324 -16232.324 311.01654 311.01654 48611.436 48611.436 -1193.955 -1193.955 2000 -16084.428 -16084.428 -16248.258 -16248.258 316.93936 316.93936 48509.072 48509.072 600.59438 600.59438 Loop time of 2820.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.031 ns/day, 783.443 hours/ns, 0.355 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2820 | 2820 | 2820 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055813 | 0.055813 | 0.055813 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.33993 | 0.33993 | 0.33993 | 0.0 | 0.01 Other | | 0.03833 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312542 ave 312542 max 312542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312542 Ave neighs/atom = 78.1355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16084.428 -16084.428 -16248.258 -16248.258 316.93936 316.93936 48509.072 48509.072 600.59438 600.59438 3000 -16079.115 -16079.115 -16244.462 -16244.462 319.87418 319.87418 48557.333 48557.333 -391.98908 -391.98908 Loop time of 2763.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.031 ns/day, 767.592 hours/ns, 0.362 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2763 | 2763 | 2763 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035915 | 0.035915 | 0.035915 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30416 | 0.30416 | 0.30416 | 0.0 | 0.01 Other | | 0.01832 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312568 ave 312568 max 312568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312568 Ave neighs/atom = 78.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16079.115 -16079.115 -16244.462 -16244.462 319.87418 319.87418 48557.333 48557.333 -391.98908 -391.98908 4000 -16081.093 -16081.093 -16239.399 -16239.399 306.25498 306.25498 48517.162 48517.162 976.77932 976.77932 Loop time of 2589.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.033 ns/day, 719.277 hours/ns, 0.386 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2589.1 | 2589.1 | 2589.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075991 | 0.075991 | 0.075991 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18975 | 0.18975 | 0.18975 | 0.0 | 0.01 Other | | 0.03845 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312410 ave 312410 max 312410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312410 Ave neighs/atom = 78.1025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16081.093 -16081.093 -16239.399 -16239.399 306.25498 306.25498 48517.162 48517.162 976.77932 976.77932 5000 -16082.82 -16082.82 -16244.989 -16244.989 313.72778 313.72778 48561.49 48561.49 -739.29911 -739.29911 Loop time of 2428.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 674.468 hours/ns, 0.412 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2427.8 | 2427.8 | 2427.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075753 | 0.075753 | 0.075753 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1896 | 0.1896 | 0.1896 | 0.0 | 0.01 Other | | 0.03827 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312504 ave 312504 max 312504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312504 Ave neighs/atom = 78.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.927625648351, Press = -226.351104301517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16082.82 -16082.82 -16244.989 -16244.989 313.72778 313.72778 48561.49 48561.49 -739.29911 -739.29911 6000 -16077.069 -16077.069 -16242.053 -16242.053 319.17155 319.17155 48502.439 48502.439 1391.798 1391.798 Loop time of 2410.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 669.479 hours/ns, 0.415 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2409.8 | 2409.8 | 2409.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035949 | 0.035949 | 0.035949 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21487 | 0.21487 | 0.21487 | 0.0 | 0.01 Other | | 0.03828 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312550 ave 312550 max 312550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312550 Ave neighs/atom = 78.1375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.959410323745, Press = 17.5745257226752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16077.069 -16077.069 -16242.053 -16242.053 319.17155 319.17155 48502.439 48502.439 1391.798 1391.798 7000 -16083.389 -16083.389 -16243.186 -16243.186 309.1392 309.1392 48578.516 48578.516 -1120.6599 -1120.6599 Loop time of 2404.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 667.877 hours/ns, 0.416 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2404 | 2404 | 2404 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096178 | 0.096178 | 0.096178 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19543 | 0.19543 | 0.19543 | 0.0 | 0.01 Other | | 0.0184 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312530 ave 312530 max 312530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312530 Ave neighs/atom = 78.1325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.000472487836, Press = -36.8470085308206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16083.389 -16083.389 -16243.186 -16243.186 309.1392 309.1392 48578.516 48578.516 -1120.6599 -1120.6599 8000 -16079.922 -16079.922 -16243.165 -16243.165 315.80363 315.80363 48542.889 48542.889 -12.07879 -12.07879 Loop time of 2400.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 666.910 hours/ns, 0.417 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2400.6 | 2400.6 | 2400.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055873 | 0.055873 | 0.055873 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15444 | 0.15444 | 0.15444 | 0.0 | 0.01 Other | | 0.01823 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312580 ave 312580 max 312580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312580 Ave neighs/atom = 78.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.948532510008, Press = 13.8910605761653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16079.922 -16079.922 -16243.165 -16243.165 315.80363 315.80363 48542.889 48542.889 -12.07879 -12.07879 9000 -16081.34 -16081.34 -16246.119 -16246.119 318.77586 318.77586 48532.738 48532.738 100.22677 100.22677 Loop time of 2411.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 669.988 hours/ns, 0.415 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2411.6 | 2411.6 | 2411.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055837 | 0.055837 | 0.055837 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21739 | 0.21739 | 0.21739 | 0.0 | 0.01 Other | | 0.0384 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312524 ave 312524 max 312524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312524 Ave neighs/atom = 78.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.037557722263, Press = -5.98958418861633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16081.34 -16081.34 -16246.119 -16246.119 318.77586 318.77586 48532.738 48532.738 100.22677 100.22677 10000 -16074.124 -16074.124 -16238.694 -16238.694 318.37116 318.37116 48577.327 48577.327 -612.11737 -612.11737 Loop time of 2516.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.034 ns/day, 698.957 hours/ns, 0.397 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2516 | 2516 | 2516 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038023 | 0.038023 | 0.038023 | 0.0 | 0.00 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.20004 | 0.20004 | 0.20004 | 0.0 | 0.01 Other | | 0.03907 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312524 ave 312524 max 312524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312524 Ave neighs/atom = 78.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.297302505033, Press = -1.83132124229433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16074.124 -16074.124 -16238.694 -16238.694 318.37116 318.37116 48577.327 48577.327 -612.11737 -612.11737 11000 -16084.632 -16084.632 -16244.182 -16244.182 308.66011 308.66011 48527.979 48527.979 305.50002 305.50002 Loop time of 2329.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.037 ns/day, 647.071 hours/ns, 0.429 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2329.1 | 2329.1 | 2329.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057497 | 0.057497 | 0.057497 | 0.0 | 0.00 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.21901 | 0.21901 | 0.21901 | 0.0 | 0.01 Other | | 0.04011 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312452 ave 312452 max 312452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312452 Ave neighs/atom = 78.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.445851030135, Press = 3.04631946975958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16084.632 -16084.632 -16244.182 -16244.182 308.66011 308.66011 48527.979 48527.979 305.50002 305.50002 12000 -16079.951 -16079.951 -16240.829 -16240.829 311.22892 311.22892 48554.022 48554.022 -212.82793 -212.82793 Loop time of 2216.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 615.812 hours/ns, 0.451 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2216.7 | 2216.7 | 2216.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035832 | 0.035832 | 0.035832 | 0.0 | 0.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20575 | 0.20575 | 0.20575 | 0.0 | 0.01 Other | | 0.01815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312488 ave 312488 max 312488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312488 Ave neighs/atom = 78.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.271371715448, Press = -10.3126220580688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16079.951 -16079.951 -16240.829 -16240.829 311.22892 311.22892 48554.022 48554.022 -212.82793 -212.82793 13000 -16082.203 -16082.203 -16245.14 -16245.14 315.21203 315.21203 48545.143 48545.143 -269.8372 -269.8372 Loop time of 2244.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 623.585 hours/ns, 0.445 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2244.6 | 2244.6 | 2244.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03595 | 0.03595 | 0.03595 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19408 | 0.19408 | 0.19408 | 0.0 | 0.01 Other | | 0.03817 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312490 ave 312490 max 312490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312490 Ave neighs/atom = 78.1225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.427009664567, Press = 6.85527591865414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16082.203 -16082.203 -16245.14 -16245.14 315.21203 315.21203 48545.143 48545.143 -269.8372 -269.8372 14000 -16077.235 -16077.235 -16244.306 -16244.306 323.20909 323.20909 48524.789 48524.789 572.99473 572.99473 Loop time of 2331.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.037 ns/day, 647.521 hours/ns, 0.429 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2330.8 | 2330.8 | 2330.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087583 | 0.087583 | 0.087583 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2 | 0.2 | 0.2 | 0.0 | 0.01 Other | | 0.01918 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312540 ave 312540 max 312540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312540 Ave neighs/atom = 78.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.372987787335, Press = -4.79643662017522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16077.235 -16077.235 -16244.306 -16244.306 323.20909 323.20909 48524.789 48524.789 572.99473 572.99473 15000 -16081.637 -16081.637 -16243.25 -16243.25 312.65147 312.65147 48581.991 48581.991 -1218.9456 -1218.9456 Loop time of 2229.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.189 hours/ns, 0.449 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2228.8 | 2228.8 | 2228.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05586 | 0.05586 | 0.05586 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17499 | 0.17499 | 0.17499 | 0.0 | 0.01 Other | | 0.01821 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312486 ave 312486 max 312486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312486 Ave neighs/atom = 78.1215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.493387944403, Press = 0.489781881993721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16081.637 -16081.637 -16243.25 -16243.25 312.65147 312.65147 48581.991 48581.991 -1218.9456 -1218.9456 16000 -16074.94 -16074.94 -16239.903 -16239.903 319.13275 319.13275 48526.956 48526.956 837.94393 837.94393 Loop time of 2232.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.259 hours/ns, 0.448 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2232.6 | 2232.6 | 2232.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036163 | 0.036163 | 0.036163 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26645 | 0.26645 | 0.26645 | 0.0 | 0.01 Other | | 0.03826 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312450 ave 312450 max 312450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312450 Ave neighs/atom = 78.1125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.517926940356, Press = -0.161913577091441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16074.94 -16074.94 -16239.903 -16239.903 319.13275 319.13275 48526.956 48526.956 837.94393 837.94393 17000 -16081.003 -16081.003 -16243.516 -16243.516 314.39227 314.39227 48598.707 48598.707 -1673.3997 -1673.3997 Loop time of 2212.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 614.551 hours/ns, 0.452 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2212.1 | 2212.1 | 2212.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035751 | 0.035751 | 0.035751 | 0.0 | 0.00 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.21496 | 0.21496 | 0.21496 | 0.0 | 0.01 Other | | 0.0183 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312466 ave 312466 max 312466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312466 Ave neighs/atom = 78.1165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.660069386081, Press = 0.213285118075693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16081.003 -16081.003 -16243.516 -16243.516 314.39227 314.39227 48598.707 48598.707 -1673.3997 -1673.3997 18000 -16078.81 -16078.81 -16241.324 -16241.324 314.39389 314.39389 48428.703 48428.703 3594.4334 3594.4334 Loop time of 2250.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 625.204 hours/ns, 0.444 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2250.4 | 2250.4 | 2250.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035867 | 0.035867 | 0.035867 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2343 | 0.2343 | 0.2343 | 0.0 | 0.01 Other | | 0.03813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312398 ave 312398 max 312398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312398 Ave neighs/atom = 78.0995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.597890552808, Press = 1.06198772366301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16078.81 -16078.81 -16241.324 -16241.324 314.39389 314.39389 48428.703 48428.703 3594.4334 3594.4334 19000 -16081.414 -16081.414 -16240.519 -16240.519 307.80012 307.80012 48590.718 48590.718 -1212.7138 -1212.7138 Loop time of 2224.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.957 hours/ns, 0.450 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2224.3 | 2224.3 | 2224.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055927 | 0.055927 | 0.055927 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24988 | 0.24988 | 0.24988 | 0.0 | 0.01 Other | | 0.01823 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312600 ave 312600 max 312600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312600 Ave neighs/atom = 78.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.661633897532, Press = -1.90619743577862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16081.414 -16081.414 -16240.519 -16240.519 307.80012 307.80012 48590.718 48590.718 -1212.7138 -1212.7138 20000 -16077.004 -16077.004 -16241.101 -16241.101 317.45702 317.45702 48551.66 48551.66 33.440126 33.440126 Loop time of 2221.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.040 hours/ns, 0.450 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2221.1 | 2221.1 | 2221.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035448 | 0.035448 | 0.035448 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1937 | 0.1937 | 0.1937 | 0.0 | 0.01 Other | | 0.01807 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312390 ave 312390 max 312390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312390 Ave neighs/atom = 78.0975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.63943146622, Press = 1.07821169121654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16077.004 -16077.004 -16241.101 -16241.101 317.45702 317.45702 48551.66 48551.66 33.440126 33.440126 21000 -16081.076 -16081.076 -16242.154 -16242.154 311.61529 311.61529 48531.585 48531.585 410.76503 410.76503 Loop time of 2064.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 573.344 hours/ns, 0.484 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2063.8 | 2063.8 | 2063.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03581 | 0.03581 | 0.03581 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2144 | 0.2144 | 0.2144 | 0.0 | 0.01 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312514 ave 312514 max 312514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312514 Ave neighs/atom = 78.1285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.734719605862, Press = -1.46078487361758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16081.076 -16081.076 -16242.154 -16242.154 311.61529 311.61529 48531.585 48531.585 410.76503 410.76503 22000 -16077.963 -16077.963 -16242.146 -16242.146 317.622 317.622 48577.112 48577.112 -865.69404 -865.69404 Loop time of 2058.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 571.779 hours/ns, 0.486 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2058.2 | 2058.2 | 2058.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035545 | 0.035545 | 0.035545 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19385 | 0.19385 | 0.19385 | 0.0 | 0.01 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312502 ave 312502 max 312502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312502 Ave neighs/atom = 78.1255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.699979226033, Press = 1.57282732770591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16077.963 -16077.963 -16242.146 -16242.146 317.622 317.622 48577.112 48577.112 -865.69404 -865.69404 23000 -16085.369 -16085.369 -16245.44 -16245.44 309.6699 309.6699 48469.358 48469.358 2007.4726 2007.4726 Loop time of 2069.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 574.983 hours/ns, 0.483 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2069.7 | 2069.7 | 2069.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035609 | 0.035609 | 0.035609 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19451 | 0.19451 | 0.19451 | 0.0 | 0.01 Other | | 0.03824 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312520 ave 312520 max 312520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312520 Ave neighs/atom = 78.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.6435962701, Press = -1.39951623917726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16085.369 -16085.369 -16245.44 -16245.44 309.6699 309.6699 48469.358 48469.358 2007.4726 2007.4726 24000 -16080.067 -16080.067 -16244.687 -16244.687 318.46771 318.46771 48607.305 48607.305 -1973.5131 -1973.5131 Loop time of 1911.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 531.050 hours/ns, 0.523 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1911.6 | 1911.6 | 1911.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035911 | 0.035911 | 0.035911 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15502 | 0.15502 | 0.15502 | 0.0 | 0.01 Other | | 0.01827 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312520 ave 312520 max 312520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312520 Ave neighs/atom = 78.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.601247558088, Press = -0.11367809777696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16080.067 -16080.067 -16244.687 -16244.687 318.46771 318.46771 48607.305 48607.305 -1973.5131 -1973.5131 25000 -16080.29 -16080.29 -16243.618 -16243.618 315.96775 315.96775 48506.527 48506.527 1040.4125 1040.4125 Loop time of 1887.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.348 hours/ns, 0.530 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1887.4 | 1887.4 | 1887.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035768 | 0.035768 | 0.035768 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1752 | 0.1752 | 0.1752 | 0.0 | 0.01 Other | | 0.01817 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312432 ave 312432 max 312432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312432 Ave neighs/atom = 78.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.594511032406, Press = 0.588986354845421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16080.29 -16080.29 -16243.618 -16243.618 315.96775 315.96775 48506.527 48506.527 1040.4125 1040.4125 26000 -16080.844 -16080.844 -16241.584 -16241.584 310.9617 310.9617 48571.433 48571.433 -785.06426 -785.06426 Loop time of 1897.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 527.200 hours/ns, 0.527 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1897.7 | 1897.7 | 1897.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035765 | 0.035765 | 0.035765 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15571 | 0.15571 | 0.15571 | 0.0 | 0.01 Other | | 0.01843 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312588 ave 312588 max 312588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312588 Ave neighs/atom = 78.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.629008452372, Press = -0.987725692252056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16080.844 -16080.844 -16241.584 -16241.584 310.9617 310.9617 48571.433 48571.433 -785.06426 -785.06426 27000 -16078.633 -16078.633 -16241.816 -16241.816 315.68721 315.68721 48534.152 48534.152 416.43402 416.43402 Loop time of 1883.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 523.294 hours/ns, 0.531 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1883.6 | 1883.6 | 1883.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045722 | 0.045722 | 0.045722 | 0.0 | 0.00 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.17444 | 0.17444 | 0.17444 | 0.0 | 0.01 Other | | 0.01824 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312496 ave 312496 max 312496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312496 Ave neighs/atom = 78.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.605234283516, Press = 0.326000919922503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16078.633 -16078.633 -16241.816 -16241.816 315.68721 315.68721 48534.152 48534.152 416.43402 416.43402 28000 -16080.978 -16080.978 -16244.244 -16244.244 315.85036 315.85036 48555.488 48555.488 -445.40459 -445.40459 Loop time of 1888.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.596 hours/ns, 0.530 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1888.3 | 1888.3 | 1888.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035737 | 0.035737 | 0.035737 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20451 | 0.20451 | 0.20451 | 0.0 | 0.01 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312524 ave 312524 max 312524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312524 Ave neighs/atom = 78.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.608750910932, Press = 0.332112117985001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16080.978 -16080.978 -16244.244 -16244.244 315.85036 315.85036 48555.488 48555.488 -445.40459 -445.40459 29000 -16083.599 -16083.599 -16246.643 -16246.643 315.41853 315.41853 48536.889 48536.889 -130.95725 -130.95725 Loop time of 1889.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.816 hours/ns, 0.529 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1889.1 | 1889.1 | 1889.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035563 | 0.035563 | 0.035563 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1944 | 0.1944 | 0.1944 | 0.0 | 0.01 Other | | 0.01854 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312524 ave 312524 max 312524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312524 Ave neighs/atom = 78.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.605655387967, Press = -1.03328388117522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16083.599 -16083.599 -16246.643 -16246.643 315.41853 315.41853 48536.889 48536.889 -130.95725 -130.95725 30000 -16075.067 -16075.067 -16242.195 -16242.195 323.3214 323.3214 48581.554 48581.554 -967.52787 -967.52787 Loop time of 1900.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 527.933 hours/ns, 0.526 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1900.3 | 1900.3 | 1900.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035786 | 0.035786 | 0.035786 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15771 | 0.15771 | 0.15771 | 0.0 | 0.01 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312434 ave 312434 max 312434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312434 Ave neighs/atom = 78.1085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.617203101317, Press = 0.938610437402874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16075.067 -16075.067 -16242.195 -16242.195 323.3214 323.3214 48581.554 48581.554 -967.52787 -967.52787 31000 -16081.94 -16081.94 -16243.718 -16243.718 312.97041 312.97041 48485.44 48485.44 1694.2437 1694.2437 Loop time of 1891.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 525.546 hours/ns, 0.529 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1891.7 | 1891.7 | 1891.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035859 | 0.035859 | 0.035859 | 0.0 | 0.00 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.18156 | 0.18156 | 0.18156 | 0.0 | 0.01 Other | | 0.01834 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312494 ave 312494 max 312494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312494 Ave neighs/atom = 78.1235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.650205277017, Press = -1.48267383922369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16081.94 -16081.94 -16243.718 -16243.718 312.97041 312.97041 48485.44 48485.44 1694.2437 1694.2437 32000 -16081.365 -16081.365 -16240.768 -16240.768 308.37535 308.37535 48608.328 48608.328 -1841.8143 -1841.8143 Loop time of 1897.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 527.123 hours/ns, 0.527 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1897.4 | 1897.4 | 1897.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035718 | 0.035718 | 0.035718 | 0.0 | 0.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17442 | 0.17442 | 0.17442 | 0.0 | 0.01 Other | | 0.01811 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312530 ave 312530 max 312530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312530 Ave neighs/atom = 78.1325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.689725977766, Press = 0.201690928901062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16081.365 -16081.365 -16240.768 -16240.768 308.37535 308.37535 48608.328 48608.328 -1841.8143 -1841.8143 33000 -16077.799 -16077.799 -16241.854 -16241.854 317.37367 317.37367 48507.812 48507.812 1148.3214 1148.3214 Loop time of 1881.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 522.774 hours/ns, 0.531 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1881.8 | 1881.8 | 1881.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035803 | 0.035803 | 0.035803 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17596 | 0.17596 | 0.17596 | 0.0 | 0.01 Other | | 0.01818 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312554 ave 312554 max 312554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312554 Ave neighs/atom = 78.1385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.67175270975, Press = -0.226236666502829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16077.799 -16077.799 -16241.854 -16241.854 317.37367 317.37367 48507.812 48507.812 1148.3214 1148.3214 34000 -16082.845 -16082.845 -16247.409 -16247.409 318.36054 318.36054 48567.824 48567.824 -1061.9971 -1061.9971 Loop time of 1883.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 523.317 hours/ns, 0.531 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1883.7 | 1883.7 | 1883.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0355 | 0.0355 | 0.0355 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21392 | 0.21392 | 0.21392 | 0.0 | 0.01 Other | | 0.01816 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312578 ave 312578 max 312578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312578 Ave neighs/atom = 78.1445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.666063990289, Press = -0.740960785875062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16082.845 -16082.845 -16247.409 -16247.409 318.36054 318.36054 48567.824 48567.824 -1061.9971 -1061.9971 35000 -16085.552 -16085.552 -16245.365 -16245.365 309.16857 309.16857 48518.45 48518.45 470.51423 470.51423 Loop time of 1892.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 525.593 hours/ns, 0.529 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1891.9 | 1891.9 | 1891.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055866 | 0.055866 | 0.055866 | 0.0 | 0.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.01 Other | | 0.01815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312446 ave 312446 max 312446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312446 Ave neighs/atom = 78.1115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.640227362777, Press = -0.118692293232887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16085.552 -16085.552 -16245.365 -16245.365 309.16857 309.16857 48518.45 48518.45 470.51423 470.51423 36000 -16078.627 -16078.627 -16241.353 -16241.353 314.8043 314.8043 48558.264 48558.264 -302.66226 -302.66226 Loop time of 1893.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 525.950 hours/ns, 0.528 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1893.2 | 1893.2 | 1893.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035846 | 0.035846 | 0.035846 | 0.0 | 0.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15451 | 0.15451 | 0.15451 | 0.0 | 0.01 Other | | 0.01815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312538 ave 312538 max 312538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312538 Ave neighs/atom = 78.1345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.572645345011, Press = -0.334863080292194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16078.627 -16078.627 -16241.353 -16241.353 314.8043 314.8043 48558.264 48558.264 -302.66226 -302.66226 37000 -16080.827 -16080.827 -16242.142 -16242.142 312.07465 312.07465 48541.657 48541.657 78.605696 78.605696 Loop time of 1886.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.125 hours/ns, 0.530 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1886.6 | 1886.6 | 1886.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035729 | 0.035729 | 0.035729 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19546 | 0.19546 | 0.19546 | 0.0 | 0.01 Other | | 0.01872 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312508 ave 312508 max 312508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312508 Ave neighs/atom = 78.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.549241159548, Press = 0.0881016848953909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16080.827 -16080.827 -16242.142 -16242.142 312.07465 312.07465 48541.657 48541.657 78.605696 78.605696 38000 -16079.164 -16079.164 -16239.557 -16239.557 310.29028 310.29028 48555.525 48555.525 -121.96285 -121.96285 Loop time of 1754.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.049 ns/day, 487.314 hours/ns, 0.570 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1754.1 | 1754.1 | 1754.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035712 | 0.035712 | 0.035712 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.01 Other | | 0.01808 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312552 ave 312552 max 312552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312552 Ave neighs/atom = 78.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.563558268902, Press = -0.467689558089554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16079.164 -16079.164 -16239.557 -16239.557 310.29028 310.29028 48555.525 48555.525 -121.96285 -121.96285 39000 -16085.451 -16085.451 -16244.755 -16244.755 308.1845 308.1845 48544.249 48544.249 -287.60647 -287.60647 Loop time of 1704.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 473.341 hours/ns, 0.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1703.8 | 1703.8 | 1703.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035593 | 0.035593 | 0.035593 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15392 | 0.15392 | 0.15392 | 0.0 | 0.01 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312508 ave 312508 max 312508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312508 Ave neighs/atom = 78.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.540429249441, Press = 0.594149010292637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16085.451 -16085.451 -16244.755 -16244.755 308.1845 308.1845 48544.249 48544.249 -287.60647 -287.60647 40000 -16081.739 -16081.739 -16240.949 -16240.949 308.00305 308.00305 48500.544 48500.544 1417.7397 1417.7397 Loop time of 1711.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 475.517 hours/ns, 0.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1711.7 | 1711.7 | 1711.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035772 | 0.035772 | 0.035772 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.01 Other | | 0.01816 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312484 ave 312484 max 312484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312484 Ave neighs/atom = 78.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.538863921187, Press = -1.16468456145171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16081.739 -16081.739 -16240.949 -16240.949 308.00305 308.00305 48500.544 48500.544 1417.7397 1417.7397 41000 -16078.298 -16078.298 -16244.186 -16244.186 320.92052 320.92052 48615.044 48615.044 -2099.4706 -2099.4706 Loop time of 1713.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 475.947 hours/ns, 0.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1713.2 | 1713.2 | 1713.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035691 | 0.035691 | 0.035691 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15364 | 0.15364 | 0.15364 | 0.0 | 0.01 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312578 ave 312578 max 312578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312578 Ave neighs/atom = 78.1445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.525241683542, Press = -0.0220207078128763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16078.298 -16078.298 -16244.186 -16244.186 320.92052 320.92052 48615.044 48615.044 -2099.4706 -2099.4706 42000 -16085.342 -16085.342 -16245.182 -16245.182 309.22039 309.22039 48492.381 48492.381 1308.8187 1308.8187 Loop time of 1713.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 475.840 hours/ns, 0.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1712.8 | 1712.8 | 1712.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035983 | 0.035983 | 0.035983 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.01 Other | | 0.01809 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312502 ave 312502 max 312502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312502 Ave neighs/atom = 78.1255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.466092218666, Press = -0.356493038462386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16085.342 -16085.342 -16245.182 -16245.182 309.22039 309.22039 48492.381 48492.381 1308.8187 1308.8187 43000 -16078.918 -16078.918 -16243.584 -16243.584 318.55762 318.55762 48610.064 48610.064 -1931.178 -1931.178 Loop time of 1717.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.104 hours/ns, 0.582 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1717.4 | 1717.4 | 1717.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035734 | 0.035734 | 0.035734 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15387 | 0.15387 | 0.15387 | 0.0 | 0.01 Other | | 0.01817 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312576 ave 312576 max 312576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312576 Ave neighs/atom = 78.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423804101841, Press = -0.574391638002269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16078.918 -16078.918 -16243.584 -16243.584 318.55762 318.55762 48610.064 48610.064 -1931.178 -1931.178 44000 -16083.003 -16083.003 -16242.414 -16242.414 308.39236 308.39236 48502.804 48502.804 1181.9114 1181.9114 Loop time of 1716.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 476.725 hours/ns, 0.583 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1716 | 1716 | 1716 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035861 | 0.035861 | 0.035861 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 0.01 Other | | 0.01828 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312440 ave 312440 max 312440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312440 Ave neighs/atom = 78.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.43748425674, Press = 0.239336143808382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16083.003 -16083.003 -16242.414 -16242.414 308.39236 308.39236 48502.804 48502.804 1181.9114 1181.9114 45000 -16080.21 -16080.21 -16241.967 -16241.967 312.92989 312.92989 48588.064 48588.064 -1235.3501 -1235.3501 Loop time of 1723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 478.611 hours/ns, 0.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1722.8 | 1722.8 | 1722.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03572 | 0.03572 | 0.03572 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15547 | 0.15547 | 0.15547 | 0.0 | 0.01 Other | | 0.01811 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312470 ave 312470 max 312470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312470 Ave neighs/atom = 78.1175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.414524568377, Press = -0.810514845901191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16080.21 -16080.21 -16241.967 -16241.967 312.92989 312.92989 48588.064 48588.064 -1235.3501 -1235.3501 46000 -16084.365 -16084.365 -16244.228 -16244.228 309.26608 309.26608 48495.837 48495.837 1312.1145 1312.1145 Loop time of 2136.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.040 ns/day, 593.398 hours/ns, 0.468 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2136 | 2136 | 2136 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035715 | 0.035715 | 0.035715 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17444 | 0.17444 | 0.17444 | 0.0 | 0.01 Other | | 0.03814 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312422 ave 312422 max 312422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312422 Ave neighs/atom = 78.1055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.387500057291, Press = 0.865696975364805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16084.365 -16084.365 -16244.228 -16244.228 309.26608 309.26608 48495.837 48495.837 1312.1145 1312.1145 47000 -16070.136 -16070.136 -16236.733 -16236.733 322.29313 322.29313 48613.361 48613.361 -1452.6043 -1452.6043 Loop time of 2428.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 674.518 hours/ns, 0.412 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2427.9 | 2427.9 | 2427.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065825 | 0.065825 | 0.065825 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2944 | 0.2944 | 0.2944 | 0.0 | 0.01 Other | | 0.01798 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312508 ave 312508 max 312508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312508 Ave neighs/atom = 78.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.433033963846, Press = -1.94125978886147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16070.136 -16070.136 -16236.733 -16236.733 322.29313 322.29313 48613.361 48613.361 -1452.6043 -1452.6043 48000 -16081.252 -16081.252 -16242.621 -16242.621 312.17808 312.17808 48531.685 48531.685 290.86598 290.86598 Loop time of 2408.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 669.006 hours/ns, 0.415 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2408.1 | 2408.1 | 2408.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038605 | 0.038605 | 0.038605 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21215 | 0.21215 | 0.21215 | 0.0 | 0.01 Other | | 0.05816 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312484 ave 312484 max 312484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312484 Ave neighs/atom = 78.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.455450447519, Press = 0.883411567507481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16081.252 -16081.252 -16242.621 -16242.621 312.17808 312.17808 48531.685 48531.685 290.86598 290.86598 49000 -16077.606 -16077.606 -16241.5 -16241.5 317.064 317.064 48542.851 48542.851 161.41434 161.41434 Loop time of 2405.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 668.101 hours/ns, 0.416 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2404.9 | 2404.9 | 2404.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03576 | 0.03576 | 0.03576 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17366 | 0.17366 | 0.17366 | 0.0 | 0.01 Other | | 0.01808 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312502 ave 312502 max 312502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312502 Ave neighs/atom = 78.1255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.454653947084, Press = -0.806537040975654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16077.606 -16077.606 -16241.5 -16241.5 317.064 317.064 48542.851 48542.851 161.41434 161.41434 50000 -16083.297 -16083.297 -16242.579 -16242.579 308.14201 308.14201 48570.613 48570.613 -928.52067 -928.52067 Loop time of 2394.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 665.098 hours/ns, 0.418 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2394.1 | 2394.1 | 2394.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035517 | 0.035517 | 0.035517 | 0.0 | 0.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20361 | 0.20361 | 0.20361 | 0.0 | 0.01 Other | | 0.01806 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312530 ave 312530 max 312530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312530 Ave neighs/atom = 78.1325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.435632808926, Press = 0.369806468156692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16083.297 -16083.297 -16242.579 -16242.579 308.14201 308.14201 48570.613 48570.613 -928.52067 -928.52067 51000 -16082.912 -16082.912 -16243.567 -16243.567 310.79747 310.79747 48501.014 48501.014 1132.7767 1132.7767 Loop time of 2421.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 672.741 hours/ns, 0.413 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2421.5 | 2421.5 | 2421.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075998 | 0.075998 | 0.075998 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2146 | 0.2146 | 0.2146 | 0.0 | 0.01 Other | | 0.03825 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312536 ave 312536 max 312536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312536 Ave neighs/atom = 78.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.421140820912, Press = -0.777308964131425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16082.912 -16082.912 -16243.567 -16243.567 310.79747 310.79747 48501.014 48501.014 1132.7767 1132.7767 52000 -16082.794 -16082.794 -16243.898 -16243.898 311.66627 311.66627 48593.132 48593.132 -1584.1768 -1584.1768 Loop time of 2260.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 627.868 hours/ns, 0.442 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2260 | 2260 | 2260 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036028 | 0.036028 | 0.036028 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20429 | 0.20429 | 0.20429 | 0.0 | 0.01 Other | | 0.03824 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312574 ave 312574 max 312574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312574 Ave neighs/atom = 78.1435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.4205410834, Press = -0.119063882358002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16082.794 -16082.794 -16243.898 -16243.898 311.66627 311.66627 48593.132 48593.132 -1584.1768 -1584.1768 53000 -16085.429 -16085.429 -16245.649 -16245.649 309.95568 309.95568 48418.34 48418.34 3504.2071 3504.2071 Loop time of 2262.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 628.497 hours/ns, 0.442 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2262.3 | 2262.3 | 2262.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036243 | 0.036243 | 0.036243 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19812 | 0.19812 | 0.19812 | 0.0 | 0.01 Other | | 0.01844 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312408 ave 312408 max 312408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312408 Ave neighs/atom = 78.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426288367533, Press = 0.272986404511026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16085.429 -16085.429 -16245.649 -16245.649 309.95568 309.95568 48418.34 48418.34 3504.2071 3504.2071 54000 -16078.628 -16078.628 -16242.442 -16242.442 316.90865 316.90865 48611.103 48611.103 -1957.3829 -1957.3829 Loop time of 2276.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 632.236 hours/ns, 0.439 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2275.8 | 2275.8 | 2275.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036243 | 0.036243 | 0.036243 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21609 | 0.21609 | 0.21609 | 0.0 | 0.01 Other | | 0.01834 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312552 ave 312552 max 312552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312552 Ave neighs/atom = 78.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.387376597303, Press = -0.970165241510812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16078.628 -16078.628 -16242.442 -16242.442 316.90865 316.90865 48611.103 48611.103 -1957.3829 -1957.3829 55000 -16079.901 -16079.901 -16242.843 -16242.843 315.22254 315.22254 48527.17 48527.17 564.35236 564.35236 Loop time of 2223.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.618 hours/ns, 0.450 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2223.1 | 2223.1 | 2223.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035654 | 0.035654 | 0.035654 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2336 | 0.2336 | 0.2336 | 0.0 | 0.01 Other | | 0.03807 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312396 ave 312396 max 312396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312396 Ave neighs/atom = 78.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.376343792904, Press = 0.595302818632266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16079.901 -16079.901 -16242.843 -16242.843 315.22254 315.22254 48527.17 48527.17 564.35236 564.35236 56000 -16084.901 -16084.901 -16243.133 -16243.133 306.10885 306.10885 48548.341 48548.341 -313.25318 -313.25318 Loop time of 2255.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 626.457 hours/ns, 0.443 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2254.9 | 2254.9 | 2254.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038641 | 0.038641 | 0.038641 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23841 | 0.23841 | 0.23841 | 0.0 | 0.01 Other | | 0.01964 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312422 ave 312422 max 312422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312422 Ave neighs/atom = 78.1055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.378030425481, Press = -0.587291211534123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16084.901 -16084.901 -16243.133 -16243.133 306.10885 306.10885 48548.341 48548.341 -313.25318 -313.25318 57000 -16079.647 -16079.647 -16244.259 -16244.259 318.4536 318.4536 48544.849 48544.849 -128.69371 -128.69371 Loop time of 2114.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 587.368 hours/ns, 0.473 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2114.2 | 2114.2 | 2114.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037311 | 0.037311 | 0.037311 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21821 | 0.21821 | 0.21821 | 0.0 | 0.01 Other | | 0.03877 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312422 ave 312422 max 312422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312422 Ave neighs/atom = 78.1055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.370764047841, Press = 0.681781617478558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16079.647 -16079.647 -16244.259 -16244.259 318.4536 318.4536 48544.849 48544.849 -128.69371 -128.69371 58000 -16081.076 -16081.076 -16244.096 -16244.096 315.37381 315.37381 48490.47 48490.47 1534.1078 1534.1078 Loop time of 2100.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 583.422 hours/ns, 0.476 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2100.1 | 2100.1 | 2100.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03625 | 0.03625 | 0.03625 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20614 | 0.20614 | 0.20614 | 0.0 | 0.01 Other | | 0.01856 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312522 ave 312522 max 312522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312522 Ave neighs/atom = 78.1305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.360650718245, Press = -1.49374836428269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16081.076 -16081.076 -16244.096 -16244.096 315.37381 315.37381 48490.47 48490.47 1534.1078 1534.1078 59000 -16083.054 -16083.054 -16244.806 -16244.806 312.91965 312.91965 48607.314 48607.314 -2037.7884 -2037.7884 Loop time of 2114.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 587.476 hours/ns, 0.473 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2114.6 | 2114.6 | 2114.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056423 | 0.056423 | 0.056423 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1866 | 0.1866 | 0.1866 | 0.0 | 0.01 Other | | 0.03205 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312522 ave 312522 max 312522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312522 Ave neighs/atom = 78.1305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.355189528932, Press = 0.797656667497397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16083.054 -16083.054 -16244.806 -16244.806 312.91965 312.91965 48607.314 48607.314 -2037.7884 -2037.7884 60000 -16079.664 -16079.664 -16241.551 -16241.551 313.1815 313.1815 48490.041 48490.041 1766.6539 1766.6539 Loop time of 2109.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 586.017 hours/ns, 0.474 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2109.4 | 2109.4 | 2109.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037566 | 0.037566 | 0.037566 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15749 | 0.15749 | 0.15749 | 0.0 | 0.01 Other | | 0.0186 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312430 ave 312430 max 312430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312430 Ave neighs/atom = 78.1075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 48544.6190697766 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0